Selective labels occur when label observations are subject to a decision-making process; e.g., diagnoses that depend on the administration of laboratory tests. We study a clinically-inspired selective label problem called disparate censorship, where labeling biases vary across subgroups and unlabeled individuals are imputed as “negative” (i.e., no diagnostic test = no illness). Machine learning models naively trained on such labels could amplify labeling bias. Inspired by causal models of selective labels, we propose Disparate Censorship Expectation-Maximization (DCEM), an algorithm for learning in the presence of disparate censorship. We theoretically analyze how DCEM mitigates the effects of disparate censorship on model performance. We validate DCEM on synthetic data, showing that it improves bias mitigation (area between ROC curves) without sacrificing discriminative performance (AUC) compared to baselines. We achieve similar results in a sepsis classification task using clinical data.

In this paper, we study the feature learning ability of two-layer neural networks in the mean-field regime through the lens of kernel methods. To focus on the dynamics of the kernel induced by the first layer, we utilize a two-timescale limit, where the second layer moves much faster than the first layer. In this limit, the learning problem is reduced to the minimization problem over the intrinsic kernel. Then, we show the global convergence of the mean-field Langevin dynamics and derive time and particle discretization error. We also demonstrate that two-layer neural networks can learn a union of multiple reproducing kernel Hilbert spaces more efficiently than any kernel methods, and neural networks aquire data-dependent kernel which aligns with the target function. In addition, we develop a label noise procedure, which converges to the global optimum and show that the degrees of freedom appears as an implicit reguralization.

Deep neural networks (DNNs) have become pivotal in machine learning, but the impact of weight precision, such as in networks with rectified linear units (ReLU), remains underexplored. We analytically investigate the interplay of three key factors: the precision of ReLU network weights, the number of neurons, and the time of the preprocessing algorithm that generates the network description. Our study, which, to the best of our knowledge, is the first formal work on weight precision, yields three main results. (1) We present an exponential time preprocessing algorithm that showcases the possibility of trading ReLU nodes for weight precision. Specifically, our method achieves an exponential reduction in neuron count when computing any function of high complexity with boolean input encoding. What is the implication of the above result in theoretical and practical works? (2) In theory of computing, in general, there is no free lunch. In our case, if you significantly reduce the number of neurons then you should pay the cost in weight precision. To address this, we introduce a notion of network size that considers weight precision in addition to the network's number of neurons. We establish that under this redefined notion of network size, it is generally impossible to exchange neurons for weight precision in ReLU networks of the same (redefined) size. (3) In practice, we show that high weight precision alone cannot help in reducing the neuron count. If instead of our exponential time preprocessing algorithm one uses any polynomial time algorithm, then it is impossible to non-trivially reduce the neuron count, regardless of the high weight precision.

Grokking, or delayed generalization, is a phenomenon where generalization in a deep neural network (DNN) occurs long after achieving near zero training error. Previous studies have reported the occurrence of grokking in specific controlled settings, such as DNNs initialized with large-norm parameters or transformers trained on algorithmic datasets. We demonstrate that grokking is actually much more widespread and materializes in a wide range of practical settings, such as training of a convolutional neural network (CNN) on CIFAR10 or a Resnet on Imagenette. We introduce the new concept of delayed robustness, whereby a DNN groks adversarial examples and becomes robust, long after interpolation and/or generalization. We develop an analytical explanation for the emergence of both delayed generalization and delayed robustness based on the local complexity of a DNN's input-output mapping. Our local complexity measures the density of so-called ``linear regions’’ (aka, spline partition regions) that tile the DNN input space and serves as a utile progress measure for training. We provide the first evidence that, for classification problems, the linear regions undergo a phase transition during training whereafter they migrate away from the training samples (making the DNN mapping smoother there) and towards the decision boundary (making the DNN mapping less smooth there). Grokking occurs post phase transition as a robust partition of the input space thanks to the linearization of the DNN mapping around the training points. Web: https://bit.ly/grok-adversarial.

Learning dynamics from dissipative chaotic systems is notoriously difficult due to their inherent instability, as formalized by their positive Lyapunov exponents, which exponentially amplify errors in the learned dynamics. However, many of these systems exhibit ergodicity and an attractor: a compact and highly complex manifold, to which trajectories converge in finite-time, that supports an invariant measure, i.e., a probability distribution that is invariant under the action of the dynamics, which dictates the long-term statistical behavior of the system. In this work, we leverage this structure to propose a new framework that targets learning the invariant measure as well as the dynamics, in contrast with typical methods that only target the misfit between trajectories, which often leads to divergence as the trajectories' length increases. We use our framework to propose a tractable and sample efficient objective that can be used with any existing learning objectives. Our Dynamics Stable Learning by Invariant Measure (DySLIM) objective enables model training that achieves better point-wise tracking and long-term statistical accuracy relative to other learning objectives. By targeting the distribution with a scalable regularization term, we hope that this approach can be extended to more complex systems exhibiting slowly-variant distributions, such as weather and climate models. Code to reproduce our experiments is available here: https://github.com/google-research/swirl-dynamics/tree/main/swirl_dynamics/projects/ergodic.

Several applications in time series forecasting require predicting multiple steps ahead. Despite the vast amount of literature in the topic, both classical and recent deep learning based approaches have mostly focused on minimising performance averaged over the predicted window. We observe that this can lead to disparate distributions of errors across forecasting steps, especially for recent transformer architectures trained on popular forecasting benchmarks. That is, optimising performance on average can lead to undesirably large errors at specific time-steps. In this work, we present a Constrained Learning approach for long-term time series forecasting that aims to find the best model in terms of average performance that respects a user-defined upper bound on the loss at each time-step. We call our approach loss shaping constraints because it imposes constraints on the loss at each time step, and leverage recent duality results to show that despite its non-convexity, the resulting problem has a bounded duality gap. We propose a practical primal-dual algorithm to tackle it, and demonstrate that the proposed approach exhibits competitive average performance in time series forecasting benchmarks, while shaping the distribution of errors across the predicted window.

In the rapidly evolving field of online test-time adaptation (OTTA), effectively managing distribution shifts is a pivotal concern. State-of-the-art OTTA methodologies often face limitations such as an inadequate target domain information integration, leading to significant issues like catastrophic forgetting and a lack of adaptability in dynamically changing environments. In this paper, we introduce a stationary latent weight inference (SLWI) framework, a novel approach to overcome these challenges. The proposed SLWI uniquely incorporates Bayesian filtering to continually track and update the target model weights along with the source model weight in online settings, thereby ensuring that the adapted model remains responsive to ongoing changes in the target domain. The proposed framework has the peculiar property to identify and backtrack nonlinear weights that exhibit local non-stationarity, thereby mitigating error propagation, a common pitfall of previous approaches. By integrating and refining information from both source and target domains, SLWI presents a robust solution to the persistent issue of domain adaptation in OTTA, significantly improving existing methodologies. The efficacy of SLWI is demonstrated through various experimental setups, showcasing its superior performance in diverse distribution shift scenarios.

In this paper, we investigate the long-term memory learning capabilities of state-space models (SSMs) from the perspective of parameterization. We prove that state-space models without any reparameterization exhibit a memory limitation similar to that of traditional RNNs: the target relationships that can be stably approximated by state-space models must have an exponential decaying memory. Our analysis identifies this ``curse of memory'' as a result of the recurrent weights converging to a stability boundary, suggesting that a reparameterization technique can be effective. To this end, we introduce a class of reparameterization techniques for SSMs that effectively lift its memory limitations. Besides improving approximation capabilities, we further illustrate that a principled choice of reparameterization scheme can also enhance optimization stability. We validate our findings using synthetic datasets, language models and image classifications.

In recent years, the state-of-the-art in deep learning has been dominated by very large models that have been pre-trained on vast amounts of data. The paradigm is very simple: investing more computational resources (optimally) leads to better performance, and even predictably so; neural scaling laws have been derived that accurately forecast the performance of a network for a desired level of compute. This leads to the notion of a 'compute-optimal' model, i.e. a model that allocates a given level of compute during training optimally to maximize performance. In this work, we extend the concept of optimality by allowing for an 'adaptive' model, i.e. a model that can change its shape during training. By doing so, we can design adaptive models that optimally traverse between the underlying scaling laws and outpace their `static' counterparts, leading to a significant reduction in the required compute to reach a given target performance. We show that our approach generalizes across modalities and different shape parameters.

Pruning has emerged as a promising approach for compressing large-scale models, yet its effectiveness in recovering the sparsest of models has not yet been explored. We conducted an extensive series of 485,838 experiments, applying a range of state-of-the-art pruning algorithms to a synthetic dataset we created, named the Cubist Spiral. Our findings reveal a significant gap in performance compared to ideal sparse networks, which we identified through a novel combinatorial search algorithm. We attribute this performance gap to current pruning algorithms' poor behaviour under overparameterization, their tendency to induce disconnected paths throughout the network, and their propensity to get stuck at suboptimal solutions, even when given the optimal width and initialization. This gap is concerning, given the simplicity of the network architectures and datasets used in our study. We hope that our research encourages further investigation into new pruning techniques that strive for true network sparsity.

Feature selection is a crucial tool in machine learning and is widely applied across various scientific disciplines. Traditional supervised methods generally identify a universal set of informative features for the entire population. However, feature relevance often varies with context, while the context itself may not directly affect the outcome variable. Here, we propose a novel architecture for contextual feature selection where the subset of selected features is conditioned on the value of context variables. Our new approach, Conditional Stochastic Gates (c-STG), models the importance of features using conditional Bernoulli variables whose parameters are predicted based on contextual variables. We introduce a hypernetwork that maps context variables to feature selection parameters to learn the context-dependent gates along with a prediction model. We further present a theoretical analysis of our model, indicating that it can improve performance and flexibility over population-level methods in complex feature selection settings. Finally, we conduct an extensive benchmark using simulated and real-world datasets across multiple domains demonstrating that c-STG can lead to improved feature selection capabilities while enhancing prediction accuracy and interpretability.

Cancer, a leading cause of death globally, occurs due to genomic changes and manifests heterogeneously across patients. To advance research on personalized treatment strategies, the effectiveness of various drugs on cells derived from cancers ('cell lines') is experimentally determined in laboratory settings. Nevertheless, variations in the distribution of genomic data and drug responses between cell lines and humans arise due to biological and environmental differences. Moreover, while genomic profiles of many cancer patients are readily available, the scarcity of corresponding drug response data limits the ability to train machine learning models that can predict drug response in patients effectively. Recent cancer drug response prediction methods have largely followed the paradigm of unsupervised domain-invariant representation learning followed by a downstream drug response classification step. Introducing supervision in both stages is challenging due to heterogeneous patient response to drugs and limited drug response data. This paper addresses these challenges through a novel representation learning method in the first phase and weak supervision in the second. Experimental results on real patient data demonstrate the efficacy of our method WISER (Weak supervISion and supErvised Representation learning) over state-of-the-art alternatives on predicting personalized drug response. Our implementation is available at https://github.com/kyrs/WISER

When selecting data for training large-scale models, standard practice is to filter for examples that match human notions of data quality. Such filtering yields qualitatively clean datapoints that intuitively should improve model behavior. However, in practice the opposite can often happen: we find that selecting according to similarity with "high quality" data sources may not increase (and can even hurt) performance compared to randomly selecting data. To develop better methods for selecting data, we start by framing dataset selection as an optimization problem that we can directly solve for: given target tasks, a learning algorithm, and candidate data, select the subset that maximizes model performance. This framework thus avoids handpicked notions of data quality, and instead models explicitly how the learning process uses train datapoints to predict on the target tasks. Our resulting method greatly improves language model (LM) performance on both pre-specified tasks and previously unseen tasks. Specifically, choosing target tasks representative of standard LM problems and evaluating on diverse held-out benchmarks, our selected datasets provide a 2x compute multiplier over baseline methods.

In class-imbalanced learning, the scarcity of information about minority classes presents challenges in obtaining generalizable features for these classes. Leveraging large-scale pre-trained models with powerful generalization capabilities as teacher models can help fill this information gap. Traditional knowledge distillation transfers the label distribution $p(\boldsymbol{y}|\boldsymbol{x})$ predicted by the teacher model to the student model. However, this method falls short on imbalanced data as it fails to capture the class-conditional probability distribution $p(\boldsymbol{x}|\boldsymbol{y})$ from the teacher model, which is crucial for enhancing generalization. To overcome this, we propose Class-Conditional Knowledge Distillation (CCKD), a novel approach that enables learning of the teacher model’s class-conditional probability distribution during the distillation process. Additionally, we introduce Augmented CCKD (ACCKD), which involves distillation on a constructed class-balanced dataset (formed through data mixing) and feature imitation on the entire dataset to further facilitate the learning of features. Experimental results on various imbalanced datasets demonstrate an average accuracy improvement of 7.4% using our method.

New ML models are often derived from existing ones (e.g., through fine-tuning, quantization or distillation), forming an ecosystem where models are *related* to each other and can share structure or even parameter values. Managing such a large and evolving ecosystem of model derivatives is challenging. For instance, the overhead of storing all such models is high, and models may inherit bugs from related models, complicating error attribution and debugging. In this paper, we propose a model versioning and management system called MGit that makes it easier to store, test, update, and collaborate on related models. MGit introduces a lineage graph that records the relationships between models, optimizations to efficiently store model parameters, and abstractions over this lineage graph that facilitate model testing, updating and collaboration. We find that MGit works well in practice: MGit is able to reduce model storage footprint by up to 7$\times$. Additionally, in a user study with 20 ML practitioners, users complete a model updating task 3$\times$ faster on average with MGit.

Online Continual Learning (OCL) addresses the problem of training neural networks on a continuous data stream where multiple classification tasks emerge in sequence. In contrast to offline Continual Learning, data can be seen only once in OCL, which is a very severe constraint. In this context, replay-based strategies have achieved impressive results and most state-of-the-art approaches heavily depend on them. While Knowledge Distillation (KD) has been extensively used in offline Continual Learning, it remains under-exploited in OCL, despite its high potential. In this paper, we analyze the challenges in applying KD to OCL and give empirical justifications. We introduce a direct yet effective methodology for applying Momentum Knowledge Distillation (MKD) to many flagship OCL methods and demonstrate its capabilities to enhance existing approaches. In addition to improving existing state-of-the-art accuracy by more than $10\%$ points on ImageNet100, we shed light on MKD internal mechanics and impacts during training in OCL. We argue that similar to replay, MKD should be considered a central component of OCL. The code is available at https://github.com/Nicolas1203/mkd_ocl.

Neural Ordinary Differential Equations (ODEs) have shown promise in learning continuous dynamics. However, their slow training and inference speed hinder wider applications. In this paper, we propose to optimize Neural ODEs from a spatial and temporal perspective, drawing inspiration from control theory. We aim to find a reasonable depth of the network, accelerating both training and inference while maintaining network performance. Two approaches are proposed. One reformulates training as a minimum-time optimal control problem directly in a single stage to search for the terminal time and network weights. The second approach uses pre-training coupled with a Lyapunov method in an initial stage, and then at a secondary stage introduces a safe terminal time updating mechanism in the forward direction. Experimental results demonstrate the effectiveness of speeding up Neural ODEs.

Group Equivariant CNNs (G-CNNs) have shown promising efficacy in various tasks, owing to their ability to capture hierarchical features in an equivariant manner. However, their equivariance is fixed to the symmetry of the whole group, limiting adaptability to diverse partial symmetries in real-world datasets, such as limited rotation symmetry of handwritten digit images and limited color-shift symmetry of flower images. Recent efforts address this limitation, one example being Partial G-CNN which restricts the output group space of convolution layers to break full equivariance. However, such an approach still fails to adjust equivariance levels across data. In this paper, we propose a novel approach, Variational Partial G-CNN (VP G-CNN), to capture varying levels of partial equivariance specific to each data instance. VP G-CNN redesigns the distribution of the output group elements to be conditioned on input data, leveraging variational inference to avoid overfitting. This enables the model to adjust its equivariance levels according to the needs of individual data points. Additionally, we address training instability inherent in discrete group equivariance models by redesigning the reparametrizable distribution. We demonstrate the effectiveness of VP G-CNN on both toy and real-world datasets, including MNIST67-180, CIFAR10, ColorMNIST, and Flowers102. Our results show robust performance, even in uncertainty metrics.

Dataset distillation has emerged as a strategy to overcome the hurdles associated with large datasets by learning a compact set of synthetic data that retains essential information from the original dataset. While distilled data can be used to train high performing models, little is understood about how the information is stored. In this study, we posit and answer three questions about the behavior, representativeness, and point-wise information content of distilled data. We reveal distilled data cannot serve as a substitute for real data during training outside the standard evaluation setting for dataset distillation. Additionally, the distillation process retains high task performance by compressing information related to the early training dynamics of real models. Finally, we provide an framework for interpreting distilled data and reveal that individual distilled data points contain meaningful semantic information. This investigation sheds light on the intricate nature of distilled data, providing a better understanding on how they can be effectively utilized.

In supervised learning, understanding an input’s proximity to the training data can help a model decide whether it has sufficient evidence for reaching a reliable prediction. While powerful probabilistic models such as Gaussian Processes naturally have this property, deep neural networks often lack it. In this paper, we introduce Distance Aware Bottleneck (DAB), i.e., a new method for enriching deep neural networks with this property. Building on prior information bottleneck approaches, our method learns a codebook that stores a compressed representation of all inputs seen during training. The distance of a new example from this codebook can serve as an uncertainty estimate for the example. The resulting model is simple to train and provides deterministic uncertainty estimates by a single forward pass. Finally, our method achieves better out-of-distribution (OOD) detection and misclassification prediction than prior methods, including expensive ensemble methods, deep kernel Gaussian Processes, and approaches based on the standard information bottleneck.

With the breakthrough of large models, Segment Anything Model (SAM) and its extensions have been attempted to apply in diverse tasks of computer vision. Underwater salient instance segmentation is a foundational and vital step for various underwater vision tasks, which often suffer from low segmentation accuracy due to the complex underwater circumstances and the adaptive ability of models. Moreover, the lack of large-scale datasets with pixel-level salient instance annotations has impeded the development of machine learning techniques in this field. To address these issues, we construct the first large-scale underwater salient instance segmentation dataset (USIS10K), which contains 10,632 underwater images with pixel-level annotations in 7 categories from various underwater scenes. Then, we propose an Underwater Salient Instance Segmentation architecture based on Segment Anything Model (USIS-SAM) specifically for the underwater domain. We devise an Underwater Adaptive Visual Transformer (UA-ViT) encoder to incorporate underwater domain visual prompts into the segmentation network. We further design an out-of-the-box underwater Salient Feature Prompter Generator (SFPG) to automatically generate salient prompters instead of explicitly providing foreground points or boxes as prompts in SAM. Comprehensive experimental results show that our USIS-SAM method can achieve superior performance on USIS10K datasets compared to the state-of-the-art methods. Datasets and codes are released on https://github.com/LiamLian0727/USIS10K.

Traditional studies emphasize the significance of context information in improving matting performance. Consequently, deep learning-based matting methods delve into designing pooling or affinity-based context aggregation modules to achieve superior results. However, these modules cannot well handle the context scale shift caused by the difference in image size during training and inference, resulting in matting performance degradation. In this paper, we revisit the context aggregation mechanisms of matting networks and find that a basic encoder-decoder network without any context aggregation modules can actually learn more universal context aggregation, thereby achieving higher matting performance compared to existing methods. Building on this insight, we present AEMatter, a matting network that is straightforward yet very effective. AEMatter adopts a Hybrid-Transformer backbone with appearance-enhanced axis-wise learning (AEAL) blocks to build a basic network with strong context aggregation learning capability. Furthermore, AEMatter leverages a large image training strategy to assist the network in learning context aggregation from data. Extensive experiments on five popular matting datasets demonstrate that the proposed AEMatter outperforms state-of-the-art matting methods by a large margin. The source code is available at https://github.com/aipixel/AEMatter.

We propose VecKM, a local point cloud geometry encoder that is descriptive and efficient to compute. VecKM leverages a unique approach by vectorizing a kernel mixture to represent the local point cloud. Such representation's descriptiveness is supported by two theorems that validate its ability to reconstruct and preserve the similarity of the local shape. Unlike existing encoders downsampling the local point cloud, VecKM constructs the local geometry encoding using all neighboring points, producing a more descriptive encoding. Moreover, VecKM is efficient to compute and scalable to large point cloud inputs: VecKM reduces the memory cost from $(n^2+nKd)$ to $(nd+np)$; and reduces the major runtime cost from computing $nK$ MLPs to $n$ MLPs, where $n$ is the size of the point cloud, $K$ is the neighborhood size, $d$ is the encoding dimension, and $p$ is a marginal factor. The efficiency is due to VecKM's unique factorizable property that eliminates the need of explicitly grouping points into neighbors. In the normal estimation task, VecKM demonstrates not only 100x faster inference speed but also highest accuracy and strongest robustness. In classification and segmentation tasks, integrating VecKM as a preprocessing module achieves consistently better performance than the PointNet, PointNet++, and point transformer baselines, and runs consistently faster by up to 10 times.

Video encompasses both visual and auditory data, creating a perceptually rich experience where these two modalities complement each other. As such, videos are a valuable type of media for the investigation of the interplay between audio and visual elements. Previous studies of audio-visual modalities primarily focused on either audio-visual representation learning or generative modeling of a modality conditioned on the other, creating a disconnect between these two branches. A unified framework that learns representation and generates modalities has not been developed yet. In this work, we introduce a novel framework called Vision to Audio and Beyond (VAB) to bridge the gap between audio-visual representation learning and vision-to-audio generation. The key approach of VAB is that rather than working with raw video frames and audio data, VAB performs representation learning and generative modeling within latent spaces. In particular, VAB uses a pre-trained audio tokenizer and an image encoder to obtain audio tokens and visual features, respectively. It then performs the pre-training task of visual-conditioned masked audio token prediction. This training strategy enables the model to engage in contextual learning and simultaneous video-to-audio generation. After the pre-training phase, VAB employs the iterative-decoding approach to rapidly generate audio tokens conditioned on visual features. Since VAB is a unified model, its backbone can be fine-tuned for various audio-visual downstream tasks. Our experiments showcase the efficiency of VAB in producing high-quality audio from video, and its capability to acquire semantic audio-visual features, leading to competitive results in audio-visual retrieval and classification.

In contrast to close-set scenarios that restore images from a predefined set of degradations, open-set image restoration aims to handle the unknown degradations that were unforeseen during the pretraining phase, which is less-touched as far as we know. This work study this challenging problem and reveal its essence as unidentified distribution shifts between the test and training data. Recently, test-time adaptation has emerged as a fundamental method to address this inherent disparities. Inspired by it, we propose a test-time degradation adaptation framework for open-set image restoration, which consists of three components, i.e., i) a pre-trained and degradation-agnostic diffusion model for generating clean images, ii) a test-time degradation adapter adapts the unknown degradations based on the input image during the testing phase, and iii) the adapter-guided image restoration guides the model through the adapter to produce the corresponding clean image. Through experiments on multiple degradations, we show that our method achieves comparable even better performance than those task-specific methods. The code is available at https://github.com/XLearning-SCU/2024-ICML-TAO.

Implicit Neural Representations have gained prominence as a powerful framework for capturing complex data modalities, encompassing a wide range from 3D shapes to images and audio. Within the realm of 3D shape representation, Neural Signed Distance Functions (SDF) have demonstrated remarkable potential in faithfully encoding intricate shape geometry. However, learning SDFs from sparse 3D point clouds in the absence of ground truth supervision remains a very challenging task. While recent methods rely on smoothness priors to regularize the learning, our method introduces a regularization term that leverages adversarial samples around the shape to improve the learned SDFs. Through extensive experiments and evaluations, we illustrate the efficacy of our proposed method, highlighting its capacity to improve SDF learning with respect to baselines and the state-of-the-art using synthetic and real data.

Vision Transformer (ViT) architectures represent images as collections of high-dimensional vectorized tokens, each corresponding to a rectangular non-overlapping patch. This representation trades spatial granularity for embedding dimensionality, and results in semantically rich but spatially coarsely quantized feature maps. In order to retrieve spatial details beneficial to fine-grained inference tasks we propose a training-free method inspired by "stochastic resonance." Specifically, we perform sub-token spatial transformations to the input data, and aggregate the resulting ViT features after applying the inverse transformation. The resulting "Stochastic Resonance Transformer" (SRT) retains the rich semantic information of the original representation, but grounds it on a finer-scale spatial domain, partly mitigating the coarse effect of spatial tokenization. SRT is applicable across any layer of any ViT architecture, consistently boosting performance on several tasks including segmentation, classification, depth estimation, and others by up to 14.9% without the need for any fine-tuning. Code: https://github.com/donglao/srt.

Vision language models (VLMs) have shown impressive capabilities across a variety of tasks, from logical reasoning to visual understanding. This opens the door to richer interaction with the world, for example robotic control. However, VLMs produce only textual outputs, while robotic control and other spatial tasks require outputting continuous coordinates, actions, or trajectories. How can we enable VLMs to handle such settings without fine-tuning on task-specific data? In this paper, we propose a novel visual prompting approach for VLMs that we call Prompting with Iterative Visual Optimization (PIVOT), which casts tasks as iterative visual question answering. In each iteration, the image is annotated with a visual representation of proposals that the VLM can refer to (e.g., candidate robot actions, localizations, or trajectories). The VLM then selects the best ones for the task. These proposals are iteratively refined, allowing the VLM to eventually zero in on the best available answer. We investigate PIVOT on real-world robotic navigation, real-world manipulation from images, instruction following in simulation, and additional spatial inference tasks such as localization. We find, perhaps surprisingly, that our approach enables zero-shot control of robotic systems without any robot training data, navigation in a variety of environments, and other capabilities. Although current performance is far from perfect, our work highlights potentials and limitations of this new regime and shows a promising approach for Internet-Scale VLMs in robotic and spatial reasoning domains.

3D molecular representation learning has gained tremendous interest and achieved promising performance in various downstream tasks. A series of recent approaches follow a prevalent framework: an encoder-only model coupled with a coordinate denoising objective. However, through a series of analytical experiments, we prove that the encoder-only model with coordinate denoising objective exhibits inconsistency between pre-training and downstream objectives, as well as issues with disrupted atomic identifiers. To address these two issues, we propose Mol-AE for molecular representation learning, an auto-encoder model using positional encoding as atomic identifiers. We also propose a new training objective named 3D Cloze Test to make the model learn better atom spatial relationships from real molecular substructures. Empirical results demonstrate that Mol-AE achieves a large margin performance gain compared to the current state-of-the-art 3D molecular modeling approach.

We study the problem of obtaining optimal and realistic prescriptions when using ReLU networks for data-driven decision-making. In this setting, the network is used to predict a quantity of interest and then is optimized to retrieve the decisions that maximize the quantity (e.g. find the best prices that maximize revenue). However, optimizing over-parameterized models often produces unrealistic prescriptions, far from the data manifold. This phenomenon is known as the Optimizer's Curse. To tackle this problem, we model the requirement for the resulting decisions to align with the data manifold as a tractable optimization constraint. This is achieved by reformulating the highly nonlinear Local Outlier Factor (LOF) metric as a single linear or quadratic constraint. To solve the problem efficiently for large networks, we propose an adaptive sampling algorithm that reduces the initial hard-to-solve optimization problem into a small number of significantly easier-to-solve problems by restricting the decision space to realistic polytopes, i.e. polytopes of the decision space that contain at least one realistic data point. Experiments on publicly available networks demonstrate the efficacy and scalability of our approach.

In this paper, we investigate the empirical counterpart of Group Distributionally Robust Optimization (GDRO), which aims to minimize the maximal empirical risk across $m$ distinct groups. We formulate empirical GDRO as a *two-level* finite-sum convex-concave minimax optimization problem and develop an algorithm called ALEG to benefit from its special structure. ALEG is a double-looped stochastic primal-dual algorithm that incorporates variance reduction techniques into a modified mirror prox routine. To exploit the two-level finite-sum structure, we propose a simple group sampling strategy to construct the stochastic gradient with a smaller Lipschitz constant and then perform variance reduction for all groups. Theoretical analysis shows that ALEG achieves $\varepsilon$-accuracy within a computation complexity of $\mathcal{O}\left(\frac{m\sqrt{\bar{n}\ln{m}}}{\varepsilon}\right)$, where $\bar n$ is the average number of samples among $m$ groups. Notably, our approach outperforms the state-of-the-art method by a factor of $\sqrt{m}$. Based on ALEG, we further develop a two-stage optimization algorithm called ALEM to deal with the empirical Minimax Excess Risk Optimization (MERO) problem. The computation complexity of ALEM nearly matches that of ALEG, surpassing the rates of existing methods.

The abundance of data has led to the emergence of a variety of optimization techniques that attempt to leverage available side information to provide more anticipative decisions. The wide range of methods and contexts of application have motivated the design of a universal unitless measure of performance known as the coefficient of prescriptiveness. This coefficient was designed to quantify both the quality of contextual decisions compared to a reference one and the prescriptive power of side information. To identify policies that maximize the former in a data-driven context, this paper introduces a distributionally robust contextual optimization model where the coefficient of prescriptiveness substitutes for the classical empirical risk minimization objective. We present a bisection algorithm to solve this model, which relies on solving a series of linear programs when the distributional ambiguity set has an appropriate nested form and polyhedral structure. Studying a contextual shortest path problem, we evaluate the robustness of the resulting policies against alternative methods when the out-of-sample dataset is subject to varying amounts of distribution shift.

Modern machine learning applications have witnessed the remarkable success of optimization algorithms that are designed to find flat minima. Motivated by this design choice, we undertake a formal study that (i) formulates the notion of flat minima, and (ii) studies the complexity of finding them. Specifically, we adopt the trace of the Hessian of the cost function as a measure of flatness, and use it to formally define the notion of approximate flat minima. Under this notion, we then analyze algorithms that find approximate flat minima efficiently. For general cost functions, we discuss a gradient-based algorithm that finds an approximate flat local minimum efficiently. The main component of the algorithm is to use gradients computed from randomly perturbed iterates to estimate a direction that leads to flatter minima. For the setting where the cost function is an empirical risk over training data, we present a faster algorithm that is inspired by a recently proposed practical algorithm called sharpness-aware minimization, supporting its success in practice.

We investigate the finite-time analysis of finding ($\delta, \epsilon$)-stationary points for nonsmooth nonconvex objectives in decentralized stochastic optimization. A set of agents aim at minimizing a global function using only their local information by interacting over a network. We present a novel algorithm, called Multi Epoch Decentralized Online Learning (ME-DOL), for which we establish the sample complexity in various settings. First, using a recently proposed online-to-nonconvex technique, we show that our algorithm recovers the optimal convergence rate of smooth nonconvex objectives. We then extend our analysis to the nonsmooth setting, building on properties of randomized smoothing and Goldstein-subdifferential sets. We establish the sample complexity of $O(\delta^{-1}\epsilon^{-3})$, which to the best of our knowledge is the first finite-time guarantee for decentralized nonsmooth nonconvex stochastic optimization in the first-order setting (without weak-convexity), matching its optimal centralized counterpart. We further prove the same rate for the zero-order oracle setting without using variance reduction.

The *straight-through estimator* (STE) is commonly used to optimize quantized neural networks, yet its contexts of effective performance are still unclear despite empirical successes. To make a step forward in this comprehension, we apply STE to a well-understood problem: *sparse support recovery*. We introduce the *Support Exploration Algorithm* (SEA), a novel algorithm promoting sparsity, and we analyze its performance in support recovery (a.k.a. model selection) problems. SEA explores more supports than the state-of-the-art, leading to superior performance in experiments, especially when the columns of $A$ are strongly coherent. The theoretical analysis considers recovery guarantees when the linear measurements matrix $A$ satisfies the *Restricted Isometry Property* (RIP). The sufficient conditions of recovery are comparable but more stringent than those of the state-of-the-art in sparse support recovery. Their significance lies mainly in their applicability to an instance of the STE.

Variational regularisation is the primary method for solving inverse problems, and recently there has been considerable work leveraging deeply learned regularisation for enhanced performance. However, few results exist addressing the convergence of such regularisation, particularly within the context of critical points as opposed to global minimisers. In this paper, we present a generalised formulation of convergent regularisation in terms of critical points, and show that this is achieved by a class of weakly convex regularisers. We prove convergence of the primal-dual hybrid gradient method for the associated variational problem, and, given a Kurdyka-Łojasiewicz condition, an $\mathcal{O}(\log{k}/k)$ ergodic convergence rate. Finally, applying this theory to learned regularisation, we prove universal approximation for input weakly convex neural networks (IWCNN), and show empirically that IWCNNs can lead to improved performance of learned adversarial regularisers for computed tomography (CT) reconstruction.

In this work, we analyze two of the most fundamental algorithms in geodesically convex optimization: Riemannian gradient descent and (possibly inexact) Riemannian proximal point. We quantify their rates of convergence and produce different variants with several trade-offs. Crucially, we show the iterates naturally stay in a ball around an optimizer, of radius depending on the initial distance and, in some cases, on the curvature. Previous works simply assumed bounded iterates, resulting in rates that were not fully quantified. We also provide an implementable inexact proximal point algorithm and prove several new useful properties of Riemannian proximal methods: they work when positive curvature is present, the proximal operator does not move points away from any optimizer, and we quantify the smoothness of its induced Moreau envelope. Further, we explore beyond our theory with empirical tests.

We focus on constrained, $L$-smooth, potentially stochastic and nonconvex-nonconcave min-max problems either satisfying $\rho$-cohypomonotonicity or admitting a solution to the $\rho$-weakly Minty Variational Inequality (MVI), where larger values of the parameter $\rho>0$ correspond to a greater degree of nonconvexity. These problem classes include examples in two player reinforcement learning, interaction dominant min-max problems, and certain synthetic test problems on which classical min-max algorithms fail. It has been conjectured that first-order methods can tolerate a value of $\rho$ no larger than $\frac{1}{L}$, but existing results in the literature have stagnated at the tighter requirement $\rho < \frac{1}{2L}$. With a simple argument, we obtain optimal or best-known complexity guarantees with cohypomonotonicity or weak MVI conditions for $\rho < \frac{1}{L}$. First main insight for the improvements in the convergence analyses is to harness the recently proposed *conic nonexpansiveness* property of operators. Second, we provide a refined analysis for inexact Halpern iteration that relaxes the required inexactness level to improve some state-of-the-art complexity results even for constrained stochastic convex-concave min-max problems. Third, we analyze a stochastic inexact Krasnosel'skii-Mann iteration with a multilevel Monte Carlo estimator when the assumptions only hold with respect to a solution.

The linear ordering problem consists in finding a linear order $<$ on a finite set $A$ so as to minimize the sum of costs associated with pairs of elements $a, b$ for which $a < b$. The problem is NP-hard and APX-hard. We introduce algorithms for solving the problem *partially* by deciding efficiently for some pairs $(a,b)$ whether $a < b$ is in an optimal solution. To do so, we construct maps from the feasible set of orders to itself and establish efficiently testable conditions on the cost function of the problem for which these maps are improving. We examine the effectiveness and efficiency of these conditions and algorithms empirically, on two data sets.

Many processes in biology and drug discovery involve various 3D interactions between molecules, such as protein and protein, protein and small molecule, etc. Given that different molecules are usually represented in different granularity, existing methods usually encode each type of molecules independently with different models, leaving it defective to learn the various underlying interaction physics. In this paper, we first propose to universally represent an arbitrary 3D complex as a geometric graph of sets, shedding light on encoding all types of molecules with one model. We then propose a Generalist Equivariant Transformer (GET) to effectively capture both domain-specific hierarchies and domain-agnostic interaction physics. To be specific, GET consists of a bilevel attention module, a feed-forward module and a layer normalization module, where each module is E(3) equivariant and specialized for handling sets of variable sizes. Notably, in contrast to conventional pooling-based hierarchical models, our GET is able to retain fine-grained information of all levels. Extensive experiments on the interactions between proteins, small molecules and RNA/DNAs verify the effectiveness and generalization capability of our proposed method across different domains.

Regression trees are a human-comprehensible machine-learning model that can represent complex relationships. They are typically trained using greedy heuristics because computing optimal regression trees is NP-hard. Contrary to this standard practice, we consider optimal methods and improve the scalability of optimal methods by developing three new dynamic programming approaches. First, we improve the performance of a piecewise constant regression tree method using a special algorithm for trees of depth two. Second, we provide the first optimal dynamic programming method for piecewise multiple linear regression. Third, we develop the first optimal method for piecewise simple linear regression, for which we also provide a special algorithm for trees of depth two. The experimental results show that our methods improve scalability by one or more orders of magnitude over the state-of-the-art optimal methods while performing similarly or better in out-of-sample performance.

In this paper, we consider a model called Online Capacitated Coverage Maximization, characterized by two features: (1) the dynamic arrival of online agents following a known identical and independent distribution, and (2) each offline agent is associated with a specific coverage valuation over the groundset of online agents. Additionally, both offline and online agents are assigned integer capacities, reflecting finite budgets and operational constraints. We introduce and analyze two matching policies. The first, a non-adaptive policy, utilizes offline statistics derived from solving a benchmark linear program. The second is an enhanced version equipped with real-time boostings and attenuations. We conduct a comprehensive competitive analysis and characterize the competitive ratio for both policies as functions of two crucial parameters: a lower bound on the matching capacity among offline agents and an upper bound on the number of online agents covering any specific feature for offline agents.

The Frank-Wolfe (FW) method is a popular approach for solving optimization problems with structured constraints that arise in machine learning applications. In recent years, stochastic versions of FW have gained popularity, motivated by large datasets for which the computation of the full gradient is prohibitively expensive. In this paper, we present two new variants of the FW algorithms for stochastic finite-sum minimization. Our algorithms have the best convergence guarantees of existing stochastic FW approaches for both convex and non-convex objective functions. Our methods do not have the issue of permanently collecting large batches, which is common to many stochastic projection-free approaches. Moreover, our second approach does not require either large batches or full deterministic gradients, which is a typical weakness of many techniques for finite-sum problems. The faster theoretical rates of our approaches are confirmed experimentally.

Block coordinate descent is a powerful algorithmic template suitable for big data optimization. This template admits a lot of variants including block gradient descent (BGD), which performs gradient descent on a selected block of variables, while keeping other variables fixed. For a very long time, the stepsize for each block has tacitly been set to one divided by the block-wise Lipschitz smoothness constant, imitating the vanilla stepsize rule for gradient descent (GD). However, such a choice for BGD has not yet been able to theoretically justify its empirical superiority over GD, as existing convergence rates for BGD have worse constants than GD in the deterministic cases. To discover such theoretical justification, we set up a simple environment where we consider BGD applied to least-squares with two blocks of variables. Assuming the data matrix corresponding to each block is orthogonal, we find optimal stepsizes of BGD in closed form, which provably lead to asymptotic convergence rates twice as fast as GD with Polyak's momentum; this means, under that orthogonality assumption, one can accelerate BGD by just tuning stepsizes and without adding any momentum. An application that satisfies this assumption is generalized alternating projection between two subspaces, and applying our stepsizes to it improves the prior convergence rate that was once claimed, slightly inaccurately, to be optimal. The main proof idea is to minimize, in stepsize variables, the spectral radius of a matrix that controls convergence rates.

Despite attaining high empirical generalization, the sharpness of models trained with sharpness-aware minimization (SAM) do not always correlate with generalization error. Instead of viewing SAM as minimizing sharpness to improve generalization, our paper considers a new perspective based on SAM's training dynamics. We propose that perturbations in SAM perform perturbed forgetting, where they discard undesirable model biases to exhibit learning signals that generalize better. We relate our notion of forgetting to the information bottleneck principle, use it to explain observations like the better generalization of smaller perturbation batches, and show that perturbed forgetting can exhibit a stronger correlation with generalization than flatness. While standard SAM targets model biases exposed by the steepest ascent directions, we propose a new perturbation that targets biases exposed through the model's outputs. Our output bias forgetting perturbations outperform standard SAM, GSAM, and ASAM on ImageNet, robustness benchmarks, and transfer to CIFAR-10,100, while sometimes converging to sharper regions. Our results suggest that the benefits of SAM can be explained by alternative mechanistic principles that do not require flatness of the loss surface.

Model-Agnostic Meta-Learning (MAML) and its variants have shown remarkable performance in scenarios characterized by a scarcity of labeled data during the training phase of machine learning models. Despite these successes, MAMLbased approaches encounter significant challenges when there is a substantial discrepancy in the distribution of training and testing tasks, resulting in inefficient learning and limited generalization across domains. Inspired by classical proportional-integral-derivative (PID) control theory, this study introduces a Layer-Adaptive PID (LA-PID) Optimizer, a MAML-based optimizer that employs efficient parameter optimization methods to dynamically adjust task-specific PID control gains at each layer of the network, conducting a first-principles analysis of optimal convergence conditions. A series of experiments conducted on four standard benchmark datasets demonstrate the efficacy of the LA-PID optimizer, indicating that LA-PID achieves state-oftheart performance in few-shot classification and cross-domain tasks, accomplishing these objectives with fewer training steps. Code is available on https://github.com/yuguopin/LA-PID.

We consider the problem of estimating the learning rate in adaptive methods, such as AdaGrad and Adam. We propose Prodigy, an algorithm that provably estimates the distance to the solution $D$, which is needed to set the learning rate optimally. At its core, Prodigy is a modification of the D-Adaptation method for learning-rate-free learning. It improves upon the convergence rate of D-Adaptation by a factor of $\mathcal{O}(\sqrt{\log(D/d_0)})$, where $d_0$ is the initial estimate of $D$. We test Prodigy on 12 common logistic-regression benchmark datasets, VGG11 and ResNet-50 training on CIFAR10, ViT training on Imagenet, LSTM training on IWSLT14, DLRM training on Criteo dataset, VarNet on Knee MRI dataset, as well as RoBERTa and GPT transformer training on BookWiki. Our experimental results show that our approach consistently outperforms D-Adaptation and reaches test accuracy values close to that of hand-tuned Adam.

Constrained optimization offers a powerful framework to prescribe desired behaviors in neural network models. Typically, constrained problems are solved via their min-max Lagrangian formulations, which exhibit unstable oscillatory dynamics when optimized using gradient descent-ascent. The adoption of constrained optimization techniques in the machine learning community is currently limited by the lack of reliable, general-purpose update schemes for the Lagrange multipliers. This paper proposes the νPI algorithm and contributes an optimization perspective on Lagrange multiplier updates based on PI controllers, extending the work of Stooke, Achiam and Abbeel (2020). We provide theoretical and empirical insights explaining the inability of momentum methods to address the shortcomings of gradient descent-ascent, and contrast this with the empirical success of our proposed νPI controller. Moreover, we prove that νPI generalizes popular momentum methods for single-objective minimization. Our experiments demonstrate that νPI reliably stabilizes the multiplier dynamics and its hyperparameters enjoy robust and predictable behavior.

How can we design proteins with desired functions? We are motivated by a chemical intuition that both geometric structure and biochemical properties are critical to a protein's function. In this paper, we propose SurfPro, a new method to generate functional proteins given a desired surface and its associated biochemical properties. SurfPro comprises a hierarchical encoder that progressively models the geometric shape and biochemical features of a protein surface, and an autoregressive decoder to produce an amino acid sequence. We evaluate SurfPro on a standard inverse folding benchmark CATH 4.2 and two functional protein design tasks: protein binder design and enzyme design. Our SurfPro consistently surpasses previous state-of-the-art inverse folding methods, achieving a recovery rate of 57.78% on CATH 4.2 and higher success rates in terms of protein-protein binding and enzyme-substrate interaction scores

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly small percentage are thermodynamically stable, which is a key indicator of the materials that can be experimentally realized. Two fundamental tasks in this area are to (a) predict the stable crystal structure of a known composition of elements and (b) propose novel compositions along with their stable structures. We present FlowMM, a pair of generative models that achieve state-of-the-art performance on both tasks while being more efficient and more flexible than competing methods. We extend Riemannian Flow Matching to suit the symmetries inherent to crystals: translation, rotation, permutation, and periodic boundary conditions. Our framework enables the freedom to choose the flow base distributions, drastically simplifying the problem of learning crystal structures compared with diffusion models. In addition to standard benchmarks, we validate FlowMM's generated structures with quantum chemistry calculations, demonstrating that it is $\sim$3x more efficient, in terms of integration steps, at finding stable materials compared to previous open methods.

Therapeutic peptides have proven to have great pharmaceutical value and potential in recent decades. However, methods of AI-assisted peptide drug discovery are not fully explored. To fill the gap, we propose a target-aware peptide design method called PPFlow, based on conditional flow matching on torus manifolds, to model the internal geometries of torsion angles for the peptide structure design. Besides, we establish a protein-peptide binding dataset named PPBench2024 to fill the void of massive data for the task of structure-based peptide drug design and to allow the training of deep learning methods. Extensive experiments show that PPFlow reaches state-of-the-art performance in tasks of peptide drug generation and optimization in comparison with baseline models, and can be generalized to other tasks including docking and side-chain packing.

Peptides, short chains of amino acid residues, play a vital role in numerous biological processes by interacting with other target molecules, offering substantial potential in drug discovery. In this work, we present *PepFlow*, the first multi-modal deep generative model grounded in the flow-matching framework for the design of full-atom peptides that target specific protein receptors. Drawing inspiration from the crucial roles of residue backbone orientations and side-chain dynamics in protein-peptide interactions, we characterize the peptide structure using rigid backbone frames within the $\mathrm{SE}(3)$ manifold and side-chain angles on high-dimensional tori. Furthermore, we represent discrete residue types in the peptide sequence as categorical distributions on the probability simplex. By learning the joint distributions of each modality using derived flows and vector fields on corresponding manifolds, our method excels in the fine-grained design of full-atom peptides. Harnessing the multi-modal paradigm, our approach adeptly tackles various tasks such as fix-backbone sequence design and side-chain packing through partial sampling. Through meticulously crafted experiments, we demonstrate that *PepFlow* exhibits superior performance in comprehensive benchmarks, highlighting its significant potential in computational peptide design and analysis.

Proteins are complex molecules responsible for different functions in nature. Enhancing the functionality of proteins and cellular fitness can significantly impact various industries. However, protein optimization using computational methods remains challenging, especially when starting from low-fitness sequences. We propose LatProtRL, an optimization method to efficiently traverse a latent space learned by an encoder-decoder leveraging a large protein language model. To escape local optima, our optimization is modeled as a Markov decision process using reinforcement learning acting directly in latent space. We evaluate our approach on two important fitness optimization tasks, demonstrating its ability to achieve comparable or superior fitness over baseline methods. Our findings and in vitro evaluation show that the generated sequences can reach high-fitness regions, suggesting a substantial potential of LatProtRL in lab-in-the-loop scenarios.

Neural audio synthesis methods now allow specifying ideas in natural language. However, these methods produce results that cannot be easily tweaked, as they are based on large latent spaces and up to billions of uninterpretable parameters. We propose a text-to-audio generation method that leverages a virtual modular sound synthesizer with only 78 parameters. Synthesizers have long been used by skilled sound designers for media like music and film due to their flexibility and intuitive controls. Our method, CTAG, iteratively updates a synthesizer's parameters to produce high-quality audio renderings of text prompts that can be easily inspected and tweaked. Sounds produced this way are also more abstract, capturing essential conceptual features over fine-grained acoustic details, akin to how simple sketches can vividly convey visual concepts. Our results show how CTAG produces sounds that are distinctive, perceived as artistic, and yet similarly identifiable to recent neural audio synthesis models, positioning it as a valuable and complementary tool.

The stochastic proximal gradient method is a powerful generalization of the widely used stochastic gradient descent (SGD) method and has found numerous applications in Machine Learning. However, it is notoriously known that this method fails to converge in non-convex settings where the stochastic noise is significant (i.e. when only small or bounded batch sizes are used). In this paper, we focus on the stochastic proximal gradient method with Polyak momentum. We prove this method attains an optimal convergence rate for non-convex composite optimization problems, regardless of batch size. Additionally, we rigorously analyze the variance reduction effect of the Polyak momentum in the composite optimization setting and we show the method also converges when the proximal step can only be solved inexactly. Finally, we provide numerical experiments to validate our theoretical results.

This paper studies the performative prediction problem where a learner aims to minimize the expected loss with a decision-dependent data distribution. Such setting is motivated when outcomes can be affected by the prediction model, e.g., in strategic classification. We consider a state-dependent setting where the data distribution evolves according to an underlying controlled Markov chain. We focus on stochastic derivative free optimization (DFO) where the learner is given access to a loss function evaluation oracle with the above Markovian data. We propose a two-timescale DFO($\lambda$) algorithm that features (i) a sample accumulation mechanism that utilizes every observed sample to estimate the overall gradient of performative risk, and (ii) a two-timescale diminishing step size that balances the rates of DFO updates and bias reduction. Under a general non-convex optimization setting, we show that DFO($\lambda$) requires ${\cal O}( 1 /\epsilon^3)$ samples (up to a log factor) to attain a near-stationary solution with expected squared gradient norm less than $\epsilon > 0$. Numerical experiments verify our analysis.

Serving generative inference of the large language model is a crucial component of contemporary AI applications. In this paper, our focus lies in deploying such services in a heterogeneous and cross-datacenter setting to mitigate the substantial inference costs typically associated with a single centralized datacenter. Towards this end, we propose HexGen, a flexible distributed inference engine that uniquely supports the asymmetric partition of generative inference computations over both tensor model parallelism and pipeline parallelism, which allows for effective deployment across diverse GPUs interconnected by a fully heterogeneous network. We further propose a sophisticated scheduling algorithm grounded in constrained optimization that can adaptively assign asymmetric inference computation across the GPUs to fulfill inference requests while maintaining acceptable latency levels. We conduct an extensive empirical study to evaluate the efficiency of HexGen by serving the state-of-the-art Llama-2 (70B) model. The experimental results suggest that HexGen can choose to achieve up to $2.3\times$ lower latency deadlines or tolerate up to $4\times$ more traffic request rates compared with the homogeneous baseline given the same budget.

Decentralized learning recently has received increasing attention in machine learning due to its advantages in implementation simplicity and system robustness, data privacy. Meanwhile, the adaptive gradient methods show superior performances in many machine learning tasks such as training neural networks. Although some works focus on studying decentralized optimization algorithms with adaptive learning rates, these adaptive decentralized algorithms still suffer from high sample complexity. To fill these gaps, we propose a class of faster adaptive decentralized algorithms (i.e., AdaMDOS and AdaMDOF) for distributed nonconvex stochastic and finite-sum optimization, respectively. Moreover, we provide a solid convergence analysis framework for our methods. In particular, we prove that our AdaMDOS obtains a near-optimal sample complexity of $\tilde{O}(\epsilon^{-3})$ for finding an $\epsilon$-stationary solution of nonconvex stochastic optimization. Meanwhile, our AdaMDOF obtains a near-optimal sample complexity of $O(\sqrt{n}\epsilon^{-2})$ for finding an $\epsilon$-stationary solution of for nonconvex finite-sum optimization, where $n$ denotes the sample size. To the best of our knowledge, our AdaMDOF algorithm is the first adaptive decentralized algorithm for nonconvex finite-sum optimization. Some experimental results demonstrate efficiency of our algorithms.

Federated Learning (FL) enables multiple devices to collaboratively train a shared model while ensuring data privacy. The selection of participating devices in each training round critically affects both the model performance and training efficiency, especially given the vast heterogeneity in training capabilities and data distribution across devices. To deal with these challenges, we introduce a novel device selection solution called FedRank, which is based on an end-to-end, ranking-based model that is pre-trained by imitation learning against state-of-the-art analytical approaches. It not only considers data and system heterogeneity at runtime but also adaptively and efficiently chooses the most suitable clients for model training. Specifically, FedRank views client selection in FL as a ranking problem and employs a pairwise training strategy for the smart selection process. Additionally, an imitation learning-based approach is designed to counteract the cold-start issues often seen in state-of-the-art learning-based approaches. Experimental results reveal that FedRank boosts model accuracy by 5.2% to 56.9%, accelerates the training convergence up to $2.01 \times$ and saves the energy consumption up to 40.1%.

Federated compositional optimization has been actively studied in the past few years. However, existing methods mainly focus on the two-level compositional optimization problem, which cannot be directly applied to the multi-level counterparts. Moreover, the convergence rate of existing federated two-level compositional optimization learning algorithms fails to achieve linear speedup with respect to the number of workers under heterogeneous settings. After identifying the reason for this failure, we developed a novel federated stochastic multi-level compositional optimization algorithm by introducing a novel Jacobian-vector product estimator. This innovation mitigates both the heterogeneity issue and the communication efficiency issue simultaneously. We then theoretically proved that our algorithm can achieve the level-independent and linear speedup convergence rate for nonconvex problems. To our knowledge, this is the first time that a federated learning algorithm can achieve such a favorable convergence rate for multi-level compositional problems. Moreover, experimental results confirm the efficacy of our algorithm.

The possibility of adversarial (a.k.a., Byzantine) clients makes federated learning (FL) prone to arbitrary manipulation. The natural approach to robustify FL against adversarial clients is to replace the simple averaging operation at the server in the standard $\mathsf{FedAvg}$ algorithm by a robust averaging rule. While a significant amount of work has been devoted to studying the convergence of federated robust averaging (which we denote by $\mathsf{FedRo}$), prior work has largely ignored the impact of client subsampling and local steps, two fundamental FL characteristics. While client subsampling increases the effective fraction of Byzantine clients, local steps increase the drift between the local updates computed by honest (i.e., non-Byzantine) clients. Consequently, a careless deployment of $\mathsf{FedRo}$ could yield poor performance. We validate this observation by presenting an in-depth analysis of $\mathsf{FedRo}$ tightly analyzing the impact of client subsampling and local steps. Specifically, we present a sufficient condition on client subsampling for nearly-optimal convergence of $\mathsf{FedRo}$ (for smooth non-convex loss). Also, we show that the rate of improvement in learning accuracy diminishes with respect to the number of clients subsampled, as soon as the sample size exceeds a threshold value. Interestingly, we also observe that under a careful choice of step-sizes, the learning error due to Byzantine clients decreases with the number of local steps. We validate our theory by experiments on the FEMNIST and CIFAR-$10$ image classification tasks.

Federated representation learning (FRL) is a popular personalized federated learning (FL) framework where clients work together to train a common representation while retaining their personalized heads. Existing studies, however, largely focus on the over-parameterized regime. In this paper, we make the initial efforts to investigate FRL in the under-parameterized regime, where the FL model is insufficient to express the variations in all ground-truth models. We propose a novel FRL algorithm FLUTE, and theoretically characterize its sample complexity and convergence rate for linear models in the under-parameterized regime. To the best of our knowledge, this is the first FRL algorithm with provable performance guarantees in this regime. FLUTE features a data-independent random initialization and a carefully designed objective function that aids the distillation of subspace spanned by the global optimal representation from the misaligned local representations. On the technical side, we bridge low-rank matrix approximation techniques with the FL analysis, which may be of broad interest. We also extend FLUTE beyond linear representations. Experimental results demonstrate that FLUTE outperforms state-of-the-art FRL solutions in both synthetic and real-world tasks.

This paper studies decentralized optimization problem, where the local objective on each node is an average of a finite set of convex functions and the global function is strongly convex. We propose an efficient stochastic variance reduced first-order method that allows the different nodes to establish their stochastic local gradient estimator with different mini-batch sizes per iteration. We prove the upper bound on the computation time of the proposed method contains the dependence on the global condition number, which is sharper than the previous results that only depend on the local condition numbers. Compared with the state-of-the-art methods, we also show that our method requires less local incremental first-order oracle calls and comparable communication cost. We further perform numerical experiments to validate the advantage of our method.

Modern advancements in large-scale machine learning would be impossible without the paradigm of data-parallel distributed computing. Since distributed computing with large-scale models imparts excessive pressure on communication channels, significant recent research has been directed toward co-designing communication compression strategies and training algorithms with the goal of reducing communication costs. While pure data parallelism allows better data scaling, it suffers from poor model scaling properties. Indeed, compute nodes are severely limited by memory constraints, preventing further increases in model size. For this reason, the latest achievements in training giant neural network models also rely on some form of model parallelism. In this work, we take a closer theoretical look at Independent Subnetwork Training (IST), which is a recently proposed and highly effective technique for solving the aforementioned problems. We identify fundamental differences between IST and alternative approaches, such as distributed methods with compressed communication, and provide a precise analysis of its optimization performance on a quadratic model.

While semidefinite programming (SDP) has traditionally been limited to moderate-sized problems, recent algorithms augmented with matrix sketching techniques have enabled solving larger SDPs. However, these methods achieve scalability at the cost of an increase in the number of necessary iterations, resulting in slower convergence as the problem size grows. Furthermore, they require iteration-dependent parameter schedules that prohibit effective utilization of warm-start initializations important in practical applications with incrementally-arriving data or mixed-integer programming. We present Unified Spectral Bundling with Sketching (USBS), a provably correct, fast and scalable algorithm for solving massive SDPs that can leverage a warm-start initialization to further accelerate convergence. Our proposed algorithm is a spectral bundle method for solving general SDPs containing both equality and inequality constraints. Moveover, when augmented with an optional matrix sketching technique, our algorithm achieves the dramatically improved scalability of previous work while sustaining convergence speed. We empirically demonstrate the effectiveness of our method across multiple applications, with and without warm-starting. For example, USBS provides a 500x speed-up over the state-of-the-art scalable SDP solver on an instance with over 2 billion decision variables. We make our implementation in pure JAX publicly available.

The turnstile data stream model offers the most flexible framework where data can be manipulated dynamically, i.e., rows, columns, and even single entries of an input matrix can be added, deleted, or updated multiple times in a data stream. We develop a novel algorithm for sampling rows $a_i$ of a matrix $A\in\mathbb{R}^{n\times d}$, proportional to their $\ell_p$ norm, when $A$ is presented in a turnstile data stream. Our algorithm not only returns the set of sampled row indexes, it also returns slightly perturbed rows $\tilde{a}_i \approx a_i$, and approximates their sampling probabilities up to $\varepsilon$ relative error. When combined with preconditioning techniques, our algorithm extends to $\ell_p$ leverage score sampling over turnstile data streams. With these properties in place, it allows us to simulate subsampling constructions of coresets for important regression problems to operate over turnstile data streams with very little overhead compared to their respective off-line subsampling algorithms. For logistic regression, our framework yields the first algorithm that achieves a $(1+\varepsilon)$ approximation and works in a turnstile data stream using polynomial sketch/subsample size, improving over $O(1)$ approximations, or $\exp(1/\varepsilon)$ sketch size of previous work. We compare experimentally to plain oblivious sketching and plain leverage score sampling algorithms for $\ell_p$ and logistic regression.

In federated learning (FL), data heterogeneity is the main reason that existing theoretical analyses are pessimistic about the convergence rate. In particular, for many FL algorithms, the convergence rate grows dramatically when the number of local updates becomes large, especially when the product of the gradient divergence and local Lipschitz constant is large. However, empirical studies can show that more local updates can improve the convergence rate even when these two parameters are large, which is inconsistent with the theoretical findings. This paper aims to bridge this gap between theoretical understanding and practical performance by providing a theoretical analysis from a new perspective on data heterogeneity. In particular, we propose a new and weaker assumption compared to the local Lipschitz gradient assumption, named the heterogeneity-driven pseudo-Lipschitz assumption. We show that this and the gradient divergence assumptions can jointly characterize the effect of data heterogeneity. By deriving a convergence upper bound for FedAvg and its extensions, we show that, compared to the existing works, local Lipschitz constant is replaced by the much smaller heterogeneity-driven pseudo-Lipschitz constant and the corresponding convergence upper bound can be significantly reduced for the same number of local updates, although its order stays the same. In addition, when the local objective function is quadratic, more insights on the impact of data heterogeneity can be obtained using the heterogeneity-driven pseudo-Lipschitz constant. For example, we can identify a region where FedAvg can outperform mini-batch SGD even when the gradient divergence can be arbitrarily large. Our findings are validated using experiments.

Research into optimisation for deep learning is characterised by a tension between the computational efficiency of first-order, gradient-based methods (such as SGD and Adam) and the theoretical efficiency of second-order, curvature-based methods (such as quasi-Newton methods and K-FAC). Noting that second-order methods often only function effectively with the addition of stabilising heuristics (such as Levenberg-Marquardt damping), we ask how much these (as opposed to the second-order curvature model) contribute to second-order algorithms' performance. We thus study AdamQLR: an optimiser combining damping and learning rate selection techniques from K-FAC (Martens & Grosse, 2015) with the update directions proposed by Adam, inspired by considering Adam through a second-order lens. We evaluate AdamQLR on a range of regression and classification tasks at various scales and hyperparameter tuning methodologies, concluding K-FAC's adaptive heuristics are of variable standalone general effectiveness, and finding an untuned AdamQLR setting can achieve comparable performance vs runtime to tuned benchmarks.

The $2$-Wasserstein distance is sensitive to minor geometric differences between distributions, making it a very powerful dissimilarity metric. However, due to this sensitivity, a small outlier mass can also cause a significant increase in the $2$-Wasserstein distance between two similar distributions. Similarly, sampling discrepancy can cause the empirical $2$-Wasserstein distance on $n$ samples in $\mathbb{R}^2$ to converge to the true distance at a rate of $n^{-1/4}$, which is significantly slower than the rate of $n^{-1/2}$ for $1$-Wasserstein distance. We introduce a new family of distances parameterized by $k \ge 0$, called $k$-RPW that is based on computing the partial $2$-Wasserstein distance. We show that (1) $k$-RPW satisfies the metric properties, (2) $k$-RPW is robust to small outlier mass while retaining the sensitivity of $2$-Wasserstein distance to minor geometric differences, and (3) when $k$ is a constant, $k$-RPW distance between empirical distributions on $n$ samples in $\mathbb{R}^2$ converges to the true distance at a rate of $n^{-1/3}$, which is faster than the convergence rate of $n^{-1/4}$ for the $2$-Wasserstein distance. Using the partial $p$-Wasserstein distance, we extend our distance to any $p \in [1,\infty]$. By setting parameters $k$ or $p$ appropriately, we can reduce our distance to the total variation, $p$-Wasserstein, and the Lévy-Prokhorov distances. Experiments show that our distance function achieves higher accuracy in comparison to the $1$-Wasserstein, $2$-Wasserstein, and TV distances for image retrieval tasks on noisy real-world data sets.

In classic Reinforcement Learning (RL), the agent maximizes an additive objective of the visited states, e.g., a value function. Unfortunately, objectives of this type cannot model many real-world applications such as experiment design, exploration, imitation learning, and risk-averse RL to name a few. This is due to the fact that additive objectives disregard interactions between states that are crucial for certain tasks. To tackle this problem, we introduce Global RL (GRL), where rewards are globally defined over trajectories instead of locally over states. Global rewards can capture negative interactions among states, e.g., in exploration, via submodularity, positive interactions, e.g., synergetic effects, via supermodularity, while mixed interactions via combinations of them. By exploiting ideas from submodular optimization, we propose a novel algorithmic scheme that converts any GRL problem to a sequence of classic RL problems and solves it efficiently with curvature-dependent approximation guarantees. We also provide hardness of approximation results and empirically demonstrate the effectiveness of our method on several GRL instances.

It is vital to learn effective policies that can be transferred to different domains with dynamics discrepancies in reinforcement learning (RL). In this paper, we consider dynamics adaptation settings where there exists dynamics mismatch between the source domain and the target domain, and one can get access to sufficient source domain data, while can only have limited interactions with the target domain. Existing methods address this problem by learning domain classifiers, performing data filtering from a value discrepancy perspective, etc. Instead, we tackle this challenge from a decoupled representation learning perspective. We perform representation learning only in the target domain and measure the representation deviations on the transitions from the source domain, which we show can be a signal of dynamics mismatch. We also show that representation deviation upper bounds performance difference of a given policy in the source domain and target domain, which motivates us to adopt representation deviation as a reward penalty. The produced representations are not involved in either policy or value function, but only serve as a reward penalizer. We conduct extensive experiments on environments with kinematic and morphology mismatch, and the results show that our method exhibits strong performance on many tasks. Our code is publicly available at https://github.com/dmksjfl/PAR.

In real-world scenarios, arbitrary interactions with the environment can often be costly, and actions of expert demonstrations are not always available. To reduce the need for both, offline Learning from Observations (LfO) is extensively studied: the agent learns to solve a task given only expert states and task-agnostic non-expert state-action pairs. The state-of-the-art DIstribution Correction Estimation (DICE) methods, as exemplified by SMODICE, minimize the state occupancy divergence between the learner's and empirical expert policies. However, such methods are limited to either $f$-divergences (KL and $\chi^2$) or Wasserstein distance with Rubinstein duality, the latter of which constrains the underlying distance metric crucial to the performance of Wasserstein-based solutions. To enable more flexible distance metrics, we propose Primal Wasserstein DICE (PW-DICE). It minimizes the primal Wasserstein distance between the learner and expert state occupancies and leverages a contrastively learned distance metric. Theoretically, our framework is a generalization of SMODICE, and is the first work that unifies $f$-divergence and Wasserstein minimization. Empirically, we find that PW-DICE improves upon several state-of-the-art methods. The code is available at https://github.com/KaiYan289/PW-DICE.

Recent studies on online reinforcement learning (RL) have demonstrated the advantages of learning multiple behaviors from a single task, as in the case of few-shot adaptation to a new environment. Although this approach is expected to yield similar benefits in offline RL, appropriate methods for learning multiple solutions have not been fully investigated in previous studies. In this study, we therefore addressed the problem of finding multiple solutions from a single task in offline RL. We propose algorithms that can learn multiple solutions in offline RL, and empirically investigate their performance. Our experimental results show that the proposed algorithm learns multiple qualitatively and quantitatively distinctive solutions in offline RL.

Can we pre-train a generalist agent from a large amount of unlabeled offline trajectories such that it can be immediately adapted to any new downstream tasks in a zero-shot manner? In this work, we present a functional reward encoding (FRE) as a general, scalable solution to this zero-shot RL problem. Our main idea is to learn functional representations of any arbitrary tasks by encoding their state-reward samples using a transformer-based variational auto-encoder. This functional encoding not only enables the pre-training of an agent from a wide diversity of general unsupervised reward functions, but also provides a way to solve any new downstream tasks in a zero-shot manner, given a small number of reward-annotated samples. We empirically show that FRE agents trained on diverse random unsupervised reward functions can generalize to solve novel tasks in a range of simulated robotic benchmarks, often outperforming previous zero-shot RL and offline RL methods.

Robust Reinforcement Learning (RRL) is a promising Reinforcement Learning (RL) paradigm aimed at training robust to uncertainty or disturbances models, making them more efficient for real-world applications. Following this paradigm, uncertainty or disturbances are interpreted as actions of a second adversarial agent, and thus, the problem is reduced to seeking the agents' policies robust to any opponent's actions. This paper is the first to propose considering the RRL problems within the positional differential game theory, which helps us to obtain theoretically justified intuition to develop a centralized Q-learning approach. Namely, we prove that under Isaacs's condition (sufficiently general for real-world dynamical systems), the same Q-function can be utilized as an approximate solution of both minimax and maximin Bellman equations. Based on these results, we present the Isaacs Deep Q-Network algorithms and demonstrate their superiority compared to other baseline RRL and Multi-Agent RL algorithms in various environments.

Motivated by the success of Transformers when applied to sequences of discrete symbols, token-based world models (TBWMs) were recently proposed as sample-efficient methods. In TBWMs, the world model consumes agent experience as a language-like sequence of tokens, where each observation constitutes a sub-sequence. However, during imagination, the sequential token-by-token generation of next observations results in a severe bottleneck, leading to long training times, poor GPU utilization, and limited representations. To resolve this bottleneck, we devise a novel Parallel Observation Prediction (POP) mechanism. POP augments a Retentive Network (RetNet) with a novel forward mode tailored to our reinforcement learning setting. We incorporate POP in a novel TBWM agent named REM (Retentive Environment Model), showcasing a 15.4x faster imagination compared to prior TBWMs. REM attains superhuman performance on 12 out of 26 games of the Atari 100K benchmark, while training in less than 12 hours. Our code is available at https://github.com/leor-c/REM

We present Premier-TACO, a multitask feature representation learning approach designed to improve few-shot policy learning efficiency in sequential decision-making tasks. Premier-TACO leverages a subset of multitask offline datasets for pretraining a general feature representation, which captures critical environmental dynamics and is fine-tuned using minimal expert demonstrations. It advances the temporal action contrastive learning (TACO) objective, known for state-of-the-art results in visual control tasks, by incorporating a novel negative example sampling strategy. This strategy is crucial in significantly boosting TACO’s computational efficiency, making large-scale multitask offline pretraining feasible. Our extensive empirical evaluation in a diverse set of continuous control benchmarks including Deepmind Control Suite, MetaWorld, and LIBERO demonstrate Premier-TACO’s effective- ness in pretraining visual representations, significantly enhancing few-shot imitation learning of novel tasks.

Preference-based Reinforcement Learning (PbRL) circumvents the need for reward engineering by harnessing human preferences as the reward signal. However, current PbRL methods excessively depend on high-quality feedback from domain experts, which results in a lack of robustness. In this paper, we present RIME, a robust PbRL algorithm for effective reward learning from noisy preferences. Our method utilizes a sample selection-based discriminator to dynamically filter out noise and ensure robust training. To counteract the cumulative error stemming from incorrect selection, we suggest a warm start for the reward model, which additionally bridges the performance gap during the transition from pre-training to online training in PbRL. Our experiments on robotic manipulation and locomotion tasks demonstrate that RIME significantly enhances the robustness of the state-of-the-art PbRL method. Code is available at https://github.com/CJReinforce/RIME_ICML2024.

We study how to make decisions that minimize Bayesian regret in offline linear bandits. Prior work suggests that one must take actions with maximum lower confidence bound (LCB) on their reward. We argue that reliance on LCB is inherently flawed in this setting and propose a new algorithm that directly minimizes upper-bounds on the Bayesian regret using efficient conic optimization solvers. Our bounds build heavily on new connections to monetary risk measures. Proving a matching lower-bound, we show that our upper-bounds are tight, and by minimizing them we are guaranteed to outperform the LCB approach. Our numerical results on synthetic domains confirm that our approach is superior to maximizing LCB.

In recent years, Reinforcement Learning (RL) has shown great promise in session-based recommendation. Sequential models that use RL have reached state-of-the-art performance for the Next-item Prediction (NIP) task. This result is intriguing, as the NIP task only evaluates how well the system can correctly recommend the next item to the user, while the goal of RL is to find a policy that optimizes rewards in the long term -- sometimes at the expense of suboptimal short-term performance. Then, how can RL improve the system's performance on short-term metrics? This article investigates this question by exploring proxy learning objectives, which we identify as goals RL models might be following, and thus could explain the performance boost. We found that RL -- when used as an auxiliary loss -- promotes the learning of embeddings that capture information about the user's previously interacted items. Subsequently, we replaced the RL objective with a straightforward auxiliary loss designed to predict the number of items the user interacted with. This substitution results in performance gains comparable to RL. These findings pave the way to improve performance and understanding of RL methods for recommender systems.

We study risk-sensitive reinforcement learning (RL), a crucial field due to its ability to enhance decision-making in scenarios where it is essential to manage uncertainty and minimize potential adverse outcomes. Particularly, our work focuses on applying the entropic risk measure to RL problems. While existing literature primarily investigates the online setting, there remains a large gap in understanding how to efficiently derive a near-optimal policy based on this risk measure using only a pre-collected dataset. We center on the linear Markov Decision Process (MDP) setting, a well-regarded theoretical framework that has yet to be examined from a risk-sensitive standpoint. In response, we introduce two provably sample-efficient algorithms. We begin by presenting a risk-sensitive pessimistic value iteration algorithm, offering a tight analysis by leveraging the structure of the risk-sensitive performance measure. To further improve the obtained bounds, we propose another pessimistic algorithm that utilizes variance information and reference-advantage decomposition, effectively improving both the dependence on the space dimension $d$ and the risk-sensitivity factor. To the best of our knowledge, we obtain the first provably efficient risk-sensitive offline RL algorithms.

In Reinforcement Learning (RL), designing precise reward functions remains to be a challenge, particularly when aligning with human intent. Preference-based RL (PbRL) was introduced to address this problem by learning reward models from human feedback. However, existing PbRL methods have limitations as they often overlook the second-order preference that indicates the relative strength of preference. In this paper, we propose Listwise Reward Estimation (LiRE), a novel approach for offline PbRL that leverages second-order preference information by constructing a Ranked List of Trajectories (RLT), which can be efficiently built by using the same ternary feedback type as traditional methods. To validate the effectiveness of LiRE, we propose a new offline PbRL dataset that objectively reflects the effect of the estimated rewards. Our extensive experiments on the dataset demonstrate the superiority of LiRE, i.e., outperforming state-of-the-art baselines even with modest feedback budgets and enjoying robustness with respect to the number of feedbacks and feedback noise. Our code is available at https://github.com/chwoong/LiRE

Decision making demands intricate interplay between perception, memory, and reasoning to discern optimal policies. Conventional approaches to decision making face challenges related to low sample efficiency and poor generalization. In contrast, foundation models in language and vision have showcased rapid adaptation to diverse new tasks. Therefore, we advocate for the construction of foundation agents as a transformative shift in the learning paradigm of agents. This proposal is underpinned by the formulation of foundation agents with their fundamental characteristics and challenges motivated by the success of large language models (LLMs). Moreover, we specify the roadmap of foundation agents from large interactive data collection or generation, to self-supervised pretraining and adaptation, and knowledge and value alignment with LLMs. Lastly, we pinpoint critical research questions derived from the formulation and delineate trends for foundation agents supported by real-world use cases, addressing both technical and theoretical aspects to propel the field towards a more comprehensive and impactful future.

We consider the hybrid reinforcement learning setting where the agent has access to both offline data and online interactive access. While RL research typically assumes offline data contains complete action, reward and transition information, datasets with only state information (also known as observation-only datasets) are more general, abundant and practical. This motivates our study of the hybrid RL with observation-only offline dataset framework. While the task of competing with the best policy ``covered'' by the offline data can be solved if a reset model of the environment is provided (i.e., one that can be reset to any state), we show evidence of hardness of competing when only given the weaker trace model (i.e., one can only reset to the initial states and must produce full traces through the environment), without further assumption of admissibility of the offline data. Under the admissibility assumptions-- that the offline data could actually be produced by the policy class we consider-- we propose the first algorithm in the trace model setting that provably matches the performance of algorithms that leverage a reset model. We also perform proof-of-concept experiments that suggest the effectiveness of our algorithm in practice.

Various acceleration approaches for Policy Gradient (PG) have been analyzed within the realm of Reinforcement Learning (RL). However, the theoretical understanding of the widely used momentum-based acceleration method on PG remains largely open. In response to this gap, we adapt the celebrated Nesterov's accelerated gradient (NAG) method to policy optimization in RL, termed *Accelerated Policy Gradient* (APG). To demonstrate the potential of APG in achieving fast convergence, we formally prove that with the true gradient and under the softmax policy parametrization, APG converges to an optimal policy at rates: (i) $\tilde{O}(1/t^2)$ with nearly constant step sizes; (ii) $O(e^{-ct})$ with time-varying step sizes. To the best of our knowledge, this is the first characterization of the convergence rates of NAG in the context of RL. Notably, our analysis relies on one interesting finding: Regardless of the parameter initialization, APG ends up entering a locally nearly-concave regime, where APG can significantly benefit from the momentum, within finite iterations. Through numerical validation and experiments on the Atari 2600 benchmarks, we confirm that APG exhibits a $\tilde{O}(1/t^2)$ rate with nearly constant step sizes and a linear convergence rate with time-varying step sizes, significantly improving convergence over the standard PG.

Since the objective functions of reinforcement learning problems are typically highly nonconvex, it is desirable that policy gradient, the most popular algorithm, escapes saddle points and arrives at second-order stationary points. Existing results only consider vanilla policy gradient algorithms with unbiased gradient estimators, but practical implementations under the infinite-horizon discounted reward setting are biased due to finite-horizon sampling. Moreover, actor-critic methods, whose second-order convergence has not yet been established, are also biased due to the critic approximation of the value function. We provide a novel second-order analysis of biased policy gradient methods, including the vanilla gradient estimator computed from Monte-Carlo sampling of trajectories as well as the double-loop actor-critic algorithm, where in the inner loop the critic improves the approximation of the value function via TD(0) learning. Separately, we also establish the convergence of TD(0) on Markov chains irrespective of initial state distribution.

Imitation learning addresses the challenge of learning by observing an expert’s demonstrations without access to reward signals from environments. Most existing imitation learning methods that do not require interacting with environments either model the expert distribution as the conditional probability p(a|s) (e.g., behavioral cloning, BC) or the joint probability p(s, a). Despite the simplicity of modeling the conditional probability with BC, it usually struggles with generalization. While modeling the joint probability can improve generalization performance, the inference procedure is often time-consuming, and the model can suffer from manifold overfitting. This work proposes an imitation learning framework that benefits from modeling both the conditional and joint probability of the expert distribution. Our proposed Diffusion Model-Augmented Behavioral Cloning (DBC) employs a diffusion model trained to model expert behaviors and learns a policy to optimize both the BC loss (conditional) and our proposed diffusion model loss (joint). DBC outperforms baselines in various continuous control tasks in navigation, robot arm manipulation, dexterous manipulation, and locomotion. We design additional experiments to verify the limitations of modeling either the conditional probability or the joint probability of the expert distribution, as well as compare different generative models. Ablation studies justify the effectiveness of our design choices.

Bayesian reinforcement learning (RL) offers a principled and elegant approach for sequential decision making under uncertainty. Most notably, Bayesian agents do not face an exploration/exploitation dilemma, a major pathology of frequentist methods. However theoretical understanding of model-free approaches is lacking. In this paper, we introduce a novel Bayesian model-free formulation and the first analysis showing that model-free approaches can yield Bayes-optimal policies. We show all existing model-free approaches make approximations that yield policies that can be arbitrarily Bayes-suboptimal. As a first step towards model-free Bayes optimality, we introduce the Bayesian exploration network (BEN) which uses normalising flows to model both the aleatoric uncertainty (via density estimation) and epistemic uncertainty (via variational inference) in the Bellman operator. In the limit of complete optimisation, BEN learns true Bayes-optimal policies, but like in variational expectation-maximisation, partial optimisation renders our approach tractable. Empirical results demonstrate that BEN can learn true Bayes-optimal policies in tasks where existing model-free approaches fail.

In complex environments with large discrete action spaces, effective decision-making is critical in reinforcement learning (RL). Despite the widespread use of value-based RL approaches like Q-learning, they come with a computational burden, necessitating the maximization of a value function over all actions in each iteration. This burden becomes particularly challenging when addressing large-scale problems and using deep neural networks as function approximators. In this paper, we present stochastic value-based RL approaches which, in each iteration, as opposed to optimizing over the entire set of $n$ actions, only consider a variable stochastic set of a sublinear number of actions, possibly as small as $\mathcal{O}(\log(n))$. The presented stochastic value-based RL methods include, among others, Stochastic Q-learning, StochDQN, and StochDDQN, all of which integrate this stochastic approach for both value-function updates and action selection. The theoretical convergence of Stochastic Q-learning is established, while an analysis of stochastic maximization is provided. Moreover, through empirical validation, we illustrate that the various proposed approaches outperform the baseline methods across diverse environments, including different control problems, achieving near-optimal average returns in significantly reduced time.

Training reinforcement learning (RL) agents directly from high-dimensional image observations continues to be a challenging problem. Recent line of work on behavioral distances proposes to learn representations that encode behavioral similarities quantified by the bisimulation metric. By learning an isometric mapping to a lower dimensional space that preserves this metric, such methods attempt to learn representations that group together functionally similar states. However, such an isometric mapping may not exist, making the learning objective ill-defined. We propose an alternative objective that allows distortions in long-range distances, while preserving local metric structure -- inducing representations that highlight natural clusters in the state space. This leads to new representations, which we term Behavioral Eigenmaps (BeigeMaps), corresponding to the eigenfunctions of similarity kernels induced by behavioral distances. We empirically demonstrate that when added as a drop-in modification, BeigeMaps improve the policy performance of prior behavioral distance based RL algorithms.

The current state-of-the-art theoretical analysis of Actor-Critic (AC) algorithms significantly lags in addressing the practical aspects of AC implementations. This crucial gap needs bridging to bring the analysis in line with practical implementations of AC. To address this, we advocate for considering the MMCLG criteria: **M**ulti-layer neural network parametrization for actor/critic, **M**arkovian sampling, **C**ontinuous state-action spaces, the performance of the **L**ast iterate, and **G**lobal optimality. These aspects are practically significant and have been largely overlooked in existing theoretical analyses of AC algorithms. In this work, we address these gaps by providing the first comprehensive theoretical analysis of AC algorithms that encompasses all five crucial practical aspects (covers MMCLG criteria). We establish global convergence sample complexity bounds of $\tilde{\mathcal{O}}\left( \epsilon^{-3} \right)$. We achieve this result through our novel use of the weak gradient domination property of MDP's and our unique analysis of the error in critic estimation.

Inverse reinforcement learning (IRL) aims to recover the reward function of an expert agent from demonstrations of behavior. It is well-known that the IRL problem is fundamentally ill-posed, i.e., many reward functions can explain the demonstrations. For this reason, IRL has been recently reframed in terms of estimating the feasible reward set (Metelli et al., 2021), thus, postponing the selection of a single reward. However, so far, the available formulations and algorithmic solutions have been proposed and analyzed mainly for the online setting, where the learner can interact with the environment and query the expert at will. This is clearly unrealistic in most practical applications, where the availability of an offline dataset is a much more common scenario. In this paper, we introduce a novel notion of feasible reward set capturing the opportunities and limitations of the offline setting and we analyze the complexity of its estimation. This requires the introduction an original learning framework that copes with the intrinsic difficulty of the setting, for which data coverage is not under control. Then, we propose two computationally and statistically efficient algorithms, IRLO and PIRLO, for addressing the problem. In particular, the latter adopts a specific form of pessimism to enforce the novel, desirable property of inclusion monotonicity of the delivered feasible set. With this work, we aim to provide a panorama of the challenges of the offline IRL problem and how they can be fruitfully addressed.

Relative overgeneralization (RO) occurs in cooperative multi-agent learning tasks when agents converge towards a suboptimal joint policy due to overfitting to suboptimal behaviors of other agents. No methods have been proposed for addressing RO in multi-agent policy gradient (MAPG) methods although these methods produce state-of-the-art results. To address this gap, we propose a general, yet simple, framework to enable optimistic updates in MAPG methods that alleviate the RO problem. Our approach involves clipping the advantage to eliminate negative values, thereby facilitating optimistic updates in MAPG. The optimism prevents individual agents from quickly converging to a local optimum. Additionally, we provide a formal analysis to show that the proposed method retains optimality at a fixed point. In extensive evaluations on a diverse set of tasks including the Multi-agent MuJoCo and Overcooked benchmarks, our method outperforms strong baselines on 13 out of 19 tested tasks and matches the performance on the rest.

A recent theory shows that a multi-player decentralized partially observable Markov decision process can be transformed into an equivalent single-player game, enabling the application of Bellman's principle of optimality to solve the single-player game by breaking it down into single-stage subgames. However, this approach entangles the decision variables of all players at each single-stage subgame, resulting in backups with a double-exponential complexity. This paper demonstrates how to disentangle these decision variables while maintaining optimality under hierarchical information sharing, a prominent management style in our society. To achieve this, we apply the principle of optimality to solve any single-stage subgame by breaking it down further into smaller subgames, enabling us to make single-player decisions at a time. Our approach reveals that extensive-form games always exist with solutions to a single-stage subgame, significantly reducing time complexity. Our experimental results show that the algorithms leveraging these findings can scale up to much larger multi-player games without compromising optimality.

Unsupervised Reinforcement Learning (RL) provides a promising paradigm for learning useful behaviors via reward-free per-training. Existing methods for unsupervised RL mainly conduct empowerment-driven skill discovery or entropy-based exploration. However, empowerment often leads to static skills, and pure exploration only maximizes the state coverage rather than learning useful behaviors. In this paper, we propose a novel unsupervised RL framework via an ensemble of skills, where each skill performs partition exploration based on the state prototypes. Thus, each skill can explore the clustered area locally, and the ensemble skills maximize the overall state coverage. We adopt state-distribution constraints for the skill occupancy and the desired cluster for learning distinguishable skills. Theoretical analysis is provided for the state entropy and the resulting skill distributions. Based on extensive experiments on several challenging tasks, we find our method learns well-explored ensemble skills and achieves superior performance in various downstream tasks compared to previous methods.

Monte Carlo tree search (MCTS) has been successful in a variety of domains, but faces challenges with long-horizon exploration when compared to sampling-based motion planning algorithms like Rapidly-Exploring Random Trees. To address these limitations of MCTS, we derive a tree search algorithm based on policy optimization with state-occupancy measure regularization, which we call Volume-MCTS. We show that count-based exploration and sampling-based motion planning can be derived as approximate solutions to this state-occupancy measure regularized objective. We test our method on several robot navigation problems, and find that Volume-MCTS outperforms AlphaZero and displays significantly better long-horizon exploration properties.

Policy gradient (PG) methods are successful approaches to deal with continuous reinforcement learning (RL) problems. They learn stochastic parametric (hyper)policies by either exploring in the space of actions or in the space of parameters. Stochastic controllers, however, are often undesirable from a practical perspective because of their lack of robustness, safety, and traceability. In common practice, stochastic (hyper)policies are learned only to deploy their deterministic version. In this paper, we make a step towards the theoretical understanding of this practice. After introducing a novel framework for modeling this scenario, we study the global convergence to the best deterministic policy, under (weak) gradient domination assumptions. Then, we illustrate how to tune the exploration level used for learning to optimize the trade-off between the sample complexity and the performance of the deployed deterministic policy. Finally, we quantitatively compare action-based and parameter-based exploration, giving a formal guise to intuitive results.

Existing studies on constrained reinforcement learning (RL) may obtain a well-performing policy in the training environment. However, when deployed in a real environment, it may easily violate constraints that were originally satisfied during training because there might be model mismatch between the training and real environments. To address this challenge, we formulate the problem as constrained RL under model uncertainty, where the goal is to learn a policy that optimizes the reward and at the same time satisfies the constraint under model mismatch. We develop a Robust Constrained Policy Optimization (RCPO) algorithm, which is the first algorithm that applies to large/continuous state space and has theoretical guarantees on worst-case reward improvement and constraint violation at each iteration during the training. We show the effectiveness of our algorithm on a set of RL tasks with constraints.

We propose a new Q-learning variant, called 2RA Q-learning, that addresses some weaknesses of existing Q-learning methods in a principled manner. One such weakness is an underlying estimation bias which cannot be controlled and often results in poor performance. We propose a distributionally robust estimator for the maximum expected value term, which allows us to precisely control the level of estimation bias introduced. The distributionally robust estimator admits a closed-form solution such that the proposed algorithm has a computational cost per iteration comparable to Watkins' Q-learning. For the tabular case, we show that 2RA Q-learning converges to the optimal policy and analyze its asymptotic mean-squared error. Lastly, we conduct numerical experiments for various settings, which corroborate our theoretical findings and indicate that 2RA Q-learning often performs better than existing methods.

Statistical model discovery is a challenging search over a vast space of models subject to domain-specific constraints. Efficiently searching over this space requires expertise in modeling and the problem domain. Motivated by the domain knowledge and programming capabilities of large language models (LMs), we introduce a method for language model driven automated statistical model discovery. We cast our automated procedure within the principled framework of Box’s Loop: the LM iterates between proposing statistical models represented as probabilistic programs, acting as a modeler, and critiquing those models, acting as a domain expert. By leveraging LMs, we do not have to define a domain-specific language of models or design a handcrafted search procedure, which are key restrictions of previous systems. We evaluate our method in three settings in probabilistic modeling: searching within a restricted space of models, searching over an open-ended space, and improving expert models under natural language constraints (e.g., this model should be interpretable to an ecologist). Our method identifies models on par with human expert designed models and extends classic models in interpretable ways. Our results highlight the promise of LM-driven model discovery.

Maximum likelihood estimation (MLE) of latent variable models is often recast as the minimization of a free energy functional over an extended space of parameters and probability distributions. This perspective was recently combined with insights from optimal transport to obtain novel particle-based algorithms for fitting latent variable models to data. Drawing inspiration from prior works which interpret `momentum-enriched' optimization algorithms as discretizations of ordinary differential equations, we propose an analogous dynamical-systems-inspired approach to minimizing the free energy functional. The result is a dynamical system that blends elements of Nesterov's Accelerated Gradient method, the underdamped Langevin diffusion, and particle methods. Under suitable assumptions, we prove that the continuous-time system minimizes the functional. By discretizing the system, we obtain a practical algorithm for MLE in latent variable models. The algorithm outperforms existing particle methods in numerical experiments and compares favourably with other MLE algorithms.

Neural additive models (NAMs) enhance the transparency of deep neural networks by handling input features in separate additive sub-networks. However, they lack inherent mechanisms that provide calibrated uncertainties and enable selection of relevant features and interactions. Approaching NAMs from a Bayesian perspective, we augment them in three primary ways, namely by a) providing credible intervals for the individual additive sub-networks; b) estimating the marginal likelihood to perform an implicit selection of features via an empirical Bayes procedure; and c) facilitating the ranking of feature pairs as candidates for second-order interaction in fine-tuned models. In particular, we develop Laplace-approximated NAMs (LA-NAMs), which show improved empirical performance on tabular datasets and challenging real-world medical tasks.

Bayesian Neural Networks(BNNs) with high-dimensional parameters pose a challenge for posterior inference due to the multi-modality of the posterior distributions. Stochastic Gradient Markov Chain Monte Carlo(SGMCMC) with cyclical learning rate scheduling is a promising solution, but it requires a large number of sampling steps to explore high-dimensional multi-modal posteriors, making it computationally expensive. In this paper, we propose a meta-learning strategy to build SGMCMC which can efficiently explore the multi-modal target distributions. Our algorithm allows the learned SGMCMC to quickly explore the high-density region of the posterior landscape. Also, we show that this exploration property is transferrable to various tasks, even for the ones unseen during a meta-training stage. Using popular image classification benchmarks and a variety of downstream tasks, we demonstrate that our method significantly improves the sampling efficiency, achieving better performance than vanilla SGMCMC without incurring significant computational overhead.

We propose a new procedure named PASOA, for Bayesian experimental design, that performs sequential design optimization by simultaneously providing accurate estimates of successive posterior distributions for parameter inference. The sequential design process is carried out via a contrastive estimation principle, using stochastic optimization and Sequential Monte Carlo (SMC) samplers to maximise the Expected Information Gain (EIG). As larger information gains are obtained for larger distances between successive posterior distributions, this EIG objective may worsen classical SMC performance. To handle this issue, tempering is proposed to have both a large information gain and an accurate SMC sampling, that we show is crucial for performance. This novel combination of stochastic optimization and tempered SMC allows to jointly handle design optimization and parameter inference. We provide a proof that the obtained optimal design estimators benefit from some consistency property. Numerical experiments confirm the potential of the approach, which outperforms other recent existing procedures.

We present Neural Quantile Estimation (NQE), a novel Simulation-Based Inference (SBI) method based on conditional quantile regression. NQE autoregressively learns individual one dimensional quantiles for each posterior dimension, conditioned on the data and previous posterior dimensions. Posterior samples are obtained by interpolating the predicted quantiles using monotonic cubic Hermite spline, with specific treatment for the tail behavior and multi-modal distributions. We introduce an alternative definition for the Bayesian credible region using the local Cumulative Density Function (CDF), offering substantially faster evaluation than the traditional Highest Posterior Density Region (HPDR). In case of limited simulation budget and/or known model misspecification, a post-processing calibration step can be integrated into NQE to ensure the unbiasedness of the posterior estimation with negligible additional computational cost. We demonstrate that NQE achieves state-of-the-art performance on a variety of benchmark problems.

In this paper, we discuss feature engineering for single-pass uncertainty estimation. For accurate uncertainty estimates, neural networks must extract differences in the feature space that quantify uncertainty. This could be achieved by current single-pass approaches that maintain feature distances between data points as they traverse the network. While initial results are promising, maintaining feature distances within the network representations frequently inhibits information compression and opposes the learning objective. We study this effect theoretically and empirically to arrive at a simple conclusion: preserving feature distances in the output is beneficial when the preserved features contribute to learning the label distribution and act in opposition otherwise. We then propose Transitional Uncertainty with Layered Intermediate Predictions (TULIP) as a simple approach to address the shortcomings of current single-pass estimators. Specifically, we implement feature preservation by extracting features from intermediate representations before information is collapsed by subsequent layers. We refer to the underlying preservation mechanism as transitional feature preservation. We show that TULIP matches or outperforms current single-pass methods on standard benchmarks and in practical settings where these methods are less reliable (imbalances, complex architectures, medical modalities).

Due to common architecture designs, symmetries exist extensively in contemporary neural networks. In this work, we unveil the importance of the loss function symmetries in affecting, if not deciding, the learning behavior of machine learning models. We prove that every mirror-reflection symmetry, with reflection surface $O$, in the loss function leads to the emergence of a constraint on the model parameters $\theta$: $O^T\theta =0$. This constrained solution becomes satisfied when either the weight decay or gradient noise is large. Common instances of mirror symmetries in deep learning include rescaling, rotation, and permutation symmetry. As direct corollaries, we show that rescaling symmetry leads to sparsity, rotation symmetry leads to low rankness, and permutation symmetry leads to homogeneous ensembling. Then, we show that the theoretical framework can explain intriguing phenomena, such as the loss of plasticity and various collapse phenomena in neural networks, and suggest how symmetries can be used to design an elegant algorithm to enforce hard constraints in a differentiable way.

Semi-implicit variational inference (SIVI) extends traditional variational families with semi-implicit distributions defined in a hierarchical manner. Due to the intractable densities of semi-implicit distributions, classical SIVI often resorts to surrogates of evidence lower bound (ELBO) that would introduce biases for training. A recent advancement in SIVI, named SIVI-SM, utilizes an alternative score matching objective made tractable via a minimax formulation, albeit requiring an additional lower-level optimization. In this paper, we propose kernel SIVI (KSIVI), a variant of SIVI-SM that eliminates the need for the lower-level optimization through kernel tricks. Specifically, we show that when optimizing over a reproducing kernel Hilbert space (RKHS), the lower-level problem has an explicit solution. This way, the upper-level objective becomes the kernel Stein discrepancy (KSD), which is readily computable for stochastic gradient descent due to the hierarchical structure of semi-implicit variational distributions. An upper bound for the variance of the Monte Carlo gradient estimators of the KSD objective is derived, which allows us to establish novel convergence guarantees of KSIVI. We demonstrate the effectiveness and efficiency of KSIVI on both synthetic distributions and a variety of real data Bayesian inference tasks.

Mixture variational distributions in black box variational inference (BBVI) have demonstrated impressive results in challenging density estimation tasks. However, currently scaling the number of mixture components can lead to a linear increase in the number of learnable parameters and a quadratic increase in inference time due to the evaluation of the evidence lower bound (ELBO). Our two key contributions address these limitations. First, we introduce the novel Multiple Importance Sampling Variational Autoencoder (MISVAE), which amortizes the mapping from input to mixture-parameter space using one-hot encodings. Fortunately, with MISVAE, each additional mixture component incurs a negligible increase in network parameters. Second, we construct two new estimators of the ELBO for mixtures in BBVI, enabling a tremendous reduction in inference time with marginal or even improved impact on performance. Collectively, our contributions enable scalability to hundreds of mixture components and provide superior estimation performance in shorter time, with fewer network parameters compared to previous Mixture VAEs. Experimenting with MISVAE, we achieve astonishing, SOTA results on MNIST. Furthermore, we empirically validate our estimators in other BBVI settings, including Bayesian phylogenetic inference, where we improve inference times for the SOTA mixture model on eight data sets.

The partially observable generalized linear model (POGLM) is a powerful tool for understanding neural connectivities under the assumption of existing hidden neurons. With spike trains only recorded from visible neurons, existing works use variational inference to learn POGLM meanwhile presenting the difficulty of learning this latent variable model. There are two main issues: (1) the sampled Poisson hidden spike count hinders the use of the pathwise gradient estimator in VI; and (2) the existing design of the variational model is neither expressive nor time-efficient, which further affects the performance. For (1), we propose a new differentiable POGLM, which enables the pathwise gradient estimator, better than the score function gradient estimator used in existing works. For (2), we propose the forward-backward message-passing sampling scheme for the variational model. Comprehensive experiments show that our differentiable POGLMs with our forward-backward message passing produce a better performance on one synthetic and two real-world datasets. Furthermore, our new method yields more interpretable parameters, underscoring its significance in neuroscience.

Modern compression methods can summarize a target distribution $\mathbb{P}$ more succinctly than i.i.d. sampling but require access to a low-bias input sequence like a Markov chain converging quickly to $\mathbb{P}$. We introduce a new suite of compression methods suitable for compression with biased input sequences. Given $n$ points targeting the wrong distribution and quadratic time, Stein kernel thinning (SKT) returns $\sqrt{n}$ equal-weighted points with $\widetilde{O}(n^{-1/2})$ maximum mean discrepancy (MMD) to $\mathbb{P}$. For larger-scale compression tasks, low-rank SKT achieves the same feat in sub-quadratic time using an adaptive low-rank debiasing procedure that may be of independent interest. For downstream tasks that support simplex or constant-preserving weights, Stein recombination and Stein Cholesky achieve even greater parsimony, matching the guarantees of SKT with as few as $\text{poly-log}(n)$ weighted points. Underlying these advances are new guarantees for the quality of simplex-weighted coresets, the spectral decay of kernel matrices, and the covering numbers of Stein kernel Hilbert spaces. In our experiments, our techniques provide succinct and accurate posterior summaries while overcoming biases due to burn-in, approximate Markov chain Monte Carlo, and tempering.

Two models are introduced to study the problem of matching two correlated graphs when some of the nodes are corrupt. In the weak model, a random subset of nodes in one or both graphs can interact randomly with their network. For this model, it is shown that no estimator can correctly recover a positive fraction of the corrupt nodes. Necessary conditions for any estimator to correctly identify and match all the uncorrupt nodes are derived, and it is shown that these conditions are also sufficient for the k-core estimator. In the strong model, an adversarially selected subset of nodes in one or both graphs can interact arbitrarily with their network. For this model, detection of corrupt nodes is impossible. Even so, we show that if only one of the networks is compromised, then under appropriate conditions, the maximum overlap estimator can correctly match a positive fraction of nodes albeit without explicitly identifying them.

Human motion taxonomies serve as high-level hierarchical abstractions that classify how humans move and interact with their environment. They have proven useful to analyse grasps, manipulation skills, and whole-body support poses. Despite substantial efforts devoted to design their hierarchy and underlying categories, their use remains limited. This may be attributed to the lack of computational models that fill the gap between the discrete hierarchical structure of the taxonomy and the high-dimensional heterogeneous data associated to its categories. To overcome this problem, we propose to model taxonomy data via hyperbolic embeddings that capture the associated hierarchical structure. We achieve this by formulating a novel Gaussian process hyperbolic latent variable model that incorporates the taxonomy structure through graph-based priors on the latent space and distance-preserving back constraints. We validate our model on three different human motion taxonomies to learn hyperbolic embeddings that faithfully preserve the original graph structure. We show that our model properly encodes unseen data from existing or new taxonomy categories, and outperforms its Euclidean and VAE-based counterparts. Finally, through proof-of-concept experiments, we show that our model may be used to generate realistic trajectories between the learned embeddings.

In recent years, there has been considerable interest in developing machine learning models on graphs to account for topological inductive biases. In particular, recent attention has been given to Gaussian processes on such structures since they can additionally account for uncertainty. However, graphs are limited to modelling relations between two vertices. In this paper, we go beyond this dyadic setting and consider polyadic relations that include interactions between vertices, edges and one of their generalisations, known as cells. Specifically, we propose Gaussian processes on cellular complexes, a generalisation of graphs that captures interactions between these higher-order cells. One of our key contributions is the derivation of two novel kernels, one that generalises the graph Matérn kernel and one that additionally mixes information of different cell types.

Bayesian few-shot classification has been a focal point in the field of few-shot learning. This paper seamlessly integrates mirror descent-based variational inference into Gaussian process-based few-shot classification, addressing the challenge of non-conjugate inference. By leveraging non-Euclidean geometry, mirror descent achieves accelerated convergence by providing the steepest descent direction along the corresponding manifold. It also exhibits the parameterization invariance property concerning the variational distribution. Experimental results demonstrate competitive classification accuracy, improved uncertainty quantification, and faster convergence compared to baseline models. Additionally, we investigate the impact of hyperparameters and components. Code is publicly available at https://github.com/keanson/MD-BSFC.

We consider the semi-random graph model of [Makarychev, Makarychev and Vijayaraghavan, STOC'12], where, given a random bipartite graph with $\alpha$ edges and an unknown bipartition $(A, B)$ of the vertex set, an adversary can add arbitrary edges inside each community and remove arbitrary edges from the cut $(A, B)$ (i.e. all adversarial changes are *monotone* with respect to the bipartition). For this model, a polynomial time algorithm [MMV'12] is known to approximate the Balanced Cut problem up to value $O(\alpha)$ as long as the cut $(A, B)$ has size $\Omega(\alpha)$. However, it consists of slow subroutines requiring optimal solutions for logarithmically many semidefinite programs. We study the fine-grained complexity of the problem and present the first near-linear time algorithm that achieves similar performances to that of [MMV'12]. Our algorithm runs in time $O(|V(G)|^{1+o(1)} + |E(G)|^{1+o(1)})$ and finds a balanced cut of value $O(\alpha).$ Our approach appears easily extendible to related problem, such as Sparsest Cut, and also yields an near-linear time $O(1)$-approximation to Dagupta's objective function for hierarchical clustering [Dasgupta, STOC'16] for the semi-random hierarchical stochastic block model inputs of [Cohen-Addad, Kanade, Mallmann-Trenn, Mathieu, JACM'19].

Large language models based on the Transformer architecture have demonstrated impressive capabilities to learn in context. However, existing theoretical studies on how this phenomenon arises are limited to the dynamics of a single layer of attention trained on linear regression tasks. In this paper, we study the optimization of a Transformer consisting of a fully connected layer followed by a linear attention layer. The MLP acts as a common nonlinear representation or feature map, greatly enhancing the power of in-context learning. We prove in the mean-field and two-timescale limit that the infinite-dimensional loss landscape for the distribution of parameters, while highly nonconvex, becomes quite benign. We also analyze the second-order stability of mean-field dynamics and show that Wasserstein gradient flow almost always avoids saddle points. Furthermore, we establish novel methods for obtaining concrete improvement rates both away from and near critical points. This represents the first saddle point analysis of mean-field dynamics in general and the techniques are of independent interest.

Deep learning has revolutionized the field of computer vision by introducing large scale neural networks with millions of parameters. Training these networks requires massive datasets and leads to intransparent models that can fail to generalize. At the other extreme, models designed from partial differential equations (PDEs) embed specialized domain knowledge into mathematical equations and usually rely on few manually chosen hyperparameters. This makes them transparent by construction and if designed and calibrated carefully, they can generalize well to unseen scenarios. In this paper, we show how to bring model- and data-driven approaches together by combining the explicit PDE-based approaches with convolutional neural networks to obtain the best of both worlds. We illustrate a joint architecture for the task of inpainting optical flow fields and show that the combination of model- and data-driven modeling leads to an effective architecture. Our model outperforms both fully explicit and fully data-driven baselines in terms of reconstruction quality, robustness and amount of required training data. Averaging the endpoint error across different mask densities, our method outperforms the explicit baselines by 11-27%, the GAN baseline by 47% and the Probabilisitic Diffusion baseline by 42%. With that, our method sets a new state of the art for inpainting of optical flow fields from random masks.

Implicit Neural Representations (INRs) have gained popularity for encoding signals as compact, differentiable entities. While commonly using techniques like Fourier positional encodings or non-traditional activation functions (e.g., Gaussian, sinusoid, or wavelets) to capture high-frequency content, their properties lack exploration within a unified theoretical framework. Addressing this gap, we conduct a comprehensive analysis of these activations from a sampling theory perspective. Our investigation reveals that, especially in shallow INRs, $\mathrm{sinc}$ activations—previously unused in conjunction with INRs—are theoretically optimal for signal encoding. Additionally, we establish a connection between dynamical systems and INRs, leveraging sampling theory to bridge these two paradigms.

Detecting data points deviating from the training distribution is pivotal for ensuring reliable machine learning. Extensive research has been dedicated to the challenge, spanning classical anomaly detection techniques to contemporary out-of-distribution (OOD) detection approaches. While OOD detection commonly relies on supervised learning from a labeled in-distribution (ID) dataset, anomaly detection may treat the entire ID data as a single class and disregard ID labels. This fundamental distinction raises a significant question that has yet to be rigorously explored: when and how does ID label help OOD detection? This paper bridges this gap by offering a formal understanding to theoretically delineate the impact of ID labels on OOD detection. We employ a graph-theoretic approach, rigorously analyzing the separability of ID data from OOD data in a closed-form manner. Key to our approach is the characterization of data representations through spectral decomposition on the graph. Leveraging these representations, we establish a provable error bound that compares the OOD detection performance with and without ID labels, unveiling conditions for achieving enhanced OOD detection. Lastly, we present empirical results on both simulated and real datasets, validating theoretical guarantees and reinforcing our insights.

In this paper, we propose a probabilistic framework for analyzing a multi-class majority vote classifier in the case where training data is partially labeled. First, we derive a multi-class transductive bound over the risk of the majority vote classifier, which is based on the classifier's vote distribution over each class. Then, we introduce a mislabeling error model to analyze the error of the majority vote classifier in the case of the pseudo-labeled training data. We derive a generalization bound over the majority vote error when imperfect labels are given, taking into account the mean and the variance of the prediction margin. Finally, we demonstrate an application of the derived transductive bound for self-training to find automatically the confidence threshold used to determine unlabeled examples for pseudo-labeling. Empirical results on different data sets show the effectiveness of our framework compared to several state-of-the-art semi-supervised approaches.

We introduce a new framework for studying meta-learning methods using PAC-Bayesian theory. Its main advantage over previous work is that it allows for more flexibility in how the transfer of knowledge between tasks is realized. For previous approaches, this could only happen indirectly, by means of learning prior distributions over models. In contrast, the new generalization bounds that we prove express the process of meta-learning much more directly as learning the learning algorithm that should be used for future tasks. The flexibility of our framework makes it suitable to analyze a wide range of meta-learning mechanisms and even design new mechanisms. Other than our theoretical contributions we also show empirically that our framework improves the prediction quality in practical meta-learning mechanisms.

Many works recently have focused on computing optimal solutions for the ex ante coordination of a team for solving sequential adversarial team games, where a team of players coordinate against an opponent (or a team of players) in a zero-sum extensive-form game. However, it is challenging to directly compute such an optimal solution because the team’s coordinated strategy space is exponential in the size of the game tree due to the asymmetric information of team members. Column Generation (CG) algorithms have been proposed to overcome this challenge by iteratively expanding the team’s coordinated strategy space via a Best Response Oracle (BRO). More recently, more compact representations (particularly, the Team Belief Directed Acyclic Graph (TB-DAG)) of the team’s coordinated strategy space have been proposed, but the TB-DAG-based algorithms only outperform the CG-based algorithms in games with a small TB-DAG. Unfortunately, it is inefficient to directly apply CG to the TB-DAG because the size of the TB-DAG is still exponential in the size of the game tree and then makes the BRO unscalable. To this end, we develop our novel TB-DAG CG (DCG) algorithm framework by computing a coordinated best response in the original game first and then transforming this strategy into the TB-DAG form. To further improve the scalability, we propose a more suitable BRO for DCG to reduce the cost of the transformation at each iteration. We theoretically show that our algorithm converges exponentially faster than the state-of-the-art CG algorithms, and experimental results show that our algorithm is at least two orders of magnitude faster than the state-of-the-art baselines.

We study zero-sum differential games with state constraints and one-sided information, where the informed player (Player 1) has a categorical payoff type unknown to the uninformed player (Player 2). The goal of Player 1 is to minimize his payoff without violating the constraints, while that of Player 2 is to violate the state constraints if possible, or to maximize the payoff otherwise. One example of the game is a man-to-man matchup in football. Without state constraints, Cardaliaguet (2007) showed that the value of such a game exists and is convex to the common belief of players. Our theoretical contribution is an extension of this result to games with state constraints and the derivation of the primal and dual subdynamic principles necessary for computing behavioral strategies. Different from existing works that are concerned about the scalability of no-regret learning in games with discrete dynamics, our study reveals the underlying structure of strategies for belief manipulation resulting from information asymmetry and state constraints. This structure will be necessary for scalable learning on games with continuous actions and long time windows. We use a simplified football game to demonstrate the utility of this work, where we reveal player positions and belief states in which the attacker should (or should not) play specific random deceptive moves to take advantage of information asymmetry, and compute how the defender should respond.

We propose a generalization of the classical G-optimal design concept to non-linear function classes. The criterion, termed F -design, coincides with G-design in the linear case. We compute the value of the optimal design, termed the F-condition number, for several non-linear function classes. We further provide algorithms to construct designs with a bounded F -condition number. Finally, we employ the F-design in a variety of interactive machine learning tasks, where the design is naturally useful for data collection or exploration. We show that in four diverse settings of confidence band construction, contextual bandits, model-free reinforcement learning, and active learning, F-design can be combined with existing approaches in a black-box manner to yield state-of-the-art results in known problem settings as well as to generalize to novel ones.

Kernel-based statistical learning on distributional inputs appears in many relevant applications, from medical diagnostics to causal inference, and poses intriguing theoretical questions. While this learning scenario received considerable attention from the machine learning community recently, many gaps in the theory remain. In particular, most works consider only the distributional regression setting, and focus on the regularized least-squares algorithm for this problem. In this work, we start to fill these gaps. We prove two oracle inequalities for kernel machines in general distributional learning scenarios, as well as a generalization result based on algorithmic stability. Our main results are formulated in great generality, utilizing general Hilbertian embeddings, which makes them applicable to a wide array of approaches to distributional learning. Additionally, we specialize our results to the cases of kernel mean embeddings and of the recently introduced Hilbertian embeddings based on sliced Wasserstein distances, providing concrete instances of the general setup. Our results considerably enlarge the scope of theoretically grounded distributional learning, and provide many interesting avenues for future work.

The random feature (RF) approach is a well-established and efficient tool for scalable kernel methods, but existing literature has primarily focused on kernel ridge regression with random features (KRR-RF), which has limitations in handling heterogeneous data with heavy-tailed noises. This paper presents a generalization study of kernel quantile regression with random features (KQR-RF), which accounts for the non-smoothness of the check loss in KQR-RF by introducing a refined error decomposition and establishing a novel connection between KQR-RF and KRR-RF. Our study establishes the capacity-dependent learning rates for KQR-RF under mild conditions on the number of RFs, which are minimax optimal up to some logarithmic factors. Importantly, our theoretical results, utilizing a data-dependent sampling strategy, can be extended to cover the agnostic setting where the target quantile function may not precisely align with the assumed kernel space. By slightly modifying our assumptions, the capacity-dependent error analysis can also be applied to cases with Lipschitz continuous losses, enabling broader applications in the machine learning community. To validate our theoretical findings, simulated experiments and a real data application are conducted.

Concentration inequalities play an essential role in the study of machine learning and high dimensional statistics. In this paper, we obtain unbounded analogues of the popular bounded difference inequality for functions of independent random variables with heavy-tailed distributions. The main results provide a general framework applicable to all heavy-tailed distributions with finite variance. To illustrate the strength of our results, we present applications to sub-exponential tails, sub-Weibull tails, and heavier polynomially decaying tails. Applied to some standard problems in statistical learning theory (vector valued concentration, Rademacher complexity, and algorithmic stability), we show that these inequalities allow an extension of existing results to heavy-tailed distributions up to finite variance.

Recently, multimodal machine learning has enjoyed huge empirical success (e.g. GPT-4). Motivated to develop theoretical justification for this empirical success, Lu (NeurIPS '23, ALT '24) introduces a theory of multimodal learning, and considers possible separations between theoretical models of multimodal and unimodal learning. In particular, Lu (ALT '24) shows a computational separation, which is relevant to worst-case instances of the learning task. In this paper, we give a stronger average-case computational separation, where for "typical" instances of the learning task, unimodal learning is computationally hard, but multimodal learning is easy. We then question how "natural" the average-case separation is. Would it be encountered in practice? To this end, we prove that under basic conditions, any given computational separation between average-case unimodal and multimodal learning tasks implies a corresponding cryptographic key agreement protocol. We suggest to interpret this as evidence that very strong computational advantages of multimodal learning may arise infrequently in practice, since they exist only for the "pathological" case of inherently cryptographic distributions. However, this does not apply to possible (super-polynomial) statistical advantages.

Neural tangent kernels (NTKs) provide a theoretical regime to analyze the learning and generalization behavior of over-parametrized neural networks. For a supervised learning task, the association between the eigenvectors of the NTK and given data (a concept referred to as alignment in this paper) can govern the rate of convergence of gradient descent, as well as generalization to unseen data. Building upon this concept and leveraging the structure of NTKs for graph neural networks (GNNs), we theoretically investigate NTKs and alignment, where our analysis reveals that optimizing the alignment translates to optimizing the graph representation or the graph shift operator (GSO) in a GNN. Our results further establish theoretical guarantees on the optimality of the alignment for a two-layer GNN and these guarantees are characterized by the graph shift operator being a function of the cross-covariance between the input and the output data. The theoretical insights drawn from the analysis of NTKs are validated by our experiments focused on a multi-variate time series prediction task for a publicly available dataset. Specifically, they demonstrate that GNN-based learning models that operate on the cross-covariance matrix indeed outperform those that operate on the covariance matrix estimated from only the input data.

We provide generalization bounds for matrix completion with Schatten $p$ quasi-norm constraints, which is equivalent to deep matrix factorization with Frobenius constraints. In the uniform sampling regime, the sample complexity scales like $\widetilde{O}\left( rn\right)$ where $n$ is the size of the matrix and $r$ is a constraint of the same order as the ground truth rank in the isotropic case. In the distribution-free setting, the bounds scale as $\widetilde{O}\left(r^{1-\frac{p}{2}}n^{1+\frac{p}{2}}\right)$, which reduces to the familiar $\sqrt{r}n^{\frac{3}{2}}$ for $p=1$. Furthermore, we provide an analogue of the weighted trace norm for this setting which brings the sample complexity down to $\widetilde{O}(nr)$ in all cases. We then present a non-linear model, Functionally Rescaled Matrix Completion (FRMC) which applies a single trainable function from $\mathbb{R}\rightarrow \mathbb{R}$ to each entry of a latent matrix, and prove that this adds only negligible terms of the overall sample complexity, whilst experiments demonstrate that this simple model improvement already leads to significant gains on real data. We also provide extensions of our results to various neural architectures, thereby providing the first comprehensive uniform convergence PAC analysis of neural network matrix completion.

When deployed in the world, a learning agent such as a recommender system or a chatbot often repeatedly interacts with another learning agent (such as a user) over time. In many such two-agent systems, each agent learns separately and the rewards of the two agents are not perfectly aligned. To better understand such cases, we examine the learning dynamics of the two-agent system and the implications for each agent's objective. We model these systems as Stackelberg games with decentralized learning and show that standard regret benchmarks (such as Stackelberg equilibrium payoffs) result in worst-case linear regret for at least one player. To better capture these systems, we construct a relaxed regret benchmark that is tolerant to small learning errors by agents. We show that standard learning algorithms fail to provide sublinear regret, and we develop algorithms to achieve near-optimal $\mathcal{O}(T^{2/3})$ regret for both players with respect to these benchmarks. We further design relaxed environments under which faster learning ($\mathcal{O}(\sqrt{T})$) is possible. Altogether, our results take a step towards assessing how two-agent interactions in sequential and decentralized learning environments affect the utility of both agents.

The Shapley value (SV) is a prevalent approach of allocating credit to machine learning (ML) entities to understand black box ML models. Enriching such interpretations with higher-order interactions is inevitable for complex systems, where the Shapley Interaction Index (SII) is a direct axiomatic extension of the SV. While it is well-known that the SV yields an optimal approximation of any game via a weighted least square (WLS) objective, an extension of this result to SII has been a long-standing open problem, which even led to the proposal of an alternative index. In this work, we characterize higher-order SII as a solution to a WLS problem, which constructs an optimal approximation via SII and k-Shapley values (k-SII). We prove this representation for the SV and pairwise SII and give empirically validated conjectures for higher orders. As a result, we propose KernelSHAP-IQ, a direct extension of KernelSHAP for SII, and demonstrate state-of-the-art performance for feature interactions.

We study a variant of Collaborative PAC Learning, in which we aim to learn an accurate classifier for each of the $n$ data distributions, while minimizing the number of samples drawn from them in total. Unlike in the usual collaborative learning setup, it is not assumed that there exists a single classifier that is simultaneously accurate for all distributions. We show that, when the data distributions satisfy a weaker realizability assumption, which appeared in (Crammer & Mansour, 2012) in the context of multi-task learning, sample-efficient learning is still feasible. We give a learning algorithm based on Empirical Risk Minimization (ERM) on a natural augmentation of the hypothesis class, and the analysis relies on an upper bound on the VC dimension of this augmented class. In terms of the computational efficiency, we show that ERM on the augmented hypothesis class is $\mathsf{NP}$-hard, which gives evidence against the existence of computationally efficient learners in general. On the positive side, for two special cases, we give learners that are both sample- and computationally-efficient.

Estimating high-dimensional covariance matrices is crucial in various domains. This work considers a scenario where two collaborating agents access disjoint dimensions of $m$ samples from a high--dimensional random vector, and they can only communicate a limited number of bits to a central server, which wants to accurately approximate the covariance matrix. We analyze the fundamental trade--off between communication cost, number of samples, and estimation accuracy. We prove a lower bound on the error achievable by any estimator, highlighting the impact of dimensions, number of samples, and communication budget. Furthermore, we present an algorithm that achieves this lower bound up to a logarithmic factor, demonstrating its near-optimality in practical settings.

We study the behavior of optimal ridge regularization and optimal ridge risk for out-of-distribution prediction, where the test distribution deviates arbitrarily from the train distribution. We establish general conditions that determine the sign of the optimal regularization level under covariate and regression shifts. These conditions capture the alignment between the covariance and signal structures in the train and test data and reveal stark differences compared to the in-distribution setting. For example, a negative regularization level can be optimal under covariate shift or regression shift, even when the training features are isotropic or the design is underparameterized. Furthermore, we prove that the optimally tuned risk is monotonic in the data aspect ratio, even in the out-of-distribution setting and when optimizing over negative regularization levels. In general, our results do not make any modeling assumptions for the train or the test distributions, except for moment bounds, and allow for arbitrary shifts and the widest possible range of (negative) regularization levels.

The prevalent employment of narrow neural networks, characterized by their minimal parameter count per layer, has led to a surge in research exploring their potential as universal function approximators. A notable result in this field states that networks with just a width of $d+1$ can approximate any continuous function for input dimension $d$ arbitrarily well. However, the optimal approximation rate for these narrowest networks, i.e., the optimal relation between the count of tunable parameters and the approximation error, remained unclear. In this paper, we address this gap by proving that ReLU networks with width $d+1$ can achieve the optimal approximation rate for continuous functions over the domain $[0,1]^d$ under $L^p$ norm for $p\in[1,\infty)$. We further show that for the uniform norm, a width of $d+11$ is sufficient. We also extend the results to narrow feed-forward networks with various activations, confirming their capability to approximate at the optimal rate. This work adds to the understanding of universal approximation of narrow networks.

Group-invariant probability distributions appear in many data-generative models in machine learning, such as graphs, point clouds, and images. In practice, one often needs to estimate divergences between such distributions. In this work, we study how the inherent invariances, with respect to any smooth action of a Lie group on a manifold, improve sample complexity when estimating the 1-Wasserstein distance, the Sobolev Integral Probability Metrics (Sobolev IPMs), the Maximum Mean Discrepancy (MMD), and also the complexity of the density estimation problem (in the $L^2$ and $L^\infty$ distance). Our results indicate a two-fold gain: (1) reducing the sample complexity by a multiplicative factor corresponding to the group size (for finite groups) or the normalized volume of the quotient space (for groups of positive dimension); (2) improving the exponent in the convergence rate (for groups of positive dimension). These results are completely new for groups of positive dimension and extend recent bounds for finite group actions.

The ability of machine learning (ML) algorithms to generalize well to unseen data has been studied through the lens of information theory, by bounding the generalization error with the input-output mutual information (MI), i.e., the MI between the training data and the learned hypothesis. Yet, these bounds have limited practicality for modern ML applications (e.g., deep learning), due to the difficulty of evaluating MI in high dimensions. Motivated by recent findings on the compressibility of neural networks, we consider algorithms that operate by *slicing* the parameter space, i.e., trained on random lower-dimensional subspaces. We introduce new, tighter information-theoretic generalization bounds tailored for such algorithms, demonstrating that slicing improves generalization. Our bounds offer significant computational and statistical advantages over standard MI bounds, as they rely on scalable alternative measures of dependence, i.e., disintegrated mutual information and $k$-sliced mutual information. Then, we extend our analysis to algorithms whose parameters do not need to exactly lie on random subspaces, by leveraging rate-distortion theory. This strategy yields generalization bounds that incorporate a distortion term measuring model compressibility under slicing, thereby tightening existing bounds without compromising performance or requiring model compression. Building on this, we propose a regularization scheme enabling practitioners to control generalization through compressibility. Finally, we empirically validate our results and achieve the computation of non-vacuous information-theoretic generalization bounds for neural networks, a task that was previously out of reach.

We study the asymptotic error of score-based diffusion model sampling in large-sample scenarios from a non-parametric statistics perspective. We show that a kernel-based score estimator achieves an optimal mean square error of $\widetilde{O}\left(n^{-1} t^{-\frac{d+2}{2}}(t^{\frac{d}{2}} \vee 1)\right)$ for the score function of $p_0*\mathcal{N}(0,t\boldsymbol{I}_d)$, where $n$ and $d$ represent the sample size and the dimension, $t$ is bounded above and below by polynomials of $n$, and $p_0$ is an arbitrary sub-Gaussian distribution. As a consequence, this yields an $\widetilde{O}\left(n^{-1/2} t^{-\frac{d}{4}}\right)$ upper bound for the total variation error of the distribution of the sample generated by the diffusion model under a mere sub-Gaussian assumption. If in addition, $p_0$ belongs to the nonparametric family of the $\beta$-Sobolev space with $\beta\le 2$, by adopting an early stopping strategy, we obtain that the diffusion model is nearly (up to log factors) minimax optimal. This removes the crucial lower bound assumption on $p_0$ in previous proofs of the minimax optimality of the diffusion model for nonparametric families.

A driving force behind the diverse applicability of modern machine learning is the ability to extract meaningful features across many sources. However, many practical domains involve data that are non-identically distributed across sources, and possibly statistically dependent within its source, violating vital assumptions in existing theoretical studies of representation learning. Toward addressing these issues, we establish statistical guarantees for learning general *nonlinear* representations from multiple data sources that admit different input distributions and possibly dependent data. Specifically, we study the sample-complexity of learning $T+1$ functions $f_\star^{(t)} \circ g_\star$ from a function class $\mathcal{F} \times \mathcal{G}$, where $f_\star^{(t)}$ are task specific linear functions and $g_\star$ is a shared non-linear representation. An approximate representation $\hat g$ is estimated using $N$ samples from each of $T$ source tasks, and a fine-tuning function $\hat f^{(0)}$ is fit using $N'$ samples from a target task passed through $\hat g$. Our results show that the excess risk of the estimate $\hat f^{(0)} \circ \hat g$ on the target task decays as $\tilde{\mathcal{O}}\Big(\frac{\mathrm{C}(\mathcal{G})}{N T} + \frac{\text{dim}(\mathcal{F})}{N'}\Big)$, where $\mathrm{C}(\mathcal{G})$ denotes the complexity of $\mathcal{G}$. Notably, our rates match that of the iid setting, while requiring fewer samples per task than prior analysis and admitting *no dependence on the mixing time*. We support our analysis with numerical experiments performing imitation learning over non-linear dynamical systems.

We investigate the low rank matrix completion problem in an online setting with ${M}$ users, ${N}$ items, ${T}$ rounds, and an unknown rank-$r$ reward matrix ${R}\in \mathbb{R}^{{M}\times {N}}$. This problem has been well-studied in the literature and has several applications in practice. In each round, we recommend ${S}$ carefully chosen distinct items to every user and observe noisy rewards. In the regime where ${M},{N} >> {T}$, we propose two distinct computationally efficient algorithms for recommending items to users and analyze them under the benign *hott items* assumption 1) First, for ${S}=1$, under additional incoherence/smoothness assumptions on ${R}$, we propose the phased algorithm PhasedClusterElim. Our algorithm obtains a near-optimal per-user regret of $\tilde{O}({N}{M}^{-1}(\Delta^{-1}+\Delta_{\text{hott}}^{-2}))$ where $\Delta_{\text{hott}},\Delta$ are problem-dependent gap parameters with $\Delta_{\text{hott}} >> \Delta$ almost always. 2) Second, we consider a simplified setting with ${S}=r$ where we make significantly milder assumptions on ${R}$. Here, we introduce another phased algorithm, DeterminantElim, to derive a regret guarantee of $\tilde{O}({N}{M}^{-1/r}\Delta_\text{det}^{-1}))$ where $\Delta_{\text{det}}$ is another problem-dependent gap. Both algorithms crucially use collaboration among users to jointly eliminate sub-optimal items for groups of users successively in phases, but with distinctive and novel approaches.

We study the split Conformal Prediction method when applied to Markovian data. We quantify the gap in terms of coverage induced by the correlations in the data (compared to exchangeable data). This gap strongly depends on the mixing properties of the underlying Markov chain, and we prove that it typically scales as $\sqrt{t_\mathrm{mix}\ln(n)/n}$ (where $t_\mathrm{mix}$ is the mixing time of the chain). We also derive upper bounds on the impact of the correlations on the size of the prediction set. Finally we present $K$-split CP, a method that consists in thinning the calibration dataset and that adapts to the mixing properties of the chain. Its coverage gap is reduced to $t_\mathrm{mix}/(n\ln(n))$ without really affecting the size of the prediction set. We finally test our algorithms on synthetic and real-world datasets.

We study nonconvex zeroth-order optimization (ZOO) in a high-dimensional space $\mathbb R^d$ for functions with approximately $s$-sparse gradients. To reduce the dependence on the dimensionality $d$ in the query complexity, high-dimensional ZOO methods seek to leverage gradient sparsity to design gradient estimators. The previous best method needs $O\big(s\log\frac ds\big)$ queries per step to achieve $O\big(\frac1T\big)$ rate of convergence w.r.t. the number T of steps. In this paper, we propose *Gradient Compressed Sensing* (GraCe), a query-efficient and accurate estimator for sparse gradients that uses only $O\big(s\log\log\frac ds\big)$ queries per step and still achieves $O\big(\frac1T\big)$ rate of convergence. To our best knowledge, we are the first to achieve a *double-logarithmic* dependence on $d$ in the query complexity under weaker assumptions. Our proposed GraCe generalizes the Indyk–Price–Woodruff (IPW) algorithm in compressed sensing from linear measurements to nonlinear functions. Furthermore, since the IPW algorithm is purely theoretical due to its impractically large constant, we improve the IPW algorithm via our *dependent random partition* technique together with our corresponding novel analysis and successfully reduce the constant by a factor of nearly $4300$. Our GraCe is not only theoretically query-efficient but also achieves strong empirical performance. We benchmark our GraCe against $12$ existing ZOO methods with $10000$-dimensional functions and demonstrate that GraCe significantly outperforms existing methods. Our code is publicly available at https://github.com/q-rz/ICML24-GraCe.

A confidence sequence (CS) is a sequence of confidence sets that contains a target parameter of an underlying stochastic process at any time step with high probability. This paper proposes a new approach to constructing CSs for means of bounded multivariate stochastic processes using a general gambling framework, extending the recently established coin toss framework for bounded random processes. The proposed gambling framework provides a general recipe for constructing CSs for categorical and probability-vector-valued observations, as well as for general bounded multidimensional observations through a simple reduction. This paper specifically explores the use of the mixture portfolio, akin to Cover's universal portfolio, in the proposed framework and investigates the properties of the resulting CSs. Simulations demonstrate the tightness of these confidence sequences compared to existing methods. When applied to the sampling without-replacement setting for finite categorical data, it is shown that the resulting CS based on a universal gambling strategy is provably tighter than that of the posterior-prior ratio martingale proposed by Waudby-Smith and Ramdas.

In this paper, we propose a novel generalization of rested and restless bandits where the evolution of the arms' expected rewards is governed by a graph defined over the arms. An edge connecting a pair of arms $(i,j)$ represents the fact that a pull of arm $i$ *triggers* the evolution of arm $j$, and vice versa. Interestingly, rested and restless bandits are both special cases of our model for some suitable (degenerate) graphs. Still, the model can represent way more general and interesting scenarios. We first tackle the problem of computing the optimal policy when no specific structure is assumed on the graph, showing that it is NP-hard. Then, we focus on a specific structure forcing the graph to be composed of a set of fully connected subgraphs (i.e., cliques), and we prove that the optimal policy can be easily computed in closed form. Then, we move to the learning problem presenting regret minimization algorithms for deterministic and stochastic cases. Our regret bounds highlight the complexity of the learning problem by incorporating instance-dependent terms that encode specific properties of the underlying graph structure. Moreover, we illustrate how the knowledge of the underlying graph is not necessary for achieving the no-regret property.

Online convex optimization (OCO) with arbitrary delays, in which gradients or other information of functions could be arbitrarily delayed, has received increasing attention recently. Different from previous studies that focus on stationary environments, this paper investigates the delayed OCO in non-stationary environments, and aims to minimize the dynamic regret with respect to any sequence of comparators. To this end, we first propose a simple algorithm, namely DOGD, which performs a gradient descent step for each delayed gradient according to their arrival order. Despite its simplicity, our novel analysis shows that the dynamic regret of DOGD can be automatically bounded by $O(\sqrt{\bar{d}T}(P_T+1))$ under mild assumptions, and $O(\sqrt{dT}(P_T+1))$ in the worst case, where $\bar{d}$ and $d$ denote the average and maximum delay respectively, $T$ is the time horizon, and $P_T$ is the path-length of comparators. Furthermore, we develop an improved algorithm, which reduces those dynamic regret bounds achieved by DOGD to $O(\sqrt{\bar{d}T(P_T+1)})$ and $O(\sqrt{dT(P_T+1)})$, respectively. The key idea is to run multiple DOGD with different learning rates, and utilize a meta-algorithm to track the best one based on their delayed performance. Finally, we demonstrate that our improved algorithm is optimal in the worst case by deriving a matching lower bound.

We study low-rank matrix trace regression and the related problem of low-rank matrix bandits. Assuming access to the distribution of the covariates, we propose a novel low-rank matrix estimation method called *LowPopArt* and provide its recovery guarantee that depends on a novel quantity denoted by $B(Q)$ that characterizes the hardness of the problem, where $Q$ is the covariance matrix of the measurement distribution. We show that our method can provide tighter recovery guarantees than classical nuclear norm penalized least squares (Koltchinskii et al., 2011) in several problems. To perform an efficient estimation with a limited number of measurements from an arbitrarily given measurement set $\mathcal{A}$, we also propose a novel experimental design criterion that minimizes $B(Q)$ with computational efficiency. We leverage our novel estimator and design of experiments to derive two low-rank linear bandit algorithms for general arm sets that enjoy improved regret upper bounds. This improves over previous works on low-rank bandits, which make somewhat restrictive assumptions that the arm set is the unit ball or that an efficient exploration distribution is given. To our knowledge, our experimental design criterion is the first one tailored to low-rank matrix estimation beyond the naive reduction to linear regression, which can be of independent interest.

We propose a novel algorithm for online resource allocation with non-stationary customer arrivals and unknown click-through rates. We assume multiple types of customers arriving in a nonstationary stochastic fashion, with unknown arrival rates in each period. Additionally, customers' click-through rates are assumed to be unknown and only learnable online. By leveraging results from the stochastic contextual bandit with knapsack and online matching with adversarial arrivals, we develop an online scheme to allocate the resources to nonstationary customers. We prove that under mild conditions, our scheme achieves a ``best-of-both-world'' result: the scheme has a sublinear regret when the customer arrivals are near-stationary, and enjoys an optimal competitive ratio under general (non-stationary) customer arrival distributions. Finally, we conduct extensive numerical experiments to show our approach generates near-optimal revenues for all different customer scenarios.

We study the matroid semi-bandits problem, where at each round the learner plays a subset of $K$ arms from a feasible set, and the goal is to maximize the expected cumulative linear rewards. Existing algorithms have per-round time complexity at least $\Omega(K)$, which becomes expensive when $K$ is large. To address this computational issue, we propose FasterCUCB whose sampling rule takes time sublinear in $K$ for common classes of matroids: $\mathcal{O}(D\text{ polylog}(K)\text{ polylog}(T))$ for uniform matroids, partition matroids, and graphical matroids, and $\mathcal{O}(D\sqrt{K}\text{ polylog}(T))$ for transversal matroids. Here, $D$ is the maximum number of elements in any feasible subset of arms, and $T$ is the horizon. Our technique is based on dynamic maintenance of an approximate maximum-weight basis over inner-product weights. Although the introduction of an approximate maximum-weight basis presents a challenge in regret analysis, we can still guarantee an upper bound on regret as tight as CUCB in the sense that it matches the gap-dependent lower bound by Kveton et al. (2014a) asymptotically.

In this paper, we propose a new recommendation algorithm for addressing the problem of two-sided online matching markets with complementary preferences and quota constraints, where agents' preferences are unknown a priori and must be learned from data. The presence of mixed quota and complementary preferences constraints can lead to instability in the matching process, making this problem challenging to solve. To overcome this challenge, we formulate the problem as a bandit learning framework and propose the Multi-agent Multi-type Thompson Sampling (MMTS) algorithm. The algorithm combines the strengths of Thompson Sampling for exploration with a new double matching technique to provide a stable matching outcome. Our theoretical analysis demonstrates the effectiveness of MMTS as it can achieve stability and has a total $\widetilde{\mathcal{O}}(Q{\sqrt{K_{\max}T}})$-Bayesian regret with high probability, which exhibits linearity with respect to the total firm's quota $Q$, the square root of the maximum size of available type workers $\sqrt{K_{\max}}$ and time horizon $T$. In addition, simulation studies also demonstrate MMTS' effectiveness in various settings. We provide code used in our experiments https://github.com/Likelyt/Double-Matching.

This work presents orthogonal attention for constructing neural operators to serve as surrogates to model the solutions of a family of Partial Differential Equations (PDEs). The motivation is that the kernel integral operator, which is usually at the core of neural operators, can be reformulated with orthonormal eigenfunctions. Inspired by the success of the neural approximation of eigenfunctions (Deng et al., 2022), we opt to directly parameterize the involved eigenfunctions with flexible neural networks (NNs), based on which the input function is then transformed by the rule of kernel integral. Surprisingly, the resulting NN module bears a striking resemblance to regular attention mechanisms, albeit without softmax. Instead, it incorporates an orthogonalization operation that provides regularization during model training and helps mitigate overfitting, particularly in scenarios with limited data availability. In practice, the orthogonalization operation can be implemented with minimal additional overheads. Experiments on six standard neural operator benchmark datasets comprising both regular and irregular geometries show that our method can outperform competing baselines with decent margins.

In unsupervised environment design, reinforcement learning agents are trained on environment configurations (levels) generated by an adversary that maximises some objective. Regret is a commonly used objective that theoretically results in a minimax regret (MMR) policy with desirable robustness guarantees; in particular, the agent's maximum regret is bounded. However, once the agent reaches this regret bound on all levels, the adversary will only sample levels where regret cannot be further reduced. Although there may be possible performance improvements to be made outside of these regret-maximising levels, learning stagnates. In this work, we introduce Bayesian level-perfect MMR (BLP), a refinement of the minimax regret objective that overcomes this limitation. We formally show that solving for this objective results in a subset of MMR policies, and that BLP policies act consistently with a Perfect Bayesian policy over all levels. We further introduce an algorithm, ReMiDi, that results in a BLP policy at convergence. We empirically demonstrate that training on levels from a minimax regret adversary causes learning to prematurely stagnate, but that ReMiDi continues learning.

This paper studies the transfer reinforcement learning (RL) problem where multiple RL problems have different reward functions but share the same underlying transition dynamics. In this setting, the Q-function of each RL problem (task) can be decomposed into a successor feature (SF) and a reward mapping: the former characterizes the transition dynamics, and the latter characterizes the task-specific reward function. This Q-function decomposition, coupled with a policy improvement operator known as generalized policy improvement (GPI), reduces the sample complexity of finding the optimal Q-function, and thus the SF & GPI framework exhibits promising empirical performance compared to traditional RL methods like Q-learning. However, its theoretical foundations remain largely unestablished, especially when learning the successor features using deep neural networks (SF-DQN). This paper studies the provable knowledge transfer using SFs-DQN in transfer RL problems. We establish the first convergence analysis with provable generalization guarantees for SF-DQN with GPI. The theory reveals that SF-DQN with GPI outperforms conventional RL approaches, such as deep Q-network, in terms of both faster convergence rate and better generalization. Numerical experiments on real and synthetic RL tasks support the superior performance of SF-DQN & GPI, aligning with our theoretical findings.

A *coreset* of a dataset with $n$ examples and $d$ features is a weighted subset of examples that is sufficient for solving downstream data analytic tasks. Nearly optimal constructions of coresets for least squares and $\ell_p$ linear regression with a single response are known in prior work. However, for multiple $\ell_p$ regression where there can be $m$ responses, there are no known constructions with size sublinear in $m$. In this work, we construct coresets of size $\tilde O(\varepsilon^{-2}d)$ for $p<2$ and $\tilde O(\varepsilon^{-p}d^{p/2})$ for $p>2$ independently of $m$ (i.e., dimension-free) that approximate the multiple $\ell_p$ regression objective at every point in the domain up to $(1\pm\varepsilon)$ relative error. If we only need to preserve the minimizer subject to a subspace constraint, we improve these bounds by an $\varepsilon$ factor for all $p>1$. All of our bounds are nearly tight. We give two application of our results. First, we settle the number of uniform samples needed to approximate $\ell_p$ Euclidean power means up to a $(1+\varepsilon)$ factor, showing that $\tilde\Theta(\varepsilon^{-2})$ samples for $p = 1$, $\tilde\Theta(\varepsilon^{-1})$ samples for $1 < p < 2$, and $\tilde\Theta(\varepsilon^{1-p})$ samples for $p>2$ is tight, answering a question of Cohen-Addad, Saulpic, and Schwiegelshohn. Second, we show that for $1

Budget pacing is a popular service that has been offered by major internet advertising platforms since their inception. In the past few years, autobidding products that provide real-time bidding as a service to advertisers have seen a prominent rise in adoption. A popular autobidding stategy is value maximization subject to return-on-spend (ROS) constraints. For historical or business reasons, the systems that govern these two services, namely budget pacing and ROS pacing, are not necessarily always a single unified and coordinated entity that optimizes a global objective subject to both constraints. The purpose of this work is to theoretically and empirically compare algorithms with different degrees of coordination between these two pacing systems. In particular, we compare (a) a fully-decoupled sequential algorithm; (b) a minimally-coupled min-pacing algorithm; (c) a fully-coupled dual-based algorithm. Our main contribution is to theoretically analyze the min-pacing algorithm and show that it attains similar guarantees to the fully-coupled canonical dual-based algorithm. On the other hand, we show that the sequential algorithm, even though appealing by virtue of being fully decoupled, could badly violate the constraints. We validate our theoretical findings empirically by showing that the min-pacing algorithm performs almost as well as the canonical dual-based algorithm on a semi-synthetic dataset that was generated from a large online advertising platform's auction data.

For the first time, this position paper introduces a fundamental link between tensor networks (TNs) and Green AI, highlighting their synergistic potential to enhance both the inclusivity and sustainability of AI research. We argue that TNs are valuable for Green AI due to their strong mathematical backbone and inherent logarithmic compression potential. We undertake a comprehensive review of the ongoing discussions on Green AI, emphasizing the importance of sustainability and inclusivity in AI research to demonstrate the significance of establishing the link between Green AI and TNs. To support our position, we first provide a comprehensive overview of efficiency metrics proposed in Green AI literature and then evaluate examples of TNs in the fields of kernel machines and deep learning using the proposed efficiency metrics. This position paper aims to incentivize meaningful, constructive discussions by bridging fundamental principles of Green AI and TNs. We advocate for researchers to seriously evaluate the integration of TNs into their research projects, and in alignment with the link established in this paper, we support prior calls encouraging researchers to treat Green AI principles as a research priority.

The study of machine learning under limited resources has gathered increasing attention, considering improving the learning efficiency and effectiveness with budgeted resources. However, previous efforts mainly focus on single learning task, and a common resource-limited scenario is less explored: to handle multiple time-constrained learning tasks concurrently with budgeted computational resources. In this paper, we point out that this is a very challenging task because it demands the learner to be concerned about not only the progress of the learning tasks but also the coordinative allocation of computational resources. We present the Learning with Adaptive Resource Allocation (LARA) approach, which comprises an efficient online estimator for learning progress prediction, an adaptive search method for computational resource allocation, and a balancing strategy for alleviating prediction-allocation compounding errors. Empirical studies validate the effectiveness of our proposed approach.

Score-based methods have demonstrated their effectiveness in discovering causal relationships by scoring different causal structures based on their goodness of fit to the data. Recently, Huang et al. proposed a generalized score function that can handle general data distributions and causal relationships by modeling the relations in reproducing kernel Hilbert space (RKHS). The selection of an appropriate kernel within this score function is crucial for accurately characterizing causal relationships and ensuring precise causal discovery. However, the current method involves manual heuristic selection of kernel parameters, making the process tedious and less likely to ensure optimality. In this paper, we propose a kernel selection method within the generalized score function that automatically selects the optimal kernel that best fits the data. Specifically, we model the generative process of the variables involved in each step of the causal graph search procedure as a mixture of independent noise variables. Based on this model, we derive an automatic kernel selection method by maximizing the marginal likelihood of the variables involved in each search step. We conduct experiments on both synthetic data and real-world benchmarks, and the results demonstrate that our proposed method outperforms heuristic kernel selection methods.

We propose a novel formalism for describing Structural Causal Models (SCMs) as fixed-point problems on causally ordered variables, eliminating the need for Directed Acyclic Graphs (DAGs), and establish the weakest known conditions for their unique recovery given the topological ordering (TO). Based on this, we design a two-stage causal generative model that first infers in a zero-shot manner a valid TO from observations, and then learns the generative SCM on the ordered variables. To infer TOs, we propose to amortize the learning of TOs on synthetically generated datasets by sequentially predicting the leaves of graphs seen during training. To learn SCMs, we design a transformer-based architecture that exploits a new attention mechanism enabling the modeling of causal structures, and show that this parameterization is consistent with our formalism. Finally, we conduct an extensive evaluation of each method individually, and show that when combined, our model outperforms various baselines on generated out-of-distribution problems.

Maximal ancestral graph (MAG) is a prevalent graphical model to characterize causal relations in the presence of latent variables including latent confounders and selection variables. Given observational data, only a Markov equivalence class (MEC) of MAGs is identifiable if without some additional assumptions. Due to this fact, MAG listing, listing all the MAGs in the MEC, is usually demanded in many downstream tasks. To the best of our knowledge, there are no relevant methods for MAG listing other than brute force in the literature. In this paper, we propose the first brute-force-free MAG listing method, by determining the local structures of each vertex recursively. We provide the graphical characterization for each valid local transformation of a vertex, and present sound and complete rules to incorporate the valid local transformation in the presence of latent confounders and selection variables. Based on these components, our method can efficiently output all the MAGs in the MEC with no redundance, that is, every intermediate graph in the recursive process is necessary for the MAG listing task. The empirical analysis demonstrates the superiority of our proposed method on efficiency and effectiveness.

Smoothed particle hydrodynamics (SPH) is omnipresent in modern engineering and scientific disciplines. SPH is a class of Lagrangian schemes that discretize fluid dynamics via finite material points that are tracked through the evolving velocity field. Due to the particle-like nature of the simulation, graph neural networks (GNNs) have emerged as appealing and successful surrogates. However, the practical utility of such GNN-based simulators relies on their ability to faithfully model physics, providing accurate and stable predictions over long time horizons - which is a notoriously hard problem. In this work, we identify particle clustering originating from tensile instabilities as one of the primary pitfalls. Based on these insights, we enhance both training and rollout inference of state-of-the-art GNN-based simulators with varying components from standard SPH solvers, including pressure, viscous, and external force components. All Neural SPH-enhanced simulators achieve better performance than the baseline GNNs, often by orders of magnitude in terms of rollout error, allowing for significantly longer rollouts and significantly better physics modeling. Code available under https://github.com/tumaer/neuralsph.

The generation of initial conditions via accurate data assimilation is crucial for weather forecasting and climate modeling. We propose DiffDA as a denoising diffusion model capable of assimilating atmospheric variables using predicted states and sparse observations. Acknowledging the similarity between a weather forecast model and a denoising diffusion model dedicated to weather applications, we adapt the pretrained GraphCast neural network as the backbone of the diffusion model. Through experiments based on simulated observations from the ERA5 reanalysis dataset, our method can produce assimilated global atmospheric data consistent with observations at 0.25$^\circ$ ($\approx$30km) resolution globally. This marks the highest resolution achieved by ML data assimilation models. The experiments also show that the initial conditions assimilated from sparse observations (less than 0.96% of gridded data) and 48-hour forecast can be used for forecast models with a loss of lead time of at most 24 hours compared to initial conditions from state-of-the-art data assimilation in ERA5. This enables the application of the method to real-world applications, such as creating reanalysis datasets with autoregressive data assimilation.

Multimodal pretraining is an effective strategy for the trinity of goals of representation learning in autonomous robots: $1)$ extracting both local and global task progressions; $2)$ enforcing temporal consistency of visual representation; $3)$ capturing trajectory-level language grounding. Most existing methods approach these via separate objectives, which often reach sub-optimal solutions. In this paper, we propose a universal unified objective that can simultaneously extract meaningful task progression information from image sequences and seamlessly align them with language instructions. We discover that via implicit preferences, where a visual trajectory inherently aligns better with its corresponding language instruction than mismatched pairs, the popular Bradley-Terry model can transform into representation learning through proper reward reparameterizations. The resulted framework, DecisionNCE, mirrors an InfoNCE-style objective but is distinctively tailored for decision-making tasks, providing an embodied representation learning framework that elegantly extracts both local and global task progression features, with temporal consistency enforced through implicit time contrastive learning, while ensuring trajectory-level instruction grounding via multimodal joint encoding. Evaluation on both simulated and real robots demonstrates that DecisionNCE effectively facilitates diverse downstream policy learning tasks, offering a versatile solution for unified representation and reward learning. Project Page: https://2toinf.github.io/DecisionNCE/

This paper addresses the scarcity of large-scale datasets for accurate object-in-hand pose estimation, which is crucial for robotic in-hand manipulation within the "Perception-Planning-Control" paradigm. Specifically, we introduce VinT-6D, the first extensive multi-modal dataset integrating vision, touch, and proprioception, to enhance robotic manipulation. VinT-6D comprises 2 million VinT-Sim and 0.1 million VinT-Real entries, collected via simulations in Mujoco and Blender and a custom-designed real-world platform. This dataset is tailored for robotic hands, offering models with whole-hand tactile perception and high-quality, well-aligned data. To the best of our knowledge, the VinT-Real is the largest considering the collection difficulties in the real-world environment so it can bridge the gap of simulation to real compared to the previous works. Built upon VinT-6D, we present a benchmark method that shows significant improvements in performance by fusing multi-modal information. The project is available at https://VinT-6D.github.io/.

Vision Transformers (ViT), when paired with large-scale pretraining, have shown remarkable performance across various computer vision tasks, primarily due to their weak inductive bias. However, while such weak inductive bias aids in pretraining scalability, this may hinder the effective adaptation of ViTs for visuo-motor control tasks as a result of the absence of control-centric inductive biases. Such absent inductive biases include spatial locality and translation equivariance bias which convolutions naturally offer. To this end, we introduce Convolution Injector (CoIn), an add-on module that injects convolutions which are rich in locality and equivariance biases into a pretrained ViT for effective adaptation in visuo-motor control. We evaluate CoIn with three distinct types of pretrained ViTs (CLIP, MVP, VC-1) across 12 varied control tasks within three separate domains (Adroit, MetaWorld, DMC), and demonstrate that CoIn consistently enhances control task performance across all experimented environments and models, validating the effectiveness of providing pretrained ViTs with control-centric biases.

The ability to accurately comprehend natural language instructions and navigate to the target location is essential for an embodied agent. Such agents are typically required to execute user instructions in an online manner, leading us to explore the use of unlabeled test samples for effective online model adaptation. However, for online Vision-and-Language Navigation (VLN), due to the intrinsic nature of inter-sample online instruction execution and intra-sample multi-step action decision, frequent updates can result in drastic changes in model parameters, while occasional updates can make the model ill-equipped to handle dynamically changing environments. Therefore, we propose a Fast-Slow Test-Time Adaptation (FSTTA) approach for online VLN by performing joint decomposition-accumulation analysis for both gradients and parameters in a unified framework. Extensive experiments show that our method obtains impressive performance gains on four popular benchmarks. Code is available at https://github.com/Feliciaxyao/ICML2024-FSTTA.

We introduce MoNet, a novel functionally modular network for self-supervised and interpretable end-to-end learning. By leveraging its functional modularity with a latent-guided contrastive loss function, MoNet efficiently learns task-specific decision-making processes in latent space without requiring task-level supervision. Moreover, our method incorporates an online, post-hoc explainability approach that enhances the interpretability of end-to-end inferences without compromising sensorimotor control performance. In real-world indoor environments, MoNet demonstrates effective visual autonomous navigation, outperforming baseline models by 7% to 28% in task specificity analysis. We further explore the interpretability of our network through post-hoc analysis of perceptual saliency maps and latent decision vectors. This provides valuable insights into the incorporation of explainable artificial intelligence into robotic learning, encompassing both perceptual and behavioral perspectives. Supplementary materials are available at https://sites.google.com/view/monet-lgc.

Generative adversarial networks (GANs) have made impressive advances in image generation, but they often require large-scale training data to avoid degradation caused by discriminator overfitting. To tackle this issue, we investigate the challenge of training GANs with limited data, and propose a novel regularization method based on the idea of renormalization group (RG) in physics.We observe that in the limited data setting, the gradient pattern that the generator obtains from the discriminator becomes more aggregated over time. In RG context, this aggregated pattern exhibits a high discrepancy from its coarse-grained versions, which implies a high-capacity and sensitive system, prone to overfitting and collapse. To address this problem, we introduce a **m**ulti-**s**cale **s**tructural **s**elf-**d**issimilarity (MS$^3$D) regularization, which constrains the gradient field to have a consistent pattern across different scales, thereby fostering a more redundant and robust system. We show that our method can effectively enhance the performance and stability of GANs under limited data scenarios, and even allow them to generate high-quality images with very few data.

In this study, we present $\text{aL\small{LM}4T\small{S}}$, an innovative framework that adapts Large Language Models (LLMs) for time-series representation learning. Central to our approach is that we reconceive time-series forecasting as a self-supervised, multi-patch prediction task, which, compared to traditional mask-and-reconstruction methods, captures temporal dynamics in patch representations more effectively. Our strategy encompasses two-stage training: (i). a causal continual pre-training phase on various time-series datasets, anchored on next patch prediction, effectively syncing LLM capabilities with the intricacies of time-series data; (ii). fine-tuning for multi-patch prediction in the targeted time-series context. A distinctive element of our framework is the patch-wise decoding layer, which departs from previous methods reliant on sequence-level decoding. Such a design directly transposes individual patches into temporal sequences, thereby significantly bolstering the model's proficiency in mastering temporal patch-based representations. $\text{aL\small{LM}4T\small{S}}$ demonstrates superior performance in several downstream tasks, proving its effectiveness in deriving temporal representations with enhanced transferability and marking a pivotal advancement in the adaptation of LLMs for time-series analysis.

In real-world scenarios such as traffic and energy management, we frequently encounter large volumes of time-series data characterized by missing values, noise, and irregular sampling patterns. While numerous imputation methods have been proposed, the majority tend to operate within a local horizon, which involves dividing long sequences into batches of fixed-length segments for model training. This local horizon often leads to the overlooking of global trends and periodic patterns. More importantly, most methods assume the observations are sampled at regular timestamps, and fail to handle complex irregular sampled time series in various applications. Additionally, most existing methods are learned in an offline manner. Thus, it is not suitable for applications with rapidly arriving streaming data. To address these challenges, we propose BayOTIDE: Bayesian Online Multivariate Time series Imputation with functional decomposition. Our method conceptualizes multivariate time series as the weighted combination of groups of low-rank temporal factors with different patterns. We employ a suite of Gaussian Processes (GPs),each with a unique kernel, as functional priors to model these factors. For computational efficiency, we further convert the GPs into a state-space prior by constructing an equivalent stochastic differential equation (SDE), and developing a scalable algorithm for online inference. The proposed method can not only handle imputation over arbitrary timestamps, but also offer uncertainty quantification and interpretability for the downstream application. We evaluate our method on both synthetic and real-world datasets. We release the code at https://github.com/xuangu-fang/BayOTIDE.

We study deep neural networks for the multi-label classification (MLab) task through the lens of neural collapse (NC). Previous works have been restricted to the multi-class classification setting and discovered a prevalent NC phenomenon comprising of the following properties for the last-layer features: (i) the variability of features within every class collapses to zero, (ii) the set of feature means form an equi-angular tight frame (ETF), and (iii) the last layer classifiers collapse to the feature mean upon some scaling. We generalize the study to multi-label learning, and prove for the first time that a generalized NC phenomenon holds with the "pick-all-label'' formulation, which we term as MLab NC. While the ETF geometry remains consistent for features with a single label, multi-label scenarios introduce a unique combinatorial aspect we term the "tag-wise average" property, where the means of features with multiple labels are the scaled averages of means for single-label instances. Theoretically, under proper assumptions on the features, we establish that the only global optimizer of the pick-all-label cross-entropy loss satisfy the multi-label NC. In practice, we demonstrate that our findings can lead to better test performance with more efficient training techniques for MLab learning.

Conditional neural processes (CNPs) are a flexible and efficient family of models that learn to learn a stochastic process from data. They have seen particular application in contextual image completion - observing pixel values at some locations to predict a distribution over values at other unobserved locations. However, the choice of pixels in learning CNPs is typically either random or derived from a simple statistical measure (e.g. pixel variance). Here, we turn the problem on its head and ask: which pixels would a CNP like to observe - do they facilitate fitting better CNPs, and do such pixels tell us something meaningful about the underlying image? To this end we develop the Partial Pixel Space Variational Autoencoder (PPS-VAE), an amortised variational framework that casts CNP context as latent variables learnt simultaneously with the CNP. We evaluate PPS-VAE over a number of tasks across different visual data, and find that not only can it facilitate better-fit CNPs, but also that the spatial arrangement and values meaningfully characterise image information - evaluated through the lens of classification on both within and out-of-data distributions. Our model additionally allows for dynamic adaption of context-set size and the ability to scale-up to larger images, providing a promising avenue to explore learning meaningful and effective visual representations.

We study the problem of unsupervised representation learning in slightly misspecified settings, and thus formalize the study of robustness of nonlinear representation learning. We focus on the case where the mixing is close to a local isometry in a suitable distance and show based on existing rigidity results that the mixing can be identified up to linear transformations and small errors. In a second step, we investigate Independent Component Analysis (ICA) with observations generated according to $x=f(s)=As+h(s)$ where $A$ is an invertible mixing matrix and $h$ a small perturbation. We show that we can approximately recover the matrix $A$ and the independent components. Together, these two results show approximate identifiability of nonlinear ICA with almost isometric mixing functions. Those results are a step towards identifiability results for unsupervised representation learning for real-world data that do not follow restrictive model classes.

Approximate nearest neighbor search (ANNS) in high-dimensional spaces is a pivotal challenge in the field of machine learning. In recent years graph-based methods have emerged as the superior approach to ANNS, establishing a new state of the art. Although various optimizations for graph-based ANNS have been introduced, they predominantly rely on heuristic methods that lack formal theoretical backing. This paper aims to enhance routing within graph-based ANNS by introducing a method that offers a probabilistic guarantee when exploring a node’s neighbors in the graph. We formulate the problem as probabilistic routing and develop two baseline strategies by incorporating locality-sensitive techniques. Subsequently, we introduce PEOs, a novel approach that efficiently identifies which neighbors in the graph should be considered for exact distance computation, thus significantly improving efficiency in practice. Our experiments demonstrate that equipping PEOs can increase throughput on a commonly utilized graph index (HNSW) by a factor of 1.6 to 2.5, and its efficiency consistently outperforms the leading-edge routing technique by 1.1 to 1.4 times. The code and datasets used for our evaluations are publicly accessible at https//github.com/ICML2024-code/PEOs .

We develop novel methodology for active feature acquisition (AFA), the study of sequentially acquiring a dynamic subset of features that minimizes acquisition costs whilst still yielding accurate inference. The AFA framework can be useful in a myriad of domains, including health care applications where the cost of acquiring additional features for a patient (in terms of time, money, risk, etc.) can be weighed against the expected improvement to diagnostic performance. Previous approaches for AFA have employed either: deep learning RL techniques, which have difficulty training policies due to a complicated state and action space; deep learning surrogate generative models, which require modeling complicated multidimensional conditional distributions; or greedy policies, which cannot account for jointly informative feature acquisitions. We show that we can bypass many of these challenges with a novel, nonparametric oracle based approach, which we coin the acquisition conditioned oracle (ACO). Extensive experiments show the superiority of the ACO to state-of-the-art AFA methods when acquiring features for both predictions and general decision-making.

Discrimination and calibration represent two important properties of survival analysis, with the former assessing the model's ability to accurately rank subjects and the latter evaluating the alignment of predicted outcomes with actual events. With their distinct nature, it is hard for survival models to simultaneously optimize both of them especially as many previous results found improving calibration tends to diminish discrimination performance. This paper introduces a novel approach utilizing conformal regression that can improve a model's calibration without degrading discrimination. We provide theoretical guarantees for the above claim, and rigorously validate the efficiency of our approach across 11 real-world datasets, showcasing its practical applicability and robustness in diverse scenarios.

By leveraging a hierarchical structure of known classes, Hierarchical Novelty Detection (HND) offers fine-grained detection results that pair detected novel samples with their closest (known) parent class in the hierarchy. Prior knowledge on the parent class provides valuable insights to better understand these novel samples. However, traditional novelty detection methods try to separate novel samples from all known classes using uncertainty or distance based metrics so they are incapable of locating the closest known parent class. Since the novel class is also part of the hierarchy, the model can more easily get confused between samples from known classes and those from novel ones. To achieve effective HND, we propose to augment the known (leaf-level) classes with a set of novel classes, each of which is associated with one parent (i.e., non-leaf) class in the original hierarchy. Such a structure allows us to perform novel fine-grained evidence allocation to differentiate known and novel classes guided by a uniquely designed loss function. Our thorough theoretical analysis shows that fine-grained evidence allocation creates an evidence margin to more precisely separate known and novel classes. Extensive experiments conducted on real-world hierarchical datasets demonstrate the proposed model outperforms the strongest baselines and achieves the best HND performance.

The problem of nearest neighbor condensing has enjoyed a long history of study, both in its theoretical and practical aspects. In this paper, we introduce the problem of weighted distance nearest neighbor condensing, where one assigns weights to each point of the condensed set, and then new points are labeled based on their weighted distance nearest neighbor in the condensed set. We study the theoretical properties of this new model, and show that it can produce dramatically better condensing than the standard nearest neighbor rule, yet is characterized by generalization bounds almost identical to the latter. We then suggest a condensing heuristic for our new problem. We demonstrate Bayes consistency for this heuristic, and also show promising empirical results.

The renowned difference-in-differences (DiD) estimator relies on the assumption of 'parallel trends,' which may not hold in many practical applications. To address this issue, economists are increasingly considering the triple difference estimator as a more credible alternative. Both DiD and triple difference are limited to assessing average effects exclusively. An alternative avenue is offered by the changes-in-changes (CiC) estimator, which provides an estimate of the entire counterfactual distribution by relying on assumptions imposed on the distribution of potential outcomes. In this work, we extend the triple difference estimator to accommodate the CiC framework, presenting the `triple changes estimator' and its identification assumptions, thereby expanding the scope of the CiC paradigm. Subsequently, we empirically evaluate the proposed framework and apply it to a study examining the impact of Medicaid expansion on children's preventive care.

Identifying the underlying time-delayed latent causal processes in sequential data is vital for grasping temporal dynamics and making downstream reasoning. While some recent methods can robustly identify these latent causal variables, they rely on strict assumptions about the invertible generation process from latent variables to observed data. However, these assumptions are often hard to satisfy in real-world applications containing information loss. For instance, the visual perception process translates a 3D space into 2D images, or the phenomenon of persistence of vision incorporates historical data into current perceptions. To address this challenge, we establish an identifiability theory that allows for the recovery of independent latent components even when they come from a nonlinear and non-invertible mix. Using this theory as a foundation, we propose a principled approach, CaRiNG, to learn the Causal Representation of Non-invertible Generative temporal data with identifiability guarantees. Specifically, we utilize temporal context to recover lost latent information and apply the conditions in our theory to guide the training process. Through experiments conducted on synthetic datasets, we validate that our CaRiNG method reliably identifies the causal process, even when the generation process is non-invertible. Moreover, we demonstrate that our approach considerably improves temporal understanding and reasoning in practical applications.

Cell identity encompasses various semantic aspects of a cell, including cell type, pathway information, disease information, and more, which are essential for biologists to gain insights into its biological characteristics. Understanding cell identity from the transcriptomic data, such as annotating cell types, has become an important task in bioinformatics. As these semantic aspects are determined by human experts, it is impossible for AI models to effectively carry out cell identity understanding tasks without the supervision signals provided by single-cell and label pairs. The single-cell pre-trained language models (PLMs) currently used for this task are trained only on a single modality, transcriptomics data, lack an understanding of cell identity knowledge. As a result, they have to be fine-tuned for downstream tasks and struggle when lacking labeled data with the desired semantic labels. To address this issue, we propose an innovative solution by constructing a unified representation of single-cell data and natural language during the pre-training phase, allowing the model to directly incorporate insights related to cell identity. More specifically, we introduce LangCell, the first Language-Cell pre-training framework. LangCell utilizes texts enriched with cell identity information to gain a profound comprehension of cross-modal knowledge. Results from experiments conducted on different benchmarks show that LangCell is the only single-cell PLM that can work effectively in zero-shot cell identity understanding scenarios, and also significantly outperforms existing models in few-shot and fine-tuning cell identity understanding scenarios.

Comparing two samples of data, we observe a change in the distribution of an outcome variable. In the presence of multiple explanatory variables, how much of the change can be explained by each possible cause? We develop a new estimation strategy that, given a causal model, combines regression and re-weighting methods to quantify the contribution of each causal mechanism. Our proposed methodology is multiply robust, meaning that it still recovers the target parameter under partial misspecification. We prove that our estimator is consistent and asymptotically normal. Moreover, it can be incorporated into existing frameworks for causal attribution, such as Shapley values, which will inherit the consistency and large-sample distribution properties. Our method demonstrates excellent performance in Monte Carlo simulations, and we show its usefulness in an empirical application. Our method is implemented as part of the Python library DoWhy (Sharma & Kiciman, 2020; Blöbaum et al., 2022).

Causal dynamics learning has recently emerged as a promising approach to enhancing robustness in reinforcement learning (RL). Typically, the goal is to build a dynamics model that makes predictions based on the causal relationships among the entities. Despite the fact that causal connections often manifest only under certain contexts, existing approaches overlook such fine-grained relationships and lack a detailed understanding of the dynamics. In this work, we propose a novel dynamics model that infers fine-grained causal structures and employs them for prediction, leading to improved robustness in RL. The key idea is to jointly learn the dynamics model with a discrete latent variable that quantizes the state-action space into subgroups. This leads to recognizing meaningful context that displays sparse dependencies, where causal structures are learned for each subgroup throughout the training. Experimental results demonstrate the robustness of our method to unseen states and locally spurious correlations in downstream tasks where fine-grained causal reasoning is crucial. We further illustrate the effectiveness of our subgroup-based approach with quantization in discovering fine-grained causal relationships compared to prior methods.

In many real-world causal inference applications, the primary outcomes (labels) are often partially missing, especially if they are expensive or difficult to collect. If the missingness depends on covariates (i.e., missingness is not completely at random), analyses based on fully observed samples alone may be biased. Incorporating surrogates, which are fully observed post-treatment variables related to the primary outcome, can improve estimation in this case. In this paper, we study the role of surrogates in estimating continuous treatment effects and propose a doubly robust method to efficiently incorporate surrogates in the analysis, which uses both labeled and unlabeled data and does not suffer from the above selection bias problem. Importantly, we establish the asymptotic normality of the proposed estimator and show possible improvements on the variance compared with methods that solely use labeled data. Extensive simulations show our methods enjoy appealing empirical performance.

We consider the effect of temporal aggregation on instantaneous (non-temporal) causal discovery in general setting. This is motivated by the observation that the true causal time lag is often considerably shorter than the observational interval. This discrepancy leads to high aggregation, causing time-delay causality to vanish and instantaneous dependence to manifest. Although we expect such instantaneous dependence has consistency with the true causal relation in certain sense to make the discovery results meaningful, it remains unclear what type of consistency we need and when will such consistency be satisfied. We proposed functional consistency and conditional independence consistency in formal way correspond functional causal model-based methods and conditional independence-based methods respectively and provide the conditions under which these consistencies will hold. We show theoretically and experimentally that causal discovery results may be seriously distorted by aggregation especially in complete nonlinear case and we also find causal relationship still recoverable from aggregated data if we have partial linearity or appropriate prior. Our findings suggest community should take a cautious and meticulous approach when interpreting causal discovery results from such data and show why and when aggregation will distort the performance of causal discovery methods.

We consider the task of identifying and estimating a parameter of interest in settings where data is missing not at random (MNAR). In general, such parameters are not identified without strong assumptions on the missing data model. In this paper, we take an alternative approach and introduce a method inspired by data fusion, where information in the MNAR dataset is augmented by information in an auxiliary dataset subject to missingness at random (MAR). We show that even if the parameter of interest cannot be identified given either dataset alone, it can be identified given pooled data, under two complementary sets of assumptions. We derive inverse probability weighted (IPW) estimators for identified parameters under both sets of assumptions, and evaluate the performance of our estimation strategies via simulation studies, and a data application.

Latent confounding bias and collider bias are two key challenges of causal inference in observational studies. Latent confounding bias occurs when failing to control the unmeasured covariates that are common causes of treatments and outcomes, which can be addressed by using the Instrumental Variable (IV) approach. Collider bias comes from non-random sample selection caused by both treatments and outcomes, which can be addressed by using a different type of instruments, i.e., shadow variables. However, in most scenarios, these two biases simultaneously exist in observational data, and the previous methods focusing on either one are inadequate. To the best of our knowledge, no approach has been developed for causal inference when both biases exist. In this paper, we propose a novel IV approach, Two-Stage Shadow Inclusion (2SSI), which can simultaneously address latent confounding bias and collider bias by utilizing the residual of the treatment as a shadow variable. Extensive experimental results on benchmark synthetic datasets and a real-world dataset show that 2SSI achieves noticeable performance improvement when both biases exist compared to existing methods.

Recently, interest has grown in the use of proxy variables of unobserved confounding for inferring the causal effect in the presence of unmeasured confounders from observational data. One difficulty inhibiting the practical use is finding valid proxy variables of unobserved confounding to a target causal effect of interest. These proxy variables are typically justified by background knowledge. In this paper, we investigate the estimation of causal effects among multiple treatments and a single outcome, all of which are affected by unmeasured confounders, within a linear causal model, without prior knowledge of the validity of proxy variables. To be more specific, we first extend the existing proxy variable estimator, originally addressing a single unmeasured confounder, to accommodate scenarios where multiple unmeasured confounders exist between the treatments and the outcome. Subsequently, we present two different sets of precise identifiability conditions for selecting valid proxy variables of unmeasured confounders, based on the second-order statistics and higher-order statistics of the data, respectively. Moreover, we propose two data-driven methods for the selection of proxy variables and for the unbiased estimation of causal effects. Theoretical analysis demonstrates the correctness of our proposed algorithms. Experimental results on both synthetic and real-world data show the effectiveness of the proposed approach.

In many problems, the measured variables (e.g., image pixels) are just mathematical functions of the latent causal variables (e.g., the underlying concepts or objects). For the purpose of making predictions in changing environments or making proper changes to the system, it is helpful to recover the latent causal variables $Z_i$ and their causal relations represented by graph $\mathcal{G}_Z$. This problem has recently been known as causal representation learning. This paper is concerned with a general, completely nonparametric setting of causal representation learning from multiple distributions (arising from heterogeneous data or nonstationary time series), without assuming hard interventions behind distribution changes. We aim to develop general solutions in this fundamental case; as a by product, this helps see the unique benefit offered by other assumptions such as parametric causal models or hard interventions. We show that under the sparsity constraint on the recovered graph over the latent variables and suitable sufficient change conditions on the causal influences, interestingly, one can recover the moralized graph of the underlying directed acyclic graph, and the recovered latent variables and their relations are related to the underlying causal model in a specific, nontrivial way. In some cases, most latent variables can even be recovered up to component-wise transformations. Experimental results verify our theoretical claims.

Discrete diffusion or flow models could enable faster and more controllable sequence generation than autoregressive models. We show that naive linear flow matching on the simplex is insufficient toward this goal since it suffers from discontinuities in the training target and further pathologies. To overcome this, we develop Dirichlet flow matching on the simplex based on mixtures of Dirichlet distributions as probability paths. In this framework, we derive a connection between the mixtures' scores and the flow's vector field that allows for classifier and classifier-free guidance. Further, we provide distilled Dirichlet flow matching, which enables one-step sequence generation with minimal performance hits, resulting in $O(L)$ speedups compared to autoregressive models. On complex DNA sequence generation tasks, we demonstrate superior performance compared to all baselines in distributional metrics and in achieving desired design targets for generated sequences. Finally, we show that our classifier-free guidance approach improves unconditional generation and is effective for generating DNA that satisfies design targets.

Expanding the language coverage of speech technology has the potential to improve access to information for many more people. However, current speech technology is restricted to about one hundred languages which is a small fraction of the over 7,000 languages spoken around the world. The Massively Multilingual Speech (MMS) project increases the number of supported languages by 10-40x, depending on the task while providing improved accuracy compared to prior work. The main ingredients are a new dataset based on readings of publicly available religious texts and effectively leveraging self-supervised learning. We built pre-trained wav2vec 2.0 models covering 1,406 languages, a single multilingual automatic speech recognition model for 1,107 languages, speech synthesis models for the same number of languages, as well as a language identification model for 4,017 languages. Experiments show that our multilingual speech recognition model more than halves the word error rate of Whisper on 54 languages of the FLEURS benchmark while being trained on a small fraction of the labeled data.

This paper introduces the retrieval-augmented large language model with Definite Finite Automaton (DFA-RAG), a novel framework designed to enhance the capabilities of conversational agents using large language models (LLMs). Traditional LLMs face challenges in generating regulated and compliant responses in special scenarios with predetermined response guidelines, like emotional support and customer service. Our framework addresses these challenges by embedding a Definite Finite Automaton (DFA), learned from training dialogues, within the LLM. This structured approach acts as a semantic router which enables the LLM to adhere to a deterministic response pathway. The routing is achieved by the retrieval-augmentation generation (RAG) strategy, which carefully selects dialogue examples aligned with the current conversational context. The advantages of DFA-RAG include an interpretable structure through human-readable DFA, context-aware retrieval for responses in conversations, and plug-and-play compatibility with existing LLMs. Extensive benchmarks validate DFA-RAG's effectiveness, indicating its potential as a valuable contribution to the conversational agent.

Spontaneous neural activity, crucial in memory, learning, and spatial navigation, often manifests itself as repetitive spatiotemporal patterns. Despite their importance, analyzing these patterns in large neural recordings remains challenging due to a lack of efficient and scalable detection methods. Addressing this gap, we introduce convSeq, an unsupervised method that employs backpropagation for optimizing spatiotemporal filters that effectively identify these neural patterns. Our method’s performance is validated on various synthetic data and real neural recordings, revealing spike sequences with unprecedented scalability and efficiency. Significantly surpassing existing methods in speed, convSeq sets a new standard for analyzing spontaneous neural activity, potentially advancing our understanding of information processing in neural circuits.

Spiking Neural Networks (SNNs) have attracted great attention for their energy-efficient operations and biologically inspired structures, offering potential advantages over Artificial Neural Networks (ANNs) in terms of energy efficiency and interpretability. Nonetheless, similar to ANNs, the robustness of SNNs remains a challenge, especially when facing adversarial attacks. Existing techniques, whether adapted from ANNs or specifically designed for SNNs, exhibit limitations in training SNNs or defending against strong attacks. In this paper, we propose a novel approach to enhance the robustness of SNNs through gradient sparsity regularization. We observe that SNNs exhibit greater resilience to random perturbations compared to adversarial perturbations, even at larger scales. Motivated by this, we aim to narrow the gap between SNNs under adversarial and random perturbations, thereby improving their overall robustness. To achieve this, we theoretically prove that this performance gap is upper bounded by the gradient sparsity of the probability associated with the true label concerning the input image, laying the groundwork for a practical strategy to train robust SNNs by regularizing the gradient sparsity. We validate the effectiveness of our approach through extensive experiments on both image-based and event-based datasets. The results demonstrate notable improvements in the robustness of SNNs. Our work highlights the importance of gradient sparsity in SNNs and its role in enhancing robustness.

Time series data across scientific domains are often collected under distinct states (e.g., tasks), wherein latent processes (e.g., biological factors) create complex inter- and intra-state variability. A key approach to capture this complexity is to uncover fundamental interpretable units within the data, Building Blocks (BBs), which modulate their activity and adjust their structure across observations. Existing methods for identifying BBs in multi-way data often overlook inter- vs. intra-state variability, produce uninterpretable components, or do not align with properties of real-world data, such as missing samples and sessions of different duration. Here, we present a framework for Similarity-driven Building Block Inference using Graphs across States (SiBBlInGS). SiBBlInGS offers a graph-based dictionary learning approach for discovering sparse BBs along with their temporal traces, based on co-activity patterns and inter- vs. intra-state relationships. Moreover, SiBBlInGS captures per-trial temporal variability and controlled cross-state structural BB adaptations, identifies state-specific vs. state-invariant components, and accommodates variability in the number and duration of observed sessions across states. We demonstrate SiBBlInGS's ability to reveal insights into complex phenomena as well as its robustness to noise and missing samples through several synthetic and real-world examples, including web search and neural data.

Constructing states from sequences of observations is an important component of reinforcement learning agents. One solution for state construction is to use recurrent neural networks. Back-propagation through time (BPTT), and real-time recurrent learning (RTRL) are two popular gradient-based methods for recurrent learning. BPTT requires complete trajectories of observations before it can compute the gradients and is unsuitable for online updates. RTRL can do online updates but scales poorly to large networks. In this paper, we propose two constraints that make RTRL scalable. We show that by either decomposing the network into independent modules or learning the network in stages, we can make RTRL scale linearly with the number of parameters. Unlike prior scalable gradient estimation algorithms, such as UORO and Truncated-BPTT, our algorithms do not add noise or bias to the gradient estimate. Instead, they trade off the functional capacity of the network for computationally efficient learning. We demonstrate the effectiveness of our approach over Truncated-BPTT on a prediction benchmark inspired by animal learning and by doing policy evaluation of pre-trained policies for Atari 2600 games.

In this paper, we introduce a novel model compression technique named Joint Sparsification and Quantization (JSQ), explicitly tailored for large language models (LLMs). Traditional methods employ either sparsification or quantization individually to compress LLMs, leading to performance degradation at high compression ratios. In contrast, our JSQ approach integrates sparsification and quantization cohesively. As sparsification tend to preserve outliers that is harmful to quantization, we introduce a novel sparsity metric to serves as a bridge between the sparsification and quantization. Moreover, it is proven outliers in LLMs have significant impact but harmful to compression. Current solutions are highly coupled with quantization process, which is not helpful to sparsification. To this end, we also introduce a search-based activation editor to automatically eliminate relatively useless outliers. Comprehensive experiments across various datasets and architectures affirm the efficacy of our JSQ framework. Notably, our JSQ achieves 7.96$\times$ computation reduction without crashing for the representative model LLaMA. This accomplishment stands in stark contrast to the limitations of most state-of-the-art LLM compression methods, which typically fail under such extreme compression ratios. Our code is released at https://github.com/uanu2002/JSQ.

Label noise is a pervasive problem in deep learning that often compromises the generalization performance of trained models. Recently, leveraging privileged information (PI) -- information available only during training but not at test time -- has emerged as an effective approach to mitigate this issue. Yet, existing PI-based methods have failed to consistently outperform their no-PI counterparts in terms of preventing overfitting to label noise. To address this deficiency, we introduce Pi-DUAL, an architecture designed to harness PI to distinguish clean from wrong labels. Pi-DUAL decomposes the output logits into a prediction term, based on conventional input features, and a noise-fitting term influenced solely by PI. A gating mechanism steered by PI adaptively shifts focus between these terms, allowing the model to implicitly separate the learning paths of clean and wrong labels. Empirically, Pi-DUAL achieves significant performance improvements on key PI benchmarks (e.g., +6.8% on ImageNet-PI), establishing a new state-of-the-art test set accuracy. Additionally, Pi-DUAL is a potent method for identifying noisy samples post-training, outperforming other strong methods at this task. Overall, Pi-DUAL is a simple, scalable and practical approach for mitigating the effects of label noise in a variety of real-world scenarios with PI.

Long-tail learning primarily focuses on mitigating the label distribution shift between long-tailed training data and uniformly distributed test data. However, in real-world applications, we often encounter a more intricate challenge where the test label distribution is agnostic. To address this problem, we first theoretically establish the substantial potential for reducing the generalization error if we can precisely estimate the test label distribution. Motivated by the theoretical insight, we introduce a simple yet effective solution called label shift correction (LSC). LSC estimates the test label distribution within the proposed framework of generalized black box shift estimation, and adjusts the predictions from a pre-trained model to align with the test distribution. Theoretical analyses confirm that accurate estimation of test label distribution can effectively reduce the generalization error. Extensive experimental results demonstrate that our method significantly outperforms previous state-of-the-art approaches, especially when confronted with non-uniform test label distribution. Notably, the proposed method is general and complements existing long-tail learning approaches, consistently improving their performance. The source code is available at https://github.com/Stomach-ache/label-shift-correction

In this paper, we focus on distributed estimation and support recovery for high-dimensional linear quantile regression. Quantile regression is a popular alternative tool to the least squares regression for robustness against outliers and data heterogeneity. However, the non-smoothness of the check loss function poses big challenges to both computation and theory in the distributed setting. To tackle these problems, we transform the original quantile regression into the least-squares optimization. By applying a double-smoothing approach, we extend a previous Newton-type distributed approach without the restrictive independent assumption between the error term and covariates. An efficient algorithm is developed, which enjoys high computation and communication efficiency. Theoretically, the proposed distributed estimator achieves a near-oracle convergence rate and high support recovery accuracy after a constant number of iterations. Extensive experiments on synthetic examples and a real data application further demonstrate the effectiveness of the proposed method.

Many existing anomaly detection methods assume the availability of a large-scale normal dataset. But for many applications, limited by resources, removing all anomalous samples from a large un-labeled dataset is unrealistic, resulting in contaminated datasets. To detect anomalies accurately under such scenarios, from the probabilistic perspective, the key question becomes how to learn the normal-data distribution from a contaminated dataset. To this end, we propose to collect two additional small datasets that are comprised of partially-observed normal and anomaly samples, and then use them to help learn the distribution under an adversarial learning scheme. We prove that under some mild conditions, the proposed method is able to learn the correct normal-data distribution. Then, we consider the overfitting issue caused by the small size of the two additional datasets, and a correctness-guaranteed flipping mechanism is further developed to alleviate it. Theoretical results under incomplete observed anomaly types are also presented. Extensive experimental results demonstrate that our method outperforms representative baselines when detecting anomalies under contaminated datasets.

Finding and describing sub-populations that are exceptional in terms of a target property has important applications in many scientific disciplines, from identifying disadvantaged demographic groups in census data to finding conductive molecules within gold nanoparticles. Current approaches to finding such subgroups require pre-discretized predictive variables, do not permit non-trivial target distributions, do not scale to large datasets, and struggle to find diverse results. To address these limitations, we propose SYFLOW, an end-to-end optimizable approach in which we leverage normalizing flows to model arbitrary target distributions and introduce a novel neural layer that results in easily interpretable subgroup descriptions. We demonstrate on synthetic data, real-world data, and via a case study, that SYFLOW reliably finds highly exceptional subgroups accompanied by insightful descriptions.

Recent advancements in semi-supervised learning have focused on a more realistic yet challenging task: addressing imbalances in labeled data while the class distribution of unlabeled data remains both unknown and potentially mismatched. Current approaches in this sphere often presuppose rigid assumptions regarding the class distribution of unlabeled data, thereby limiting the adaptability of models to only certain distribution ranges. In this study, we propose a novel approach, introducing a highly adaptable framework, designated as SimPro, which does not rely on any predefined assumptions about the distribution of unlabeled data. Our framework, grounded in a probabilistic model, innovatively refines the expectation-maximization (EM) method by separating the modeling of conditional and marginal class distributions. This separation facilitates a closed-form solution for class distribution estimation during the maximization phase, leading to the formulation of a Bayes classifier. The Bayes classifier, in turn, enhances the quality of pseudo-labels in the expectation phase. Remarkably, the SimPro framework is not only straightforward to implement but also comes with theoretical guarantees. Moreover, we introduce two novel class distributions broadening the scope of the evaluation. Our method showcases consistent state-of-the-art performance across diverse benchmarks and data distribution scenarios. benchmarks and data distribution scenarios. Our code is available at https://github.com/LeapLabTHU/SimPro.

Foundation vision-language models have enabled remarkable zero-shot transferability of the pre-trained representations to a wide range of downstream tasks. However, to solve a new task, zero-shot transfer still necessitates human guidance to define visual categories that appear in the data. Here, we show that fully unsupervised transfer emerges when searching for the labeling of a dataset that induces maximal margin classifiers in representation spaces of different foundation models. We present TURTLE, a fully unsupervised method that effectively employs this guiding principle to uncover the underlying labeling of a downstream dataset without any supervision and task-specific representation learning. We evaluate TURTLE on a diverse benchmark suite of 26 datasets and show that it achieves new state-of-the-art unsupervised performance. Furthermore, TURTLE, although being fully unsupervised, outperforms zero-shot transfer baselines on a wide range of datasets. In particular, TURTLE matches the average performance of CLIP zero-shot on 26 datasets by employing the same representation space, spanning a wide range of architectures and model sizes. By guiding the search for the underlying labeling using the representation spaces of two foundation models, TURTLE surpasses zero-shot transfer and unsupervised prompt tuning baselines, demonstrating the surprising power and effectiveness of unsupervised transfer.

We introduce a novel semi-supervised learning approach, named Teacher-Student Bayesian Optimization ($\texttt{TSBO}$), integrating the teacher-student paradigm into BO to minimize expensive labeled data queries for the first time. $\texttt{TSBO}$ incorporates a teacher model, an unlabeled data sampler, and a student model. The student is trained on unlabeled data locations generated by the sampler, with pseudo labels predicted by the teacher. The interplay between these three components implements a unique *selective regularization* to the teacher in the form of student feedback. This scheme enables the teacher to predict high-quality pseudo labels, enhancing the generalization of the GP surrogate model in the search space. To fully exploit $\texttt{TSBO}$, we propose two optimized unlabeled data samplers to construct effective student feedback that well aligns with the objective of Bayesian optimization. Furthermore, we quantify and leverage the uncertainty of the teacher-student model for the provision of reliable feedback to the teacher in the presence of risky pseudo-label predictions. $\texttt{TSBO}$ demonstrates significantly improved sample-efficiency in several global optimization tasks under tight labeled data budgets. The implementation is available at https://github.com/reminiscenty/TSBO-Official.

Multi-view clustering has been widely explored for its effectiveness in harmonizing heterogeneity along with consistency in different views of data. Despite the significant progress made by recent works, the performance of most existing methods is heavily reliant on strong priori information regarding the true cluster number $\textit{K}$, which is rarely feasible in real-world scenarios. In this paper, we propose a novel graph-based multi-view clustering algorithm to infer unknown $\textit{K}$ through a graph consistency reward mechanism. To be specific, we evaluate the cluster indicator matrix during each iteration with respect to diverse $\textit{K}$. We formulate the inference process of unknown $\textit{K}$ as a parsimonious reinforcement learning paradigm, where the reward is measured by inter-cluster connectivity. As a result, our approach is capable of independently producing the final clustering result, free from the input of a predefined cluster number. Experimental results on multiple benchmark datasets demonstrate the effectiveness of our proposed approach in comparison to existing state-of-the-art methods.

Semi-supervised learning (SSL) seeks to enhance task performance by training on both labeled and unlabeled data. Mainstream SSL image classification methods mostly optimize a loss that additively combines a supervised classification objective with a regularization term derived solely from unlabeled data. This formulation often neglects the potential for interaction between labeled and unlabeled images. In this paper, we introduce InterLUDE, a new approach to enhance SSL made of two parts that each benefit from labeled-unlabeled interaction. The first part, embedding fusion, interpolates between labeled and unlabeled embeddings to improve representation learning. The second part is a new loss, grounded in the principle of consistency regularization, that aims to minimize discrepancies in the model's predictions between labeled versus unlabeled inputs. Experiments on standard closed-set SSL benchmarks and a medical SSL task with an uncurated unlabeled set show clear benefits to our approach. On the STL-10 dataset with only 40 labels, InterLUDE achieves 3.2% error rate, while the best previous method reports 6.3%.

Complementary-label learning is a weakly supervised learning problem in which each training example is associated with one or multiple complementary labels indicating the classes to which it does not belong. Existing consistent approaches have relied on the uniform distribution assumption to model the generation of complementary labels, or on an ordinary-label training set to estimate the transition matrix in non-uniform cases. However, either condition may not be satisfied in real-world scenarios. In this paper, we propose a novel consistent approach that does not rely on these conditions. Inspired by the positive-unlabeled (PU) learning literature, we propose an unbiased risk estimator based on the Selected-Completely-at-Random assumption for complementary-label learning. We then introduce a risk-correction approach to address overfitting problems. Furthermore, we find that complementary-label learning can be expressed as a set of negative-unlabeled binary classification problems when using the one-versus-rest strategy. Extensive experimental results on both synthetic and real-world benchmark datasets validate the superiority of our proposed approach over state-of-the-art methods.

We study interactive learning in a setting where the agent has to generate a response (e.g., an action or trajectory) given a context and an instruction. In contrast, to typical approaches that train the system using reward or expert supervision on response, we study _learning with hindsight labeling_ where a teacher provides an instruction that is most suitable for the agent's generated response. This hindsight labeling of instruction is often easier to provide than providing expert supervision of the optimal response which may require expert knowledge or can be impractical to elicit. We initiate the theoretical analysis of _interactive learning with hindsight labeling_. We first provide a lower bound showing that in general, the regret of any algorithm must scale with the size of the agent's response space. Next, we study a specialized setting where the underlying instruction-response distribution can be decomposed as a low-rank matrix. We introduce an algorithm called LORIL for this setting and show that it is a no-regret algorithm with the regret scaling with $\sqrt{T}$ and depends on the _intrinsic rank_ but does not depend on the agent's response space. We provide experiments showing the performance of LORIL in practice for 2 domains.

In dynamical systems reconstruction (DSR) we seek to infer from time series measurements a generative model of the underlying dynamical process. This is a prime objective in any scientific discipline, where we are particularly interested in parsimonious models with a low parameter load. A common strategy here is parameter pruning, removing all parameters with small weights. However, here we find this strategy does not work for DSR, where even low magnitude parameters can contribute considerably to the system dynamics. On the other hand, it is well known that many natural systems which generate complex dynamics, like the brain or ecological networks, have a sparse topology with comparatively few links. Inspired by this, we show that geometric pruning, where in contrast to magnitude-based pruning weights with a low contribution to an attractor's geometrical structure are removed, indeed manages to reduce parameter load substantially without significantly hampering DSR quality. We further find that the networks resulting from geometric pruning have a specific type of topology, and that this topology, and not the magnitude of weights, is what is most crucial to performance. We provide an algorithm that automatically generates such topologies which can be used as priors for generative modeling of dynamical systems by RNNs, and compare it to other well studied topologies like small-world or scale-free networks.

Performance prediction has been a key part of the neural architecture search (NAS) process, allowing to speed up NAS algorithms by avoiding resource-consuming network training. Although many performance predictors correlate well with ground truth performance, they require training data in the form of trained networks. Recently, zero-cost proxies have been proposed as an efficient method to estimate network performance without any training. However, they are still poorly understood, exhibit biases with network properties, and their performance is limited. Inspired by the drawbacks of zero-cost proxies, we propose neural graph features (GRAF), simple to compute properties of architectural graphs. GRAF offers fast and interpretable performance prediction while outperforming zero-cost proxies and other common encodings. In combination with other zero-cost proxies, GRAF outperforms most existing performance predictors at a fraction of the cost.

Multi-task learning (MTL) considers learning a joint model for multiple tasks by optimizing a convex combination of all task losses. To solve the optimization problem, existing methods use an adaptive weight updating scheme, where task weights are dynamically adjusted based on their respective losses to prioritize difficult tasks. However, these algorithms face a great challenge whenever label noise is present, in which case excessive weights tend to be assigned to noisy tasks that have relatively large Bayes optimal errors, thereby overshadowing other tasks and causing performance to drop across the board. To overcome this limitation, we propose Multi-Task Learning with Excess Risks (ExcessMTL), an excess risk-based task balancing method that updates the task weights by their distances to convergence instead. Intuitively, ExcessMTL assigns higher weights to worse-trained tasks that are further from convergence. To estimate the excess risks, we develop an efficient and accurate method with Taylor approximation. Theoretically, we show that our proposed algorithm achieves convergence guarantees and Pareto stationarity. Empirically, we evaluate our algorithm on various MTL benchmarks and demonstrate its superior performance over existing methods in the presence of label noise. Our code is available at https://github.com/yifei-he/ExcessMTL.

An increasingly popular machine learning paradigm is to pretrain a neural network (NN) on many tasks offline, then adapt it to downstream tasks, often by re-training only the last linear layer of the network. This approach yields strong downstream performance in a variety of contexts, demonstrating that multitask pretraining leads to effective feature learning. Although several recent theoretical studies have shown that shallow NNs learn meaningful features when either (i) they are trained on a *single* task or (ii) they are *linear*, very little is known about the closer-to-practice case of *nonlinear* NNs trained on *multiple* tasks. In this work, we present the first results proving that feature learning occurs during training with a nonlinear model on multiple tasks. Our key insight is that multi-task pretraining induces a pseudo-contrastive loss that favors representations that align points that typically have the same label across tasks. Using this observation, we show that when the tasks are binary classification tasks with labels depending on the projection of the data onto an $r$-dimensional subspace within the $d\gg r$-dimensional input space, a simple gradient-based multitask learning algorithm on a two-layer ReLU NN recovers this projection, allowing for generalization to downstream tasks with sample and neuron complexity independent of $d$. In contrast, we show that with high probability over the draw of a single task, training on this single task cannot guarantee to learn all $r$ ground-truth features.

Previous studies yielded discouraging results for item-level locally differentially private linear regression with $s$-sparsity assumption, where the minimax rate for $nm$ samples is $\mathcal{O}(sd / nm\varepsilon^2)$. This can be challenging for high-dimensional data, where the dimension $d$ is extremely large. In this work, we investigate user-level locally differentially private sparse linear regression. We show that with $n$ users each contributing $m$ samples, the linear dependency of dimension $d$ can be eliminated, yielding an error upper bound of $\mathcal{O}(s/ nm\varepsilon^2)$. We propose a framework that first selects candidate variables and then conducts estimation in the narrowed low-dimensional space, which is extendable to general sparse estimation problems with tight error bounds. Experiments on both synthetic and real datasets demonstrate the superiority of the proposed methods. Both the theoretical and empirical results suggest that, with the same number of samples, locally private sparse estimation is better conducted when multiple samples per user are available.

In privacy-preserving machine learning (PPML), homomorphic encryption (HE) has emerged as a significant primitive, allowing the use of machine learning (ML) models while protecting the confidentiality of input data. Although extensive research has been conducted on implementing PPML with HE by developing the efficient construction of private counterparts to ML models, the efficient HE implementation of embedding layers for token inputs such as words remains inadequately addressed. Thus, our study proposes an efficient algorithm for privacy-preserving embedding via look-up table evaluation with HE(HELUT) by developing an encrypted indicator function (EIF) that assures high precision with the use of the approximate HE scheme(CKKS). Based on the proposed EIF, we propose the CodedHELUT algorithm to facilitate an encrypted embedding layer for the first time. CodedHELUT leverages coded inputs to improve overall efficiency and optimize memory usage. Our comprehensive empirical analysis encompasses both synthetic tables and real-world largescale word embedding models. CodedHELUT algorithm achieves amortized evaluation time of 0.018-0.242s for GloVe6B50d, 0.104-01.298s for GloVe42300d, 0.262-3.283s for GPT-2 and BERT embedding layers while maintaining high precision (16 bits)

The widespread practice of fine-tuning large language models (LLMs) on domain-specific data faces two major challenges in memory and privacy. First, as the size of LLMs continues to grow, the memory demands of gradient-based training methods via backpropagation become prohibitively high. Second, given the tendency of LLMs to memorize training data, it is important to protect potentially sensitive information in the fine-tuning data from being regurgitated. Zeroth-order methods, which rely solely on forward passes, substantially reduce memory consumption during training. However, directly combining them with standard differentially private gradient descent suffers more as model size grows. To bridge this gap, we introduce DPZero, a novel private zeroth-order algorithm with nearly dimension-independent rates. The memory efficiency of DPZero is demonstrated in privately fine-tuning RoBERTa and OPT on several downstream tasks. Our code is available at https://github.com/Liang137/DPZero.

Questions of fair use of copyright-protected content to train Large Language Models (LLMs) are being actively debated. Document-level inference has been proposed as a new task: inferring from black-box access to the trained model whether a piece of content has been seen during training. SOTA methods however rely on naturally occurring memorization of (part of) the content. While very effective against models that memorize significantly, we hypothesize - and later confirm - that they will not work against models that do not naturally memorize, e.g. medium-size 1B models. We here propose to use copyright traps, the inclusion of fictitious entries in original content, to detect the use of copyrighted materials in LLMs with a focus on models where memorization does not naturally occur. We carefully design a randomized controlled experimental setup, inserting traps into original content (books) and train a 1.3B LLM from scratch. We first validate that the use of content in our target model would be undetectable using existing methods. We then show, contrary to intuition, that even medium-length trap sentences repeated a significant number of times (100) are not detectable using existing methods. However, we show that longer sequences repeated a large number of times can be reliably detected (AUC=0.75) and used as copyright traps. Beyond copyright applications, our findings contribute to the study of LLM memorization: the randomized controlled setup enables us to draw causal relationships between memorization and certain sequence properties such as repetition in model training data and perplexity.

Private everlasting prediction (PEP), recently introduced by Naor et al. [2023], is a model for differentially private learning in which the learner never publicly releases a hypothesis. Instead, it provides black-box access to a "prediction oracle" that can predict the labels of an *endless stream* of unlabeled examples drawn from the underlying distribution. Importantly, PEP provides privacy both for the initial training set and for the endless stream of classification queries. We present two conceptual modifications to the definition of PEP, as well as new constructions exhibiting significant improvements over prior work. Specifically, we incorporate robustness against poisoning attacks into the definition of PEP; we present a relaxed privacy definition, suitable for PEP, that allows us to disconnect the privacy parameter $\delta$ from the number of total time steps $T$; and we present new constructions for axis-aligned rectangles and decision-stumps exhibiting improved sample complexity and runtime.

Artificial intelligence (AI) has seen a tremendous surge in capabilities thanks to the use of foundation models trained on internet-scale data. On the flip side, the uncurated nature of internet-scale data also poses significant privacy and legal risks, as they often contain personal information or copyrighted material that should not be trained on without permission. In this work, we propose as a mitigation measure a recipe to train foundation vision models via self-supervised learning with differential privacy (DP) guarantee. We identify masked autoencoders as a suitable learning algorithm that aligns well with DP-SGD, and train *ViP*---a **Vi**sion transformer with differential **P**rivacy---under a strict privacy budget of $\epsilon=8$ on the LAION400M dataset. We evaluate the quality of representation learned by ViP using standard downstream vision tasks; in particular, ViP achieves a (non-private) linear probing accuracy of 55.7% on ImageNet, comparable to that of end-to-end trained AlexNet (trained and evaluated on ImageNet). Our result suggests that scaling to internet-scale data can be practical for private learning. Code and DP pre-trained models are available at https://github.com/facebookresearch/ViP-MAE.

Albeit the success of federated learning (FL) in decentralized training, bolstering the generalization of models by overcoming heterogeneity across clients still remains a huge challenge. To aim at improved generalization of FL, a group of recent works pursues flatter minima of models by employing sharpness-aware minimization in the local training at the client side. However, we observe that the global model, i.e., the aggregated model, does not lie on flat minima of the global objective, even with the effort of flatness searching in local training, which we define as flatness discrepancy. By rethinking and theoretically analyzing flatness searching in FL through the lens of the discrepancy problem, we propose a method called Federated Learning for Global Flatness (FedGF) that explicitly pursues the flatter minima of the global models, leading to the relieved flatness discrepancy and remarkable performance gains in the heterogeneous FL benchmarks.

On-device training is currently the most common approach for training machine learning (ML) models on private, distributed user data. Despite this, on-device training has several drawbacks: (1) most user devices are too small to train large models on-device, (2) on-device training is communication- and computation-intensive, and (3) on-device training can be difficult to debug and deploy. To address these problems, we propose Private Evolution-Text (PrE-Text), a method for generating differentially private (DP) synthetic textual data. First, we show that across multiple datasets, training small models (models that fit on user devices) with PrE-Text synthetic data outperforms small models trained on-device under practical privacy regimes ($\epsilon=1.29$, $\epsilon=7.58$). We achieve these results while using 9$\times$ fewer rounds, 6$\times$ less client computation per round, and 100$\times$ less communication per round. Second, finetuning large models on PrE-Text's DP synthetic data improves large language model (LLM) performance on private data across the same range of privacy budgets. Altogether, these results suggest that training on DP synthetic data can be a better option than training a model on-device on private distributed data. Code is available at https://github.com/houcharlie/PrE-Text.

In practice, training using federated learning can be orders of magnitude slower than standard centralized training. This severely limits the amount of experimentation and tuning that can be done, making it challenging to obtain good performance on a given task. Server-side proxy data can be used to run training simulations, for instance for hyperparameter tuning. This can greatly speed up the training pipeline by reducing the number of tuning runs to be performed overall on the true clients. However, it is challenging to ensure that these simulations accurately reflect the dynamics of the real federated training. In particular, the proxy data used for simulations often comes as a single centralized dataset without a partition into distinct clients, and partitioning this data in a naive way can lead to simulations that poorly reflect real federated training. In this paper we address the challenge of how to partition centralized data in a way that reflects the statistical heterogeneity of the true federated clients. We propose a fully federated, theoretically justified, algorithm that efficiently learns the distribution of the true clients and observe improved server-side simulations when using the inferred distribution to create simulated clients from the centralized data.

With the rise of large language models (LLMs) and concerns about potential misuse, watermarks for generative LLMs have recently attracted much attention. An important aspect of such watermarks is the trade-off between their identifiability and their impact on the quality of the generated text. This paper introduces a systematic approach to this trade-off in terms of a multi-objective optimization problem. For a large class of robust, efficient watermarks, the associated Pareto optimal solutions are identified and shown to outperform existing robust, efficient watermarks.

The goal of strategic classification is to learn decision rules which are robust to strategic input manipulation. Earlier works assume that these responses are known; while some recent works handle unknown responses, they exclusively study online settings with repeated model deployments. But there are many domains – particularly in public policy, a common motivating use case – where multiple deployments are infeasible, or where even one bad round is unacceptable. To address this gap, we initiate the formal study of *one-shot* strategic classification under unknown responses, which requires committing to a single classifier once. Focusing on uncertainty in the users' cost function, we begin by proving that for a broad class of costs, even a small mis-estimation of the true cost can entail trivial accuracy in the worst case. In light of this, we frame the task as a minimax problem, aiming to minimize worst-case risk over an uncertainty set of costs. We design efficient algorithms for both the full-batch and stochastic settings, which we prove converge (offline) to the minimax solution at the rate of $\tilde{\mathcal{O}}(T^{-\frac{1}{2}})$. Our analysis reveals important structure stemming from strategic responses, particularly the value of *dual norm regularization* with respect to the cost function.

In light of recent advancements in AI capabilities and the increasingly widespread integration of AI systems into society, governments worldwide are actively seeking to mitigate the potential harms and risks associated with these technologies through regulation and other governance tools. However, there exist significant gaps between governance aspirations and the current state of the technical tooling necessary for their realisation. In this position paper, we survey policy documents published by public-sector institutions in the EU, US, and China to highlight specific areas of disconnect between the technical requirements necessary for enacting proposed policy actions, and the current technical state of the art. Our analysis motivates a call for tighter integration of the AI/ML research community within AI governance in order to i) catalyse technical research aimed at bridging the gap between current and supposed technical underpinnings of regulatory action, as well as ii) increase the level of technical expertise within governing institutions so as to inform and guide effective governance of AI.

The Vision Transformer (ViT) demonstrates exceptional performance in various computer vision tasks. Attention is crucial for ViT to capture complex wide-ranging relationships among image patches, allowing the model to weigh the importance of image patches and aiding our understanding of the decision-making process. However, when utilizing the attention of ViT as evidence in high-stakes decision-making tasks such as medical diagnostics, a challenge arises due to the potential of attention mechanisms erroneously focusing on irrelevant regions. In this study, we propose a statistical test for ViT's attentions, enabling us to use the attentions as reliable quantitative evidence indicators for ViT's decision-making with a rigorously controlled error rate. Using the framework called selective inference, we quantify the statistical significance of attentions in the form of p-values, which enables the theoretically grounded quantification of the false positive detection probability of attentions. We demonstrate the validity and the effectiveness of the proposed method through numerical experiments and applications to brain image diagnoses.

Foundation models are powerful technologies: how they are released publicly directly shapes their societal impact. In this position paper, we focus on open foundation models, defined here as those with broadly available model weights (e.g., Llama 3, Stable Diffusion XL). We identify five distinctive properties (e.g., greater customizability, poor monitoring) that mediate their benefits and risks. Open foundation models present significant benefits, with some caveats, that span innovation, competition, the distribution of decision-making power, and transparency. To understand their risks of misuse, we design a risk assessment framework for analyzing their marginal risk. Across several misuse vectors (e.g., cyberattacks, bioweapons), we find that current research is insufficient to effectively characterize the marginal risk of open foundation models relative to pre-existing technologies. The framework helps explain why the marginal risk is low in some cases, clarifies disagreements about misuse risks by revealing that past work has focused on different subsets of the framework with different assumptions, and articulates a way forward for more constructive debate. Overall, our work helps support a more grounded assessment of the societal impact of open foundation models by outlining what research is needed to empirically validate their theoretical benefits and risks.

We propose Embodied AI (E-AI) as the next fundamental step in the pursuit of Artificial General Intelligence (AGI), juxtaposing it against current AI advancements, particularly Large Language Models (LLMs). We traverse the evolution of the embodiment concept across diverse fields (philosophy, psychology, neuroscience, and robotics) to highlight how E-AI distinguishes itself from the classical paradigm of static learning. By broadening the scope of E-AI, we introduce a theoretical framework based on cognitive architectures, emphasizing perception, action, memory, and learning as essential components of an embodied agent. This framework is aligned with Friston’s active inference principle, offering a comprehensive approach to E-AI development. Despite the progress made in the field of AI, substantial challenges, such as the formulation of a novel AI learning theory and the innovation of advanced hardware, persist. Our discussion lays down a foundational guideline for future E-AI research. Highlighting the importance of creating E-AI agents capable of seamless communication, collaboration, and coexistence with humans and other intelligent entities within real-world environments, we aim to steer the AI community towards addressing the multifaceted challenges and seizing the opportunities that lie ahead in the quest for AGI.

Non-IID transfer learning on graphs is crucial in many high-stakes domains. The majority of existing works assume stationary distribution for both source and target domains. However, real-world graphs are intrinsically dynamic, presenting challenges in terms of domain evolution and dynamic discrepancy between source and target domains. To bridge the gap, we shift the problem to the dynamic setting and pose the question: given the *label-rich* source graphs and the *label-scarce* target graphs both observed in previous $T$ timestamps, how can we effectively characterize the evolving domain discrepancy and optimize the generalization performance of the target domain at the incoming $T+1$ timestamp? To answer it, we propose a generalization bound for *dynamic non-IID transfer learning on graphs*, which implies the generalization performance is dominated by domain evolution and domain discrepancy between source and target graphs. Inspired by the theoretical results, we introduce a novel generic framework named EvoluNet. It leverages a transformer-based temporal encoding module to model temporal information of the evolving domains and then uses a dynamic domain unification module to efficiently learn domain-invariant representations across the source and target domains. Finally, EvoluNet outperforms the state-of-the-art models by up to 12.1%, demonstrating its effectiveness in transferring knowledge from dynamic source graphs to dynamic target graphs.

Multi-task learning, which optimizes performance across multiple tasks, is inherently a multi-objective optimization problem. Various algorithms are developed to provide discrete trade-off solutions on the Pareto front. Recently, continuous Pareto front approximations using a linear combination of base networks have emerged as a compelling strategy. However, it suffers from scalability issues when the number of tasks is large. To address this issue, we propose a novel approach that integrates a main network with several low-rank matrices to efficiently learn the Pareto manifold. It significantly reduces the number of parameters and facilitates the extraction of shared features. We also introduce orthogonal regularization to further bolster performance. Extensive experimental results demonstrate that the proposed approach outperforms state-of-the-art baselines, especially on datasets with a large number of tasks.

Multi-task learning (MTL) compresses the information from multiple tasks into a unified backbone to improve computational efficiency and generalization. Recent work directly merges multiple independently trained models to perform MTL instead of collecting their raw data for joint training, greatly expanding the application scenarios of MTL. However, by visualizing the representation distribution of existing model merging schemes, we find that the merged model often suffers from the dilemma of representation bias. That is, there is a significant discrepancy in the representation distribution between the merged and individual models, resulting in poor performance of merged MTL. In this paper, we propose a representation surgery solution called ``Surgery" to reduce representation bias in the merged model. Specifically, Surgery is a lightweight task-specific plugin that takes the representation of the merged model as input and attempts to output the biases contained in the representation from the merged model. We then designed an unsupervised optimization objective that updates the Surgery plugin by minimizing the distance between the merged model's representation and the individual model's representation. Extensive experiments demonstrate significant MTL performance improvements when our Surgery plugin is applied to state-of-the-art (SOTA) model merging schemes.

We demonstrate a substantial gap between the privacy guarantees of the Adaptive Batch Linear Queries (ABLQ) mechanism under different types of batch sampling: (i) Shuffling, and (ii) Poisson subsampling; the typical analysis of Differentially Private Stochastic Gradient Descent (DP-SGD) follows by interpreting it as a post-processing of ABLQ. While shuffling-based DP-SGD is more commonly used in practical implementations, it has not been amenable to easy privacy analysis, either analytically or even numerically. On the other hand, Poisson subsampling-based DP-SGD is challenging to scalably implement, but has a well-understood privacy analysis, with multiple open-source numerically tight privacy accountants available. This has led to a common practice of using shuffling-based DP-SGD in practice, but using the privacy analysis for the corresponding Poisson subsampling version. Our result shows that there can be a substantial gap between the privacy analysis when using the two types of batch sampling, and thus advises caution in reporting privacy parameters for DP-SGD.

We design differentially private regret-minimizing algorithms in the online convex optimization (OCO) framework. Unlike recent results, our algorithms and analyses do not require smoothness, thus yielding the first private regret bounds with an optimal leading-order term for non-smooth loss functions. Additionally, even for smooth losses, the resulting regret guarantees improve upon previous results in terms their dependence of dimension. Our results provide the best known rates for DP-OCO in all practical regimes of the privacy parameter, barring when it is exceptionally small. The principal innovation in our algorithm design is the use of sampling from strongly log-concave densities which satisfy the Log-Sobolev Inequality. The resulting concentration of measure allows us to obtain a better trade-off for the dimension factors than prior work, leading to improved results. Following previous works on DP-OCO, the proposed algorithm explicitly limits the number of switches via rejection sampling. Thus, independently of privacy constraints, the algorithm also provides improved results for online convex optimization with a switching budget.

Federated Learning is widely employed to tackle distributed sensitive data. Existing methods primarily focus on addressing in-federation data heterogeneity. However, we observed that they suffer from significant performance degradation when applied to unseen clients for out-of-federation (OOF) generalization. The recent attempts to address generalization to unseen clients generally struggle to scale up to large-scale distributed settings due to high communication or computation costs. Moreover, methods that scale well often demonstrate poor generalization capability. To achieve OOF-resiliency in a scalable manner, we propose Topology-aware Federated Learning (TFL) that leverages client topology - a graph representing client relationships - to effectively train robust models against OOF data. We formulate a novel optimization problem for TFL, consisting of two key modules: Client Topology Learning, which infers the client relationships in a privacy-preserving manner, and Learning on Client Topology, which leverages the learned topology to identify influential clients and harness this information into the FL optimization process to efficiently build robust models. Empirical evaluation on a variety of real-world datasets verifies TFL's superior OOF robustness and scalability.

The dominant paradigm in generative modeling consists of two steps: i) pre-training on a large-scale but unsafe dataset, ii) aligning the pre-trained model with human values via fine-tuning. This practice is considered safe, as no current method can recover the unsafe, pre-fine-tuning model weights. In this paper, we demonstrate that this assumption is often false. Concretely, we present Spectral DeTuning, a method that can recover the weights of the pre-fine-tuning model using a few low-rank (LoRA) fine-tuned models. In contrast to previous attacks that attempt to recover pre-fine-tuning capabilities, our method aims to recover the exact pre-fine-tuning weights. Our approach exploits this new vulnerability against large-scale models such as a personalized Stable Diffusion and an aligned Mistral. The code is available at https://vision.huji.ac.il/spectral_detuning/.

Growing concerns over negligent or malicious uses of AI have increased the appetite for tools that help manage the risks of the technology. In 2018, licenses with behaviorial-use clauses (commonly referred to as Responsible AI Licenses) were proposed to give developers a framework for releasing AI assets while specifying their users to mitigate negative applications. As of the end of 2023, on the order of 40,000 software and model repositories have adopted responsible AI licenses licenses. Notable models licensed with behavioral use clauses include BLOOM (language) and LLaMA2 (language), Stable Diffusion (image), and GRID (robotics). This paper explores why and how these licenses have been adopted, and why and how they have been adapted to fit particular use cases. We use a mixed-methods methodology of qualitative interviews, clustering of license clauses, and quantitative analysis of license adoption. Based on this evidence we take the position that responsible AI licenses need standardization to avoid confusing users or diluting their impact. At the same time, customization of behavioral restrictions is also appropriate in some contexts (e.g., medical domains). We advocate for “standardized customization” that can meet users’ needs and can be supported via tooling.

Adversarial attacks in Natural Language Processing apply perturbations in the character or token levels. Token-level attacks, gaining prominence for their use of gradient-based methods, are susceptible to altering sentence semantics, leading to invalid adversarial examples. While character-level attacks easily maintain semantics, they have received less attention as they cannot easily adopt popular gradient-based methods, and are thought to be easy to defend. Challenging these beliefs, we introduce Charmer, an efficient query-based adversarial attack capable of achieving high attack success rate (ASR) while generating highly similar adversarial examples. Our method successfully targets both small (BERT) and large (Llama 2) models. Specifically, on BERT with SST-2, Charmer improves the ASR in $4.84$% points and the USE similarity in $8$% points with respect to the previous art. Our implementation is available in https://github.com/LIONS-EPFL/Charmer.

Given the black box nature of machine learning models, a plethora of explainability methods have been developed to decipher the factors behind individual decisions. In this paper, we introduce a novel problem of black box (probabilistic) explanation certification. We ask the question: Given a black box model with only query access, an explanation for an example and a quality metric (viz. fidelity, stability), can we find the largest hypercube (i.e., $\ell_{\infty}$ ball) centered at the example such that when the explanation is applied to all examples within the hypercube, (with high probability) a quality criterion is met (viz. fidelity greater than some value)? Being able to efficiently find such a *trust region* has multiple benefits: i) insight into model behavior in a *region*, with a *guarantee*; ii) ascertained *stability* of the explanation; iii) *explanation reuse*, which can save time, energy and money by not having to find explanations for every example; and iv) a possible *meta-metric* to compare explanation methods. Our contributions include formalizing this problem, proposing solutions, providing theoretical guarantees for these solutions that are computable, and experimentally showing their efficacy on synthetic and real data.

Deep reinforcement learning policies, which are integral to modern control systems, represent valuable intellectual property. The development of these policies demands considerable resources, such as domain expertise, simulation fidelity, and real-world validation. These policies are potentially vulnerable to model stealing attacks, which aim to replicate their functionality using only black-box access. In this paper, we propose Stealthy Imitation, the first attack designed to steal policies without access to the environment or knowledge of the input range. This setup has not been considered by previous model stealing methods. Lacking access to the victim's input states distribution, Stealthy Imitation fits a reward model that allows to approximate it. We show that the victim policy is harder to imitate when the distribution of the attack queries matches that of the victim. We evaluate our approach across diverse, high-dimensional control tasks and consistently outperform prior data-free approaches adapted for policy stealing. Lastly, we propose a countermeasure that significantly diminishes the effectiveness of the attack.

The development of Large Language Models (LLMs) has notably transformed numerous sectors, offering impressive text generation capabilities. Yet, the reliability and truthfulness of these models remain pressing concerns. To this end, we investigate iterative prompting, a strategy hypothesized to refine LLM responses, assessing its impact on LLM truthfulness, an area which has not been thoroughly explored. Our extensive experiments explore the intricacies of iterative prompting variants, examining their influence on the accuracy and calibration of model responses. Our findings reveal that naive prompting methods significantly undermine truthfulness, leading to exacerbated calibration errors. In response to these challenges, we introduce several prompting variants designed to address the identified issues. These variants demonstrate marked improvements over existing baselines, signaling a promising direction for future research. Our work provides a nuanced understanding of iterative prompting and introduces novel approaches to enhance the truthfulness of LLMs, thereby contributing to the development of more accurate and trustworthy AI systems

Large language models (LLMs) have achieved impressive performance on various natural language generation tasks. Nonetheless, they suffer from generating negative and harmful contents that are biased against certain demographic groups (e.g., female), raising severe fairness concerns. As remedies, prior works intervened the generation by removing attitude or demographic information, inevitably degrading the generation quality and resulting in notable fairness-fluency trade-offs. However, it is still under-explored to what extent the fluency has to be affected in order to achieve a desired level of fairness. In this work, we conduct the first formal study from an information-theoretic perspective. We show that previous approaches are excessive for debiasing and propose LIDAO, a general framework to debias a (L)LM at a better fluency provably. We further robustify LIDAO in adversarial scenarios, where a carefully-crafted prompt may stimulate LLMs exhibiting instruction-following abilities to generate texts with fairness issue appears only when the prompt is also taken into account. Experiments on three LMs ranging from 0.7B to 7B parameters demonstrate the superiority of our method.

Counterfactual estimation from observations represents a critical endeavor in numerous application fields, such as healthcare and finance, with the primary challenge being the mitigation of treatment bias. The balancing strategy aimed at reducing covariate disparities between different treatment groups serves as a universal solution. However, when it comes to the time series data, the effectiveness of balancing strategies remains an open question, with a thorough analysis of the robustness and applicability of balancing strategies still lacking. This paper revisits counterfactual estimation in the temporal setting and provides a brief overview of recent advancements in balancing strategies. More importantly, we conduct a critical empirical examination for the effectiveness of the balancing strategies within the realm of temporal counterfactual estimation in various settings on multiple datasets. Our findings could be of significant interest to researchers and practitioners and call for a reexamination of the balancing strategy in time series settings.

Privacy attacks and poisoning attacks are two of the thorniest problems in federation learning (FL). Homomorphic encryption (HE), which allows certain mathematical operations to be done in the ciphertext state, provides a way to solve these two problems simultaneously. However, existing Paillier-based and CKKS-based privacy-preserving byzantine-robust FL (PBFL) solutions not only suffer from low efficiency but also expose the final model to the server. Additionally, these methods are limited to one robust aggregation algorithm (AGR) and are therefore vulnerable to AGR-tailored poisoning attacks. In this paper, we present AegisFL, an efficient PBLF system that provides the flexibility to change the AGR. We first observe that the core of the existing advanced AGRs is to calculate the inner products, $L_2$ norms and mean values for vectors. Based on this observation, we tailor a packing scheme for PBFL, which fits perfectly with RLWE-based fully homomorphic encryption. Under this packing scheme, the server only needs to perform one ciphertext multiplication to construct any required AGR, while the global model only belongs to honest clients. Finally, we conduct extensive experiments on different datasets and adversary settings, which also confirm the effectiveness and efficiency of our scheme.

Echoing recent calls to counter reliability and robustness concerns in machine learning via multiverse analysis, we present PRESTO, a principled framework for mapping the multiverse of machine-learning models that rely on latent representations. Although such models enjoy widespread adoption, the variability in their embeddings remains poorly understood, resulting in unnecessary complexity and untrustworthy representations. Our framework uses persistent homology to characterize the latent spaces arising from different combinations of diverse machine-learning methods, (hyper)parameter configurations, and datasets, allowing us to measure their pairwise (dis)similarity and statistically reason about their distributions. As we demonstrate both theoretically and empirically, our pipeline preserves desirable properties of collections of latent representations, and it can be leveraged to perform sensitivity analysis, detect anomalous embeddings, or efficiently and effectively navigate hyperparameter search spaces.

Text-to-image diffusion models, e.g. Stable Diffusion (SD), lately have shown remarkable ability in high-quality content generation, and become one of the representatives for the recent wave of transformative AI. Nevertheless, such advance comes with an intensifying concern about the misuse of this generative technology, especially for producing copyrighted or NSFW (i.e. not safe for work) images. Although efforts have been made to filter inappropriate images/prompts or remove undesirable concepts/styles via model fine-tuning, the reliability of these safety mechanisms against diversified problematic prompts remains largely unexplored. In this work, we propose Prompting4Debugging (P4D) as a debugging and red-teaming tool that automatically finds problematic prompts for diffusion models to test the reliability of a deployed safety mechanism. We demonstrate the efficacy of our P4D tool in uncovering new vulnerabilities of SD models with safety mechanisms. Particularly, our result shows that around half of prompts in existing safe prompting benchmarks which were originally considered "safe" can actually be manipulated to bypass many deployed safety mechanisms, including concept removal, negative prompt, and safety guidance. Our findings suggest that, without comprehensive testing, the evaluations on limited safe prompting benchmarks can lead to a false sense of safety for text-to-image models.

Deep neural networks (DNNs) are vulnerable to backdoor attacks, where adversaries can maliciously trigger model misclassifications by implanting a hidden backdoor during model training. This paper proposes a simple yet effective input-level backdoor detection (dubbed IBD-PSC) as a `firewall' to filter out malicious testing images. Our method is motivated by an intriguing phenomenon, i.e., parameter-oriented scaling consistency (PSC), where the prediction confidences of poisoned samples are significantly more consistent than those of benign ones when amplifying model parameters. In particular, we provide theoretical analysis to safeguard the foundations of the PSC phenomenon. We also design an adaptive method to select BN layers to scale up for effective detection. Extensive experiments are conducted on benchmark datasets, verifying the effectiveness and efficiency of our IBD-PSC method and its resistance to adaptive attacks. Codes are available at https://github.com/THUYimingLi/BackdoorBox.

Neuron-level interpretations aim to explain network behaviors and properties by investigating neurons responsive to specific perceptual or structural input patterns. Although there is emerging work in the vision and language domains, none is explored for acoustic models. To bridge the gap, we introduce AND, the first Audio Network Dissection framework that automatically establishes natural language explanations of acoustic neurons based on highly responsive audio. AND features the use of LLMs to summarize mutual acoustic features and identities among audio. Extensive experiments are conducted to verify AND's precise and informative descriptions. In addition, we highlight two acoustic model behaviors with analysis by AND. First, models discriminate audio with a combination of basic acoustic features rather than high-level abstract concepts. Second, training strategies affect neuron behaviors. Supervised training guides neurons to gradually narrow their attention, while self-supervised learning encourages neurons to be polysemantic for exploring high-level features. Finally, we demonstrate a potential use of AND in audio model unlearning by conducting concept-specific pruning based on the descriptions.

Reinforcement learning can provide effective reasoning for sequential decision-making problems with variable dynamics. Such reasoning in practical implementation, however, poses a persistent challenge in interpreting the reward function and the corresponding optimal policy. Consequently, representing sequential decision-making problems as probabilistic inference can have considerable value, as, in principle, the inference offers diverse and powerful mathematical tools to infer the stochastic dynamics whilst suggesting a probabilistic interpretation of policy optimization. In this study, we propose a novel Adaptive Wasserstein Variational Optimization, namely AWaVO, to tackle these interpretability challenges. Our approach uses formal methods to achieve the interpretability: convergence guarantee, training transparency, and intrinsic decision-interpretation. To demonstrate its practicality, we showcase guaranteed interpretability including a global convergence rate $\Theta(1/\sqrt{T})$ not only in simulation but also in real-world quadrotor tasks. In comparison with state-of-the-art benchmarks, including TRPO-IPO, PCPO, and CRPO, we empirically verify that AWaVO offers a reasonable trade-off between high performance and sufficient interpretability.

Conformal prediction is a statistical framework that generates prediction sets containing ground-truth labels with a desired coverage guarantee. The predicted probabilities produced by machine learning models are generally miscalibrated, leading to large prediction sets in conformal prediction. To address this issue, we propose a novel algorithm named $\textit{Sorted Adaptive Prediction Sets}$ (SAPS), which discards all the probability values except for the maximum softmax probability. The key idea behind SAPS is to minimize the dependence of the non-conformity score on the probability values while retaining the uncertainty information. In this manner, SAPS can produce compact prediction sets and communicate instance-wise uncertainty. Extensive experiments validate that SAPS not only lessens the prediction sets but also broadly enhances the conditional coverage rate of prediction sets.

Robust and effective scaling of models from small to large width typically requires the precise adjustment of many algorithmic and architectural details, such as parameterization and optimizer choices. In this work, we propose a new perspective on parameterization by investigating a key assumption in prior work about the alignment between parameters and data and derive new theoretical results under weaker assumptions and a broader set of optimizers. Our extensive empirical investigation includes tens of thousands of models trained with all combinations of three optimizers, four parameterizations, several alignment assumptions, more than a dozen learning rates, and fourteen model sizes up to 27B parameters. We find that the best learning rate scaling prescription would often have been excluded by the assumptions in prior work. Our results show that all parameterizations, not just maximal update parameterization (muP), can achieve hyperparameter transfer; moreover, our novel per-layer learning rate prescription for standard parameterization outperforms muP. Finally, we demonstrate that an overlooked aspect of parameterization, the epsilon parameter in Adam, must be scaled correctly to avoid gradient underflow and propose Adam-atan2, a new numerically stable, scale-invariant version of Adam that eliminates the epsilon hyperparameter entirely.

While momentum-based accelerated variants of stochastic gradient descent (SGD) are widely used when training machine learning models, there is little theoretical understanding on the generalization error of such methods. In this work, we first show that there exists a convex loss function for which the stability gap for multiple epochs of SGD with standard heavy-ball momentum (SGDM) becomes unbounded. Then, for smooth Lipschitz loss functions, we analyze a modified momentum-based update rule, i.e., SGD with early momentum (SGDEM) under a broad range of step-sizes, and show that it can train machine learning models for multiple epochs with a guarantee for generalization. Finally, for the special case of strongly convex loss functions, we find a range of momentum such that multiple epochs of standard SGDM, as a special form of SGDEM, also generalizes. Extending our results on generalization, we also develop an upper bound on the expected true risk, in terms of the number of training steps, sample size, and momentum. Our experimental evaluations verify the consistency between the numerical results and our theoretical bounds. SGDEM improves the generalization error of SGDM when training ResNet-18 on ImageNet in practical distributed settings.

The recent embrace of machine learning (ML) in the development of autonomous weapons systems (AWS) creates serious risks to geopolitical stability and the free exchange of ideas in AI research. This topic has received comparatively little attention of late compared to risks stemming from superintelligent artificial general intelligence (AGI), but requires fewer assumptions about the course of technological development and is thus a nearer-future issue. ML is already enabling the substitution of AWS for human soldiers in many battlefield roles, reducing the upfront human cost, and thus political cost, of waging offensive war. In the case of peer adversaries, this increases the likelihood of "low intensity" conflicts which risk escalation to broader warfare. In the case of non-peer adversaries, it reduces the domestic blowback to wars of aggression. This effect can occur regardless of other ethical issues around the use of military AI such as the risk of civilian casualties, and does not require any superhuman AI capabilities. Further, the military value of AWS raises the specter of an AI-powered arms race and the misguided imposition of national security restrictions on AI research. Our goal in this paper is to raise awareness among the public and ML researchers on the near-future risks posed by full or near-full autonomy in military technology, and we provide regulatory suggestions to mitigate these risks. We call upon AI policy experts and the defense AI community in particular to embrace transparency and caution in their development and deployment of AWS to avoid the negative effects on global stability and AI research that we highlight here.

Recent works have shown that machine learning models improve at a predictable rate with the amount of training data, leading to scaling laws that describe the relationship between error and dataset size. These scaling laws can help determine a model's training dataset, but they take an aggregate view of the data by only considering the dataset's size. We consider a new perspective by investigating scaling behavior for the value of individual data points: we find that a data point's contribution to model's performance shrinks predictably with the size of the dataset in a log-linear manner. Interestingly, there is significant variability in the scaling exponent among different data points, indicating that certain points are more valuable in small datasets and other points are relatively more useful as a part of large datasets. We provide learning theory support for our scaling laws and we observe empirically that it holds across several model classes. We further propose a maximum likelihood estimator and an amortized estimator to efficiently learn the individualized scaling behaviors from a small number of noisy observations per data point. Using our efficient estimators, we provide insights into factors that influence the scaling behavior of different data points. Finally we demonstrate applications of the individualized scaling laws to data valuation and data subset selection.

The Rashomon Effect, coined by Leo Breiman, describes the phenomenon that there exist many equally good predictive models for the same dataset. This phenomenon happens for many real datasets and when it does, it sparks both magic and consternation, but mostly magic. In light of the Rashomon Effect, this perspective piece proposes reshaping the way we think about machine learning, particularly for tabular data problems in the nondeterministic (noisy) setting. We address how the Rashomon Effect impacts (1) the existence of simple-yet-accurate models, (2) flexibility to address user preferences, such as fairness and monotonicity, without losing performance, (3) uncertainty in predictions, fairness, and explanations, (4) reliable variable importance, (5) algorithm choice, specifically, providing advanced knowledge of which algorithms might be suitable for a given problem, and (6) public policy. We also discuss a theory of when the Rashomon Effect occurs and why. Our goal is to illustrate how the Rashomon Effect can have a massive impact on the use of machine learning for complex problems in society.

Despite the impressive performance of deep learning models across diverse tasks, their complexity poses challenges for interpretation. This challenge is particularly evident for audio signals, where conveying interpretations becomes inherently difficult. To address this issue, we introduce Listenable Maps for Audio Classifiers (L-MAC), a posthoc interpretation method that generates faithful and listenable interpretations. L-MAC utilizes a decoder on top of a pretrained classifier to generate binary masks that highlight relevant portions of the input audio. We train the decoder with a loss function that maximizes the confidence of the classifier decision on the masked-in portion of the audio while minimizing the probability of model output for the masked-out portion. Quantitative evaluations on both in-domain and out-of-domain data demonstrate that L-MAC consistently produces more faithful interpretations than several gradient and masking-based methodologies. Furthermore, a user study confirms that, on average, users prefer the interpretations generated by the proposed technique.

In recent years, work has gone into developing deep interpretable methods for image classification that clearly attributes a model's output to specific features of the data. One such of these methods is the Prototypical Part Network (ProtoPNet), which attempts to classify images based on meaningful parts of the input. While this architecture is able to produce visually interpretable classifications, it often learns to classify based on parts of the image that are not semantically meaningful. To address this problem, we propose the Reward Reweighing, Reselecting, and Retraining (R3) post-processing framework, which performs three additional corrective updates to a pretrained ProtoPNet in an offline and efficient manner. The first two steps involve learning a reward model based on collected human feedback and then aligning the prototypes with human preferences. The final step is retraining, which realigns the base features and the classifier layer of the original model with the updated prototypes. We find that our R3 framework consistently improves both the interpretability and the predictive accuracy of ProtoPNet and its variants.

Unsupervised representation learning has become an important ingredient of today's deep learning systems. However, only a few methods exist that explain a learned vector embedding in the sense of providing information about which parts of an input are the most important for its representation. These methods generate the explanation for a given input after the model has been evaluated and tend to produce either inaccurate explanations or are slow, which limits their practical use. To address these limitations, we introduce the Neural Explanation Masks (NEM) framework, which turns a fixed representation model into a self-explaining model by augmenting it with a masking network. This network provides occlusion-based explanations in parallel to computing the representations during inference. We present an instance of this framework, the NEM-U (NEM using U-net structure) architecture, which leverages similarities between segmentation and occlusion-based masks. Our experiments show that NEM-U generates explanations faster and with lower complexity compared to the current state-of-the-art while maintaining high accuracy as measured by locality.

There is an increasing conflict between business incentives to hide models and data as trade secrets, and the societal need for algorithmic transparency. For example, a rightsholder who currently wishes to know whether their copyrighted works have been used during training must convince the model provider to allow a third party to audit the model and data. Finding a mutually agreeable third party is difficult, and the associated costs often make this approach impractical. In this work, we show that it is possible to simultaneously allow model providers to keep their models and data secret while allowing other parties to trustlessly audit properties of the model and data. We do this by designing a protocol called ZkAudit in which model providers publish cryptographic commitments of datasets and model weights, alongside a zero-knowledge proof (ZKP) certifying that published commitments are derived from training the model. Model providers can then respond to audit requests by privately computing any function F of the dataset (or model) and releasing the output of F alongside another ZKP certifying the correct execution of F. To enable ZkAudit, we develop new methods of computing ZKPs for SGD on modern neural nets for recommender systems and image classification models capable of high accuracies on ImageNet. Empirically, we show it is possible to provide trustless audits of DNNs, including copyright, censorship, and counterfactual audits with little to no loss in accuracy.

Deep neural networks (DNNs) have achieved state-of-the-art performance across various applications. However, ensuring the reliability and trustworthiness of DNNs requires enhanced interpretability of model inputs and outputs. As an effective means of Explainable Artificial Intelligence (XAI) research, the interpretability of existing attribution algorithms varies depending on the choice of reference point, the quality of adversarial samples, or the applicability of gradient constraints in specific tasks. To thoroughly explore the attribution integration paths, in this paper, inspired by the iterative generation of high-quality samples in the diffusion model, we propose an Iterative Search Attribution (ISA) method. To enhance attribution accuracy, ISA distinguishes the importance of samples during gradient ascent and descent, while clipping the relatively unimportant features in the model. Specifically, we introduce a scale parameter during the iterative process to ensure the features in next iteration are always more significant than those in current iteration. Comprehensive experimental results show that our method has superior interpretability in image recognition tasks compared with state-of-the-art baselines. Our code is available at: https://github.com/LMBTough/ISA

New capabilities in foundation models are owed in large part to massive, widely-sourced, and under-documented training data collections. Existing practices in data collection have led to challenges in tracing authenticity, verifying consent, preserving privacy, addressing representation and bias, respecting copyright, and overall developing ethical and trustworthy foundation models. In response, regulation is emphasizing the need for training data transparency to understand foundation models’ limitations. Based on a large-scale analysis of the foundation model training data landscape and existing solutions, we identify the missing infrastructure to facilitate responsible foundation model development practices. We examine the current shortcomings of common tools for tracing data authenticity, consent, and documentation, and outline how policymakers, developers, and data creators can facilitate responsible foundation model development by adopting universal data provenance standards.

A large branch of explainable machine learning is grounded in cooperative game theory. However, research indicates that game-theoretic explanations may mislead or be hard to interpret. We argue that often there is a critical mismatch between what one wishes to explain (e.g. the output of a classifier) and what current methods such as SHAP explain (e.g. the scalar probability of a class). This paper addresses such gap for probabilistic models by generalising cooperative games and value operators. We introduce the distributional values, random variables that track changes in the model output (e.g. flipping of the predicted class) and derive their analytic expressions for games with Gaussian, Bernoulli and Categorical payoffs. We further establish several characterising properties, and show that our framework provides fine-grained and insightful explanations with case studies on vision and language models.

Detecting out-of-distribution (OOD) samples is essential when deploying machine learning models in open-world scenarios. Zero-shot OOD detection, requiring no training on in-distribution (ID) data, has been possible with the advent of vision-language models like CLIP. Existing methods build a text-based classifier with only closed-set labels. However, this largely restricts the inherent capability of CLIP to recognize samples from large and open label space. In this paper, we propose to tackle this constraint by leveraging the expert knowledge and reasoning capability of large language models (LLM) to Envision potential Outlier Exposure, termed EOE, without access to any actual OOD data. Owing to better adaptation to open-world scenarios, EOE can be generalized to different tasks, including far, near, and fine-grained OOD detection. Technically, we design (1) LLM prompts based on visual similarity to generate potential outlier class labels specialized for OOD detection, as well as (2) a new score function based on potential outlier penalty to distinguish hard OOD samples effectively. Empirically, EOE achieves state-of-the-art performance across different OOD tasks and can be effectively scaled to the ImageNet-1K dataset. The code is publicly available at: https://github.com/tmlr-group/EOE.

How does the internal computation of a machine learning model transform inputs into predictions? To tackle this question, we introduce a framework called component modeling for decomposing a model prediction in terms of its components---architectural "building blocks" such as convolution filters or attention heads. We focus on a special case of this framework, component attribution, where the goal is to estimate the counterfactual impact of individual components on a given prediction. We then present COAR, a scalable algorithm for estimating component attributions, and demonstrate its effectiveness across models, datasets and modalities. Finally, we show that COAR directly enables effective model editing. Our code is available at github.com/MadryLab/modelcomponents.

Sampling-based methods, e.g., Deep Ensembles and Bayesian Neural Nets have become promising approaches to improve the quality of uncertainty estimation and robust generalization. However, they suffer from a large model size and high latency at test time, which limits the scalability needed for low-resource devices and real-time applications. To resolve these computational issues, we propose Density-Softmax, a sampling-free deterministic framework via combining a density function built on a Lipschitz-constrained feature extractor with the softmax layer. Theoretically, we show that our model is the solution of minimax uncertainty risk and is distance-aware on feature space, thus reducing the over-confidence of the standard softmax under distribution shifts. Empirically, our method enjoys competitive results with state-of-the-art techniques in terms of uncertainty and robustness, while having a lower number of model parameters and a lower latency at test time.

Large Language Models are prone to biased predictions and hallucinations, underlining the paramount importance of understanding their model-internal reasoning process. However, achieving faithful attributions for the entirety of a black-box transformer model and maintaining computational efficiency is an unsolved challenge. By extending the Layer-wise Relevance Propagation attribution method to handle attention layers, we address these challenges effectively. While partial solutions exist, our method is the first to faithfully and holistically attribute not only input but also latent representations of transformer models with the computational efficiency similar to a single backward pass. Through extensive evaluations against existing methods on LLaMa 2, Mixtral 8x7b, Flan-T5 and vision transformer architectures, we demonstrate that our proposed approach surpasses alternative methods in terms of faithfulness and enables the understanding of latent representations, opening up the door for concept-based explanations. We provide an LRP library at https://github.com/rachtibat/LRP-eXplains-Transformers.

Although deep neural networks have achieved remarkable success, they often exhibit a significant deficiency in reliable uncertainty calibration. This paper focus on model calibratability, which assesses how amenable a model is to be well recalibrated post-hoc. We find that the widely used weight decay regularizer detrimentally affects model calibratability, subsequently leading to a decline in final calibration performance after post-hoc calibration. To identify the underlying causes leading to poor calibratability, we delve into the calibratability of intermediate features across the hidden layers. We observe a U-shaped trend in the calibratability of intermediate features from the bottom to the top layers, which indicates that over-compression of the top representation layers significantly hinders model calibratability. Based on the observations, this paper introduces a weak classifier hypothesis, i.e., given a weak classification head that has not been over-trained, the representation module can be better learned to produce more calibratable features. Consequently, we propose a progressively layer-peeled training (PLP) method to exploit this hypothesis, thereby enhancing model calibratability. Our comparative experiments show the effectiveness of our method, which improves model calibration and also yields competitive predictive performance.

Watermarking generative models consists of planting a statistical signal (watermark) in a model's output so that it can be later verified that the output was generated by the given model. A strong watermarking scheme satisfies the property that a computationally bounded attacker cannot erase the watermark without causing significant quality degradation. In this paper, we study the (im)possibility of strong watermarking schemes. We prove that, under well-specified and natural assumptions, strong watermarking is impossible to achieve. This holds even in the private detection algorithm setting, where the watermark insertion and detection algorithms share a secret key, unknown to the attacker. To prove this result, we introduce a generic efficient watermark attack; the attacker is not required to know the private key of the scheme or even which scheme is used. Our attack is based on two assumptions: (1) The attacker has access to a "quality oracle" that can evaluate whether a candidate output is a high-quality response to a prompt, and (2) The attacker has access to a "perturbation oracle" which can modify an output with a nontrivial probability of maintaining quality, and which induces an efficiently mixing random walk on high-quality outputs. We argue that both assumptions can be satisfied in practice by an attacker with weaker computational capabilities than the watermarked model itself, to which the attacker has only black-box access. Furthermore, our assumptions will likely only be easier to satisfy over time as models grow in capabilities and modalities. We demonstrate the feasibility of our attack by instantiating it to attack three existing watermarking schemes for large language models: Kirchenbauer et al. (2023), Kuditipudi et al. (2023), and Zhao et al. (2023), and include preliminary results on vision-language models. The same attack successfully removes the watermarks planted by all schemes, with only minor quality degradation.

In an effort to reduce the computational load of Transformers, research on linear attention has gained significant momentum. However, the improvement strategies for attention mechanisms typically necessitate extensive retraining, which is impractical for large language models with a vast array of parameters. In this paper, we present DiJiang, a novel Frequency Domain Kernelization approach that enables the transformation of a pre-trained vanilla Transformer into a linear complexity model with little training costs. By employing a weighted Quasi-Monte Carlo method for sampling, the proposed approach theoretically offers superior approximation efficiency. To further reduce the training computational complexity, our kernelization is based on Discrete Cosine Transform (DCT) operations. Extensive experiments demonstrate that the proposed method achieves comparable performance to the original Transformer, but with significantly reduced training costs and much faster inference speeds. Our DiJiang-7B achieves comparable performance with LLaMA2-7B on various benchmark while requires only about 1/50 training cost. Code is available at https://github.com/YuchuanTian/DiJiang.

Soft pseudo-labels, generated by the softmax predictions of the trained networks, offer a probabilistic rather than binary form, and have been shown to improve the performance of deep neural networks in supervised learning. Most previous methods adopt classification loss to train a classifier as the soft-pseudo-label generator and fail to fully exploit their potential due to the misalignment with the target of soft-pseudo-label generation, aimed at capturing the knowledge in the data rather than making definitive classifications. Nevertheless, manually designing an effective objective function for a soft-pseudo-label generator is challenging, primarily because datasets typically lack ground-truth soft labels, complicating the evaluation of the soft pseudo-label accuracy. To deal with this problem, we propose a novel framework that alternately trains the predictive model and the soft-pseudo-label generator guided by a meta-network-parameterized objective function. The parameters of the objective function are optimized based on the feedback from both the performance of the predictive model and the soft-pseudo-label generator in the learning task. Additionally, the framework offers versatility across different learning tasks by allowing direct modifications to the task loss. Experiments on the benchmark datasets validate the effectiveness of the proposed framework.

Due to the high cost of training DNN models, how to protect the intellectual property of DNN models, especially when the models are deployed to users' devices, is becoming an important topic. One practical solution is to use Trusted Execution Environments (TEEs) and researchers have proposed various model obfuscation solutions to make full use of the high-security guarantee of TEEs and the high performance of collocated GPUs. In this paper, we first identify a common vulnerability, namely the fragility of randomness, that is shared by existing TEE-based model obfuscation solutions. This vulnerability benefits model-stealing attacks and allows the adversary to recover about 97% of the secret model. To improve the security of TEE-shielded DNN models, we further propose a new model obfuscation approach GroupCover, which uses sufficient randomization and mutual covering obfuscation to protect model weights. Experimental results demonstrate that GroupCover can achieve a comparable security level as the upper-bound (black-box protection), which is remarkably over 3x compared with existing solutions. Besides, GroupCover introduces 19% overhead and negligible accuracy loss compared to model unprotected scheme.

Deep learning has advanced through the combination of large datasets and computational power, leading to the development of extensive pre-trained models like Vision Transformers (ViTs). However, these models often assume a one-size-fits-all utility, lacking the ability to initialize models with elastic scales tailored to the resource constraints of specific downstream tasks. To address these issues, we propose Probabilistic Expansion from LearnGene (PEG) for mixture sampling and elastic initialization of Vision Transformers. Specifically, PEG utilizes a probabilistic mixture approach to sample Multi-Head Self-Attention layers and Feed-Forward Networks from a large ancestry model into a more compact part termed as learngene. Theoretically, we demonstrate that these learngene can approximate the parameter distribution of the original ancestry model, thereby preserving its significant knowledge. Next, PEG expands the sampled learngene through non-linear mapping, enabling the initialization of descendant models with elastic scales to suit various resource constraints. Our extensive experiments demonstrate the effectiveness of PEG and outperforming traditional initialization strategies.

Gradient regularization (GR), which aims to penalize the gradient norm atop the loss function, has shown promising results in training modern over-parameterized deep neural networks. However, can we trust this powerful technique? This paper reveals that GR can cause performance degeneration in adaptive optimization scenarios, particularly with learning rate warmup. Our empirical and theoretical analyses suggest this is due to GR inducing instability and divergence in gradient statistics of adaptive optimizers at the initial training stage. Inspired by the warmup heuristic, we propose three GR warmup strategies, each relaxing the regularization effect to a certain extent during the warmup course to ensure the accurate and stable accumulation of gradients. With experiments on Vision Transformer family, we confirm the three GR warmup strategies can effectively circumvent these issues, thereby largely improving the model performance. Meanwhile, we note that scalable models tend to rely more on the GR warmup, where the performance can be improved by up to 3% on Cifar10 compared to baseline GR. Code is available at https://github.com/zhaoyang-0204/gnp.

We study how to characterize and predict the truthfulness of texts generated from large language models (LLMs), which serves as a crucial step in building trust between humans and LLMs. Although several approaches based on entropy or verbalized uncertainty have been proposed to calibrate model predictions, these methods are often intractable, sensitive to hyperparameters, and less reliable when applied in generative tasks with LLMs. In this paper, we suggest investigating internal activations and quantifying LLM's truthfulness using the local intrinsic dimension (LID) of model activations. Through experiments on four question answering (QA) datasets, we demonstrate the effectiveness of our proposed method. Additionally, we study intrinsic dimensions in LLMs and their relations with model layers, autoregressive language modeling, and the training of LLMs, revealing that intrinsic dimensions can be a powerful approach to understanding LLMs.

Recent advancements in open-domain text generation, driven by the power of large pre-trained language models (LLMs), have demonstrated remarkable performance. However, assessing these models' generation quality remains a challenge. In this paper, we introduce a novel method for evaluating open-domain text generation called Contrastive Distribution Methods (CDM). Leveraging the connection between increasing model parameters and enhanced LLM performance, CDM creates a mapping from the contrast of two probabilistic distributions -- one known to be superior to the other -- to quality measures. We investigate CDM for open-domain text generation evaluation under two paradigms: 1) Generative CDM, which harnesses the contrast of two language models' distributions to generate synthetic examples for training discriminator-based metrics; 2) Discriminative CDM, which directly uses distribution disparities between two language models for evaluation. Our experiments on coherence evaluation for multi-turn dialogue and commonsense evaluation for controllable generation demonstrate CDM's superior correlate with human judgment than existing automatic evaluation metrics, highlighting the strong performance and generalizability of our approach.

An effective approach for learning both safety constraints and control policies is Inverse Constrained Reinforcement Learning (ICRL). Previous ICRL algorithms commonly employ an online learning framework that permits unlimited sampling from an interactive environment. This setting, however, is infeasible in many realistic applications where data collection is dangerous and expensive. To address this challenge, we propose Inverse Constrained Superior Distribution Correction Estimation (ICSDICE) as an offline ICRL solver. ICSDICE extracts feasible constraints from superior distributions, thereby highlighting policies with expert-exceeding rewards maximization ability. To estimate these distributions, ICSDICE solves a regularized dual optimization problem for safe control by exploiting the observed reward signals and expert preferences. Striving for transferable constraints and unbiased estimations, ICSDICE actively encourages sparsity and incorporates a discounting effect within the learned and observed distributions. Empirical studies show that ICSDICE outperforms other baselines by accurately recovering the constraints and adapting to high-dimensional environments. The code is available at https://github.com/quangr/ICSDICE.

The ever-growing ecosystem of LLMs has posed a challenge in selecting the most appropriate pre-trained model to fine-tune amidst a sea of options. Given constrained resources, fine-tuning all models and making selections afterward is unrealistic. In this work, we formulate this resource-constrained selection task into predicting fine-tuning performance and illustrate its natural connection with Scaling Law. Unlike pre-training, we find that the fine-tuning scaling curve includes not just the well-known "power phase" but also the previously unobserved "pre-power phase". We also explain why existing Scaling Law fails to capture this phase transition phenomenon both theoretically and empirically. To address this, we introduce the concept of "pre-learned data size" into our Rectified Scaling Law, which overcomes theoretical limitations and fits experimental results much better. By leveraging our law, we propose a novel LLM selection algorithm that selects the near-optimal model with hundreds of times less resource consumption, while other methods may provide negatively correlated selection. The project page is available at rectified-scaling-law.github.io.

Finite-sum optimization has wide applications in machine learning, covering important problems such as support vector machines, regression, etc. In this paper, we initiate the study of solving finite-sum optimization problems by quantum computing. Specifically, let $f_1,\ldots,f_n:\mathbb{R}^d\to\mathbb{R}$ be $\ell$-smooth convex functions and $\psi:\mathbb{R}^d\to\mathbb{R}$ be a $\mu$-strongly convex proximal function. The goal is to find an $\epsilon$-optimal point for $F(\mathbf{x})=\frac{1}{n}\sum_{i=1}^n f_i(\mathbf{x})+\psi(\mathbf{x})$. We give a quantum algorithm with complexity $\tilde{O}\big(n+\sqrt{d}+\sqrt{\ell/\mu}\big(n^{1/3}d^{1/3}+n^{-2/3}d^{5/6}\big)\big)$, improving the classical tight bound $\tilde{\Theta}\big(n+\sqrt{n\ell/\mu}\big)$. We also prove a quantum lower bound $\tilde{\Omega}(n+n^{3/4}(\ell/\mu)^{1/4})$ when $d$ is large enough. Both our quantum upper and lower bounds can extend to the cases where $\psi$ is not necessarily strongly convex, or each $f_i$ is Lipschitz but not necessarily smooth. In addition, when $F$ is nonconvex, our quantum algorithm can find an $\epsilon$-critial point using $\tilde{O}(n+\ell(d^{1/3}n^{1/3}+\sqrt{d})/\epsilon^2)$ queries.

We present a new algorithm for imitation learning in infinite horizon linear MDPs dubbed ILARL which greatly improves the bound on the number of trajectories that the learner needs to sample from the environment. In particular, we remove exploration assumptions required in previous works and we improve the dependence on the desired accuracy $\epsilon$ from $\mathcal{O}(\epsilon^{-5})$ to $\mathcal{O} (\epsilon^{-4})$. Our result relies on a connection between imitation learning and online learning in MDPs with adversarial losses. For the latter setting, we present the first result for infinite horizon linear MDP which may be of independent interest. Moreover, we are able to provide a strengthen result for the finite horizon case where we achieve $\mathcal{O}(\epsilon^{-2})$. Numerical experiments with linear function approximation shows that ILARL outperforms other commonly used algorithms.

Evaluation of large language models (LLMs) has raised great concerns in the community due to the issue of data contamination. Existing work designed evaluation protocols using well-defined algorithms for specific tasks, which cannot be easily extended to diverse scenarios. Moreover, current evaluation benchmarks can only provide the overall benchmark results and cannot support a fine-grained and multifaceted analysis of LLMs' abilities. In this paper, we propose meta probing agents (MPA), a general dynamic evaluation protocol inspired by psychometrics to evaluate LLMs. MPA designs the probing and judging agents to automatically transform an original evaluation problem into a new one following psychometric theory on three basic cognitive abilities: language understanding, problem solving, and domain knowledge. These basic abilities are also dynamically configurable, allowing multifaceted analysis. We conducted extensive evaluations using MPA and found that most LLMs achieve poorer performance, indicating room for improvement. Our multifaceted analysis demonstrated the strong correlation between the basic abilities and an implicit Mattew effect on model size, i.e., larger models possess stronger correlations of the abilities. MPA can also be used as a data augmentation approach to enhance LLMs. Code is available at: https://github.com/microsoft/promptbench.

Both text and video data are abundant on the internet and support large-scale self-supervised learning through next token or frame prediction. However, they have not been equally leveraged: language models have had significant real-world impact, whereas video generation has remained largely limited to media entertainment. Yet video data captures important information about the physical world that is difficult to express in language. To address this gap, we discuss an under-appreciated opportunity to extend video generation to solve tasks in the real world. We observe how, akin to language, video can serve as a unified interface that can absorb internet knowledge and represent diverse tasks. Moreover, we demonstrate how, like language models, video generation can serve as planners, agents, compute engines, and environment simulators through techniques such as in-context learning, planning and reinforcement learning. We identify major impact opportunities in domains such as robotics, self-driving, and science, supported by recent work that demonstrates how such advanced capabilities in video generation are plausibly within reach. Lastly, we identify key challenges in video generation that mitigate progress. Addressing these challenges will enable video generation models to demonstrate unique value alongside language models in a wider array of AI applications.

The development of deep learning architectures is a resource-demanding process, due to a vast design space, long prototyping times, and high compute costs associated with at-scale model training and evaluation. We set out to simplify this process by grounding it in an end-to-end mechanistic architecture design (MAD) pipeline, encompassing small-scale capability unit tests predictive of scaling laws. Through a suite of synthetic token manipulation tasks such as compression and recall, designed to probe capabilities, we identify and test new hybrid architectures constructed from a variety of computational primitives. We experimentally validate the resulting architectures via an extensive compute-optimal and a new state-optimal scaling law analysis, training over 500 language models between 70M to 7B parameters. Surprisingly, we find MAD synthetics to correlate with compute-optimal perplexity, enabling accurate evaluation of new architectures via isolated proxy tasks. The new architectures found via MAD, based on simple ideas such as hybridization and sparsity, outperform state-of-the-art Transformer, convolutional, and recurrent architectures (Transformer++, Hyena, Mamba) in scaling, both at compute-optimal budgets and in overtrained regimes. Overall, these results provide evidence that performance on curated synthetic tasks can be predictive of scaling laws, and that an optimal architecture should leverage specialized layers via a hybrid topology.

Fine-tuning pretrained large models to downstream tasks is an important problem, which however suffers from huge memory overhead due to large-scale parameters. This work strives to reduce memory overhead in fine-tuning from perspectives of activation function and layer normalization. To this end, we propose the Approximate Backpropagation (Approx-BP) theory, which provides the theoretical feasibility of decoupling the forward and backward passes. We apply our Approx-BP theory to backpropagation training and derive memory-efficient alternatives of GELU and SiLU activation functions, which use derivative functions of ReLUs in the backward pass while keeping their forward pass unchanged. In addition, we introduce a Memory-Sharing Backpropagation strategy, which enables the activation memory to be shared by two adjacent layers, thereby removing activation memory usage redundancy. Our method neither induces extra computation nor reduces training efficiency. We conduct extensive experiments with pretrained vision and language models, and the results demonstrate that our proposal can reduce up to $\sim$$30\%$ of the peak memory usage. Our code is released at [github](https://github.com/yyyyychen/LowMemoryBP).

Sharpness-Aware Minimization (SAM), which performs gradient descent on adversarially perturbed weights, can improve generalization by identifying flatter minima. However, recent studies have shown that SAM may suffer from convergence instability and oscillate around saddle points, resulting in slow convergence and inferior performance. To address this problem, we propose the use of a lookahead mechanism to gather more information about the landscape by looking further ahead, and thus find a better trajectory to converge. By examining the nature of SAM, we simplify the extrapolation procedure, resulting in a more efficient algorithm. Theoretical results show that the proposed method converges to a stationary point and is less prone to saddle points. Experiments on standard benchmark datasets also verify that the proposed method outperforms the SOTAs, and converge more effectively to flat minima.

It is known that when the statistical models are singular, i.e., the Fisher information matrix at the true parameter is degenerate, the fixed step-size gradient descent algorithm takes polynomial number of steps in terms of the sample size $n$ to converge to a final statistical radius around the true parameter, which can be unsatisfactory for the practical application. To further improve that computational complexity, we consider utilizing the local curvature information for parameter estimation. Even though there is a rich literature in using the local curvature information for optimization, the statistical rate of these methods in statistical models, to the best of our knowledge, has not been studied rigorously. The major challenge of this problem is due to the non-convex nature of sample loss function. To shed light on these problems, we specifically study the normalized gradient descent (NormGD) algorithm, a variant of gradient descent algorithm whose step size is scaled by the maximum eigenvalue of the Hessian matrix of the empirical loss function, and deal with the aforementioned issue with a population-to-sample analysis. When the population loss function is homogeneous, the NormGD iterates reach a final statistical radius around the true parameter after a logarithmic number of iterations in terms of $n$. Therefore, for fixed dimension $d$, the NormGD algorithm achieves the optimal computational complexity $\mathcal{O}(n)$ to reach the final statistical radius, which is cheaper than the complexity $\mathcal{O}(n^{\tau})$ of the fixed step-size gradient descent algorithm for some $\tau > 1$.

Recent text and image foundation models are incredibly impressive, and these models are attracting an ever-increasing portion of research resources. In this position piece we aim to shift the ML research community's priorities ever so slightly to a different modality: tabular data. Tabular data is the dominant modality in many fields, yet it is given hardly any research attention and significantly lags behind in terms of scale and power. We believe the time is now to start developing tabular foundation models, or what we coin a Large Tabular Model (LTM). LTMs could revolutionise the way science and ML use tabular data: not as single datasets that are analyzed in a vacuum, but contextualized with respect to related datasets. The potential impact is far-reaching: from few-shot tabular models to automating data science; from out-of-distribution synthetic data to empowering multidisciplinary scientific discovery. We intend to excite reflections on the modalities we study, and convince some researchers to study Large Tabular Models.

Graph Neural Networks (GNNs) have demonstrated remarkable performance in graph classification tasks. However, ensuring the explainability of their predictions remains a challenge. To address this, graph rationalization methods have been introduced to generate concise subsets of the original graph, known as rationales, which serve to explain the predictions made by GNNs. Existing rationalizations often rely on shortcuts in data for prediction and rationale composition. In response, de-shortcut rationalization methods have been proposed, which commonly leverage counterfactual augmentation to enhance data diversity for mitigating the shortcut problem. Nevertheless, these methods have predominantly focused on centralized datasets and have not been extensively explored in the Federated Learning (FL) scenarios. To this end, in this paper, we propose a Federated Graph Rationalization (FedGR) with anti-shortcut augmentations to achieve self-explaining GNNs, which involves two data augmenters. These augmenters are employed to produce client-specific shortcut conflicted samples at each client, which contributes to mitigating the shortcut problem under the FL scenarios. Experiments on real-world benchmarks and synthetic datasets validate the effectiveness of FedGR under the FL scenarios.

We study the game modification problem, where a benevolent game designer or a malevolent adversary modifies the reward function of a zero-sum Markov game so that a target deterministic or stochastic policy profile becomes the unique Markov perfect Nash equilibrium and has a value within a target range, in a way that minimizes the modification cost. We characterize the set of policy profiles that can be installed as the unique equilibrium of a game and establish sufficient and necessary conditions for successful installation. We propose an efficient algorithm that solves a convex optimization problem with linear constraints and then performs random perturbation to obtain a modification plan with a near-optimal cost.

Research on the theoretical expressiveness of Graph Neural Networks (GNNs) has developed rapidly, and many methods have been proposed to enhance the expressiveness. However, most methods do not have a uniform expressiveness measure except for a few that strictly follow the $k$-dimensional Weisfeiler-Lehman ($k$-WL) test hierarchy, leading to difficulties in quantitatively comparing their expressiveness. Previous research has attempted to use datasets for measurement, but facing problems with difficulty (any model surpassing 1-WL has nearly 100% accuracy), granularity (models tend to be either 100% correct or near random guess), and scale (only several essentially different graphs involved). To address these limitations, we study the realized expressive power that a practical model instance can achieve using a novel expressiveness dataset, BREC, which poses greater difficulty (with up to 4-WL-indistinguishable graphs), finer granularity (enabling comparison of models between 1-WL and 3-WL), a larger scale (consisting of 800 1-WL-indistinguishable graphs that are non-isomorphic to each other). We synthetically test 23 models with higher-than-1-WL expressiveness on BREC. Our experiment gives the first thorough measurement of the realized expressiveness of those state-of-the-art beyond-1-WL GNN models and reveals the gap between theoretical and realized expressiveness. Dataset and evaluation codes are released at: https://github.com/GraphPKU/BREC.

Many methods for estimating conditional average treatment effects (CATEs) can be expressed as weighted pseudo-outcome regressions (PORs). Previous comparisons of POR techniques have paid careful attention to the choice of pseudo-outcome transformation. However, we argue that the dominant driver of performance is actually the choice of weights. For example, we point out that R-Learning implicitly performs a POR with inverse-variance weights (IVWs). In the CATE setting, IVWs mitigate the instability associated with inverse-propensity weights, and lead to convenient simplifications of bias terms. We demonstrate the superior performance of IVWs in simulations, and derive convergence rates for IVWs that are, to our knowledge, the fastest yet shown without assuming knowledge of the covariate distribution.

In this work, we address two main shortcomings of transformer architectures: input corruption and rank collapse in their output representation. We unveil self-attention as an autonomous state-space model that inherently promotes smoothness in its solutions, leading to lower-rank outputs and diminished representation capacity. Moreover, the steady-state solution of the model is sensitive to input perturbations. We incorporate a Proportional-Integral-Derivative (PID) closed-loop feedback control system with a reference point into the model to improve robustness and representation capacity. This integration aims to preserve high-frequency details while bolstering model stability, rendering it more noise-resilient. The resulting controlled state-space model is theoretically proven robust and adept at addressing the rank collapse. Motivated by this control framework, we derive a novel class of transformers, PID-controlled Transformer (PIDformer), aimed at improving robustness and mitigating the rank-collapse issue inherent in softmax transformers. We empirically evaluate the model for advantages and robustness against baseline transformers across various practical tasks, including object classification, image segmentation, and language modeling.

Decentralized bilevel optimization based machine learning techniques are achieving remarkable success in a wide variety of domains. However, the intensive exchange of information (involving nested-loops of consensus or communication iterations) in existing decentralized bilevel optimization algorithms leads to a great challenge to ensure rigorous differential privacy, which, however, is necessary to bring the benefits of machine learning to domains where involved data are sensitive. By proposing a new decentralized stochastic bilevel-optimization algorithm which avoids nested-loops of information-exchange iterations, we achieve, for the first time, both differential privacy and accurate convergence in decentralized bilevel optimization. This is significant since even for single-level decentralized optimization and learning, existing differential-privacy solutions have to sacrifice convergence accuracy for privacy. Besides characterizing the convergence rate under nonconvex/convex/strongly convex conditions, we also rigorously quantify the price of differential privacy in the convergence rate. Experimental results on machine learning models confirm the efficacy of our algorithm.

Lightweight image super-resolution (SR) methods have obtained promising results with moderate model complexity. These approaches primarily focus on a lightweight architecture design, but neglect to further reduce network redundancy. While some model compression techniques try to achieve more lightweight SR models with neural architecture search, knowledge distillation, or channel pruning, they typically require considerable extra computational resources or neglect to prune weights. To address these issues, we propose a flexible meta pruning (FMP) for lightweight image SR, where the network channels and weights are pruned simultaneously. Specifically, we control the network sparsity via channel vectors and weight indicators. We feed them into a hypernetwork, whose parameters act as meta-data for the parameters of the SR backbone. Consequently, for each network layer, we conduct structured pruning with channel vectors, which control the output and input channels. Besides, we conduct unstructured pruning with weight indicators to influence the sparsity of kernel weights, resulting in flexible pruning. During pruning, the sparsity of both channel vectors and weight indicators are regularized. We optimize the channel vectors and weight indicators with proximal gradient and SGD. We conduct extensive experiments to investigate critical factors in the flexible channel and weight pruning for image SR, demonstrating the superiority of our FMP when applied to baseline image SR architectures.

Recent advancements in Large Language Models (LLMs) have showcased remarkable capabilities across various tasks in different domains. However, the emergence of biases and the potential for generating harmful content in LLMs, particularly under malicious inputs, pose significant challenges. Current mitigation strategies, while effective, are not resilient under adversarial attacks. This paper introduces Resilient Guardrails for Large Language Models (RigorLLM), a novel framework designed to efficiently and effectively moderate harmful and unsafe inputs and outputs for LLMs. By employing a multi-faceted approach that includes energy-based training data augmentation through Langevin dynamics, optimizing a safe suffix for inputs via minimax optimization, and integrating a fusion-based model combining robust KNN with LLMs based on our data augmentation, RigorLLM offers a robust solution to harmful content moderation. Our experimental evaluations demonstrate that RigorLLM not only outperforms existing baselines like OpenAI API and Perspective API in detecting harmful content but also exhibits unparalleled resilience to jailbreaking attacks. The innovative use of constrained optimization and a fusion-based guardrail approach represents a significant step forward in developing more secure and reliable LLMs, setting a new standard for content moderation frameworks in the face of evolving digital threats.

Models trained on data composed of different groups or domains can suffer from severe performance degradation under distribution shifts. While recent methods have largely focused on optimizing the worst-group objective, this often comes at the expense of good performance on other groups. To address this problem, we introduce an optimization scheme to achieve good performance across groups and find a good solution for all without severely sacrificing performance on any of them. However, directly applying such optimization involves updating the parameters of the entire network, making it both computationally expensive and challenging. Thus, we introduce Controllable Prompt Tuning (CPT), which couples our approach with prompt-tuning techniques. On spurious correlation benchmarks, our procedures achieve state-of-the-art results across both transformer and non-transformer architectures, as well as unimodal and multimodal data, while requiring only $0.4\%$ tunable parameters.

Machine learning algorithms minimizing average risk are susceptible to distributional shifts. Distributionally Robust Optimization (DRO) addresses this issue by optimizing the worst-case risk within an uncertainty set. However, DRO suffers from over-pessimism, leading to low-confidence predictions, poor parameter estimations as well as poor generalization. In this work, we conduct a theoretical analysis of a probable root cause of over-pessimism: excessive focus on noisy samples. To alleviate the impact of noise, we incorporate data geometry into calibration terms in DRO, resulting in our novel Geometry-Calibrated DRO (GCDRO) for regression. We establish the connection between our risk objective and the Helmholtz free energy in statistical physics, and this free-energy-based risk can extend to standard DRO methods. Leveraging gradient flow in Wasserstein space, we develop an approximate minimax optimization algorithm with a bounded error ratio and elucidate how our approach mitigates noisy sample effects. Comprehensive experiments confirm GCDRO's superiority over conventional DRO methods.

On-device training is essential for user personalisation and privacy. With the pervasiveness of IoT devices and microcontroller units (MCUs), this task becomes more challenging due to the constrained memory and compute resources, and the limited availability of labelled user data. Nonetheless, prior works neglect the data scarcity issue, require excessively long training time ($\textit{e.g.}$ a few hours), or induce substantial accuracy loss ($\geq$10%). In this paper, we propose TinyTrain, an on-device training approach that drastically reduces training time by selectively updating parts of the model and explicitly coping with data scarcity. TinyTrain introduces a task-adaptive sparse-update method that $\textit{dynamically}$ selects the layer/channel to update based on a multi-objective criterion that jointly captures user data, the memory, and the compute capabilities of the target device, leading to high accuracy on unseen tasks with reduced computation and memory footprint. TinyTrain outperforms vanilla fine-tuning of the entire network by 3.6-5.0% in accuracy, while reducing the backward-pass memory and computation cost by up to 1,098$\times$ and 7.68$\times$, respectively. Targeting broadly used real-world edge devices, TinyTrain achieves 9.5$\times$ faster and 3.5$\times$ more energy-efficient training over status-quo approaches, and 2.23$\times$ smaller memory footprint than SOTA methods, while remaining within the 1 MB memory envelope of MCU-grade platforms.

State-of-the-art language models can exhibit reasoning refinement capabilities on math, science or coding tasks. However, recent work demonstrates that even the best models struggle to identify *when and where to refine* without access to external feedback. In this paper, we propose Stepwise ORMs (**SORMs**) which are trained, only on synthetic data, to approximate the expected future reward of the optimal policy or $V^{\star}$ as a form of Process-based reward modeling. Our experiments show that SORMs can more accurately detect incorrect reasoning steps compared to ORMs, thus enabling them to give precise step-level feedback to refinement models. We then train *global* refinement models, which take only the question and a draft solution as input and predict a corrected solution, and *local* refinement models which also take as input a critique indicating the location of the first reasoning error. We generate training data for both models synthetically by reusing data used to train the SORM. We find combining global and local refinements, using the ORM as a reranker, significantly outperforms either one individually, as well as a best of three sample baseline. With this strategy we can improve the accuracy of a LLaMA-2 13B model (already fine-tuned with RL) on GSM8K from 53% to 65% when greedily sampled.

Multiplier design---which aims to explore a large combinatorial design space to simultaneously optimize multiple conflicting objectives---is a fundamental problem in the integrated circuits industry. Although traditional approaches tackle the multi-objective multiplier optimization problem by manually designed heuristics, reinforcement learning (RL) offers a promising approach to discover high-speed and area-efficient multipliers. However, the existing RL-based methods struggle to find Pareto-optimal circuit designs for all possible preferences, i.e., weights over objectives, in a sample-efficient manner. To address this challenge, we propose a novel hierarchical adaptive (HAVE) multi-task reinforcement learning framework. The hierarchical framework consists of a meta-agent to generate diverse multiplier preferences, and an adaptive multi-task agent to collaboratively optimize multipliers conditioned on the dynamic preferences given by the meta-agent. To the best of our knowledge, HAVE is the first to well approximate Pareto-optimal circuit designs for the entire preference space with high sample efficiency. Experiments on multipliers across a wide range of input widths demonstrate that HAVE significantly Pareto-dominates state-of-the-art approaches, achieving up to 28% larger hypervolume. Moreover, experiments demonstrate that multipliers designed by HAVE can well generalize to large-scale computation-intensive circuits.

Large language models (LLMs) have been routinely used to solve various tasks using step-by-step reasoning. However, the structure of intermediate reasoning steps, or *thoughts*, is rigid and unidirectional, such as chains, trees, or acyclic-directed graphs. Consequently, the resulting inflexible and forward-only reasoning may not address challenging tasks and fail when the LLM frequently gives false responses, i.e., hallucinations. This paper proposes a new reasoning framework, called *Thought Rollback* (TR), allowing LLMs to adaptively build thought structure while maintaining effective reasoning toward problem-solving under hallucinations. The core mechanism of TR is *rolling back thoughts*, which allows LLMs to perform error analysis on thoughts, and thus roll back to any previously mistaken thought for revision. Subsequently, by including such trial-and-error in the prompt to guide the LLM, each rollback leads to one more reliable reasoning path. Therefore, starting with a simple prompt without human annotations, LLM with TR adaptively and gradually explores thoughts for a correct solution. Comprehensive experiments on mathematical problems and multi-task reasoning demonstrate the state-of-the-art performance of TR in terms of problem-solving rate and interaction cost. For instance, the solving rate of GPT-4 with TR outperforms the current best by $9\%$ on the MATH dataset. The source code is available under the folder *examples/ThoughtRollback* of https://github.com/iQua/llmpebase.

We study the problem of symbolic music generation (e.g., generating piano rolls), with a technical focus on non-differentiable rule guidance. Musical rules are often expressed in symbolic form on note characteristics, such as note density or chord progression, many of which are non-differentiable which pose a challenge when using them for guided diffusion. We propose Stochastic Control Guidance (SCG), a novel guidance method that only requires forward evaluation of rule functions that can work with pre-trained diffusion models in a plug-and-play way, thus achieving training-free guidance for non-differentiable rules for the first time. Additionally, we introduce a latent diffusion architecture for symbolic music generation with high time resolution, which can be composed with SCG in a plug-and-play fashion. Compared to standard strong baselines in symbolic music generation, this framework demonstrates marked advancements in music quality and rule-based controllability, outperforming current state-of-the-art generators in a variety of settings. For detailed demonstrations, code and model checkpoints, please visit our project website.

Cardinality sketches are popular data structures that enhance the efficiency of working with large data sets. The sketches are randomized representations of sets that are only of logarithmic size but can support set merges and approximate cardinality (i.e., distinct count) queries. When queries are not adaptive, that is, they do not depend on preceding query responses, the design provides strong guarantees of correctly answering a number of queries exponential in the sketch size $k$. In this work, we investigate the performance of cardinality sketches in adaptive settings and unveil inherent vulnerabilities. We design an attack against the ``standard'' estimators that constructs an adversarial input by post-processing responses to a set of simple non-adaptive queries of size linear in the sketch size $k$. Empirically, our attack used only $4k$ queries with the widely used HyperLogLog (HLL++) Flajolet et al., 2007; Heule et al., 2013) sketch. The simple attack technique suggests it can be effective with post-processed natural workloads. Finally and importantly, we demonstrate that the vulnerability is inherent as any estimator applied to known sketch structures can be attacked using a number of queries that is quadratic in $k$, matching a generic upper bound.

We aim to address Multi-Task Learning (MTL) with a large number of tasks by Multi-Task Grouping (MTG). Given $N$ tasks, we propose to **simultaneously identify the best task groups from $2^N$ candidates and train the model weights simultaneously in one-shot**, with **the high-order task-affinity fully exploited**. This is distinct from the pioneering methods which sequentially identify the groups and train the model weights, where the group identification often relies on heuristics. As a result, our method not only improves the training efficiency, but also mitigates the objective bias introduced by the sequential procedures that potentially leads to a suboptimal solution. Specifically, **we formulate MTG as a fully differentiable pruning problem on an adaptive network architecture determined by an unknown Categorical distribution**. To categorize $N$ tasks into $K$ groups (represented by $K$ encoder branches), we initially set up $KN$ task heads, where each branch connects to all $N$ task heads to exploit the high-order task-affinity. Then, we gradually prune the $KN$ heads down to $N$ by learning a relaxed differentiable Categorical distribution, ensuring that each task is exclusively and uniquely categorized into only one branch. Extensive experiments on CelebA and Taskonomy datasets with detailed ablations show the promising performance and efficiency of our method. The codes are available at https://github.com/ethanygao/DMTG.

Conformal prediction is a valuable tool for quantifying predictive uncertainty of machine learning models. However, its applicability relies on the assumption of data exchangeability, a condition which is often not met in real-world scenarios. In this paper, we consider the problem of adaptive conformal inference without any assumptions about the data generating process. Existing approaches for adaptive conformal inference are based on optimizing the pinball loss using variants of online gradient descent. A notable shortcoming of such approaches is in their explicit dependence on and sensitivity to the choice of the learning rates. In this paper, we propose a different approach for adaptive conformal inference that leverages parameter-free online convex optimization techniques. We prove that our method controls long-term miscoverage frequency at a nominal level and demonstrate its convincing empirical performance without any need of performing cumbersome parameter tuning.

This paper enhances image-GPT (iGPT), one of the pioneering works that introduce autoregressive pretraining to predict the next pixels for visual representation learning. Two simple yet essential changes are made. First, we shift the prediction target from raw pixels to semantic tokens, enabling a higher-level understanding of visual content. Second, we supplement the autoregressive modeling by instructing the model to predict not only the next tokens but also the visible tokens. This pipeline is particularly effective when semantic tokens are encoded by discriminatively trained models, such as CLIP. We introduce this novel approach as D-iGPT. Extensive experiments showcase that D-iGPT excels as a strong learner of visual representations: A notable achievement is its compelling performance on the ImageNet-1K dataset --- by training on publicly available datasets, D-iGPT unprecedentedly achieves 90.0% top-1 accuracy with a vanilla ViT-H. Additionally, D-iGPT shows strong generalization on the downstream task. Code is available at https://github.com/OliverRensu/D-iGPT.

Catastrophic forgetting remains a core challenge in continual learning (CL), where the models struggle to retain previous knowledge when learning new tasks. While existing replay-based CL methods have been proposed to tackle this challenge by utilizing a memory buffer to store data from previous tasks, they generally overlook the interdependence between previously learned tasks and fail to encapsulate the optimally integrated knowledge in previous tasks, leading to sub-optimal performance of the previous tasks. Against this issue, we first reformulate replay-based CL methods as a unified hierarchical gradient aggregation framework. We then incorporate the Pareto optimization to capture the interrelationship among previously learned tasks and design a Pareto-Optimized CL algorithm (POCL), which effectively enhances the overall performance of past tasks while ensuring the performance of the current task. Comprehensive empirical results demonstrate that the proposed POCL outperforms current state-of-the-art CL methods across multiple datasets and different settings.

In many interactive decision-making problems, there is contextual side information that remains fixed within the course of an interaction. This problem has been studied quite extensively under the assumption the context is fully observed, as well as in the opposing limit when the context is unobserved, a special type of POMDP also referred to as a Latent MDP (LMDP). In this work, we consider a class of decision problems that interpolates between the settings, namely, between the case the context is fully observed, and the case the context is unobserved. We refer to this class of decision problems as *LMDPs with prospective side information*. In such an environment an agent receives additional, weakly revealing, information on the latent context at the beginning of each episode. We show that, surprisingly, this problem is not captured by contemporary POMDP settings and is not solved by RL algorithms designed for partially observed environments. We then establish that any sample efficient algorithm must suffer at least $\Omega(K^{2/3})$-regret, as opposed to standard $\Omega(\sqrt{K})$ lower bounds. We design an algorithm with a matching upper bound that depends only polynomially on the problem parameters. This establishes exponential improvement in the sample complexity relative to the existing LMDP lower bound, when prospective information is not given in prior work.

Cross-Domain Recommendation (CDR) have become increasingly appealing by leveraging useful information to tackle the data sparsity problem across domains. Most of latest CDR models assume that domain-shareable user-item information (e.g., rating and review on overlapped users or items) are accessible across domains. However, these assumptions become impractical due to the strict data privacy protection policy. In this paper, we propose Reducing Item Discrepancy (RidCDR) model on solving Privacy-Preserving Cross-Domain Recommendation (PPCDR) problem. Specifically, we aim to enhance the model performance on both source and target domains without overlapped users and items while protecting the data privacy. We innovatively propose private-robust embedding alignment module in RidCDR for knowledge sharing across domains while avoiding negative transfer privately. Our empirical study on Amazon and Douban datasets demonstrates that RidCDR significantly outperforms the state-of-the-art models under the PPCDR without overlapped users and items.

Data-parallel SGD is the de facto algorithm for distributed optimization, especially for large scale machine learning. Despite its merits, communication bottleneck is one of its persistent issues. Most compression schemes to alleviate this either assume noiseless communication links, or fail to achieve good performance on practical tasks. In this paper, we close this gap and introduce LASER: LineAr CompreSsion in WirEless DistRibuted Optimization. LASER capitalizes on the inherent low-rank structure of gradients and transmits them efficiently over the noisy channels. Whilst enjoying theoretical guarantees similar to those of the classical SGD, LASER shows consistent gains over baselines on a variety of practical benchmarks. In particular, it outperforms the state-of-the-art compression schemes on challenging computer vision and GPT language modeling tasks. On the latter, we obtain 50-64% improvement in perplexity over our baselines for noisy channels.

We introduce a new approach for applying sampling-based sketches to two and three mode tensors. We illustrate our technique to construct sketches for the classical problems of $\ell_0$ sampling and producing $\ell_1$ embeddings. In both settings we achieve sketches that can be applied to a rank one tensor in $(\mathbb{R}^d)^{\otimes q}$ (for $q=2,3$) in time scaling with $d$ rather than $d^2$ or $d^3$. Our main idea is a particular sampling construction based on fast convolution which allows us to quickly compute sums over sufficiently random subsets of tensor entries.

As a more challenging domain adaptation setting, universal domain adaptation (UniDA) introduces category shift on top of domain shift, which needs to identify unknown category in the target domain and avoid misclassifying target samples into source private categories. To this end, we propose a novel UniDA approach named Batch Singular value Polarization and Weighted Semantic Augmentation (BSP-WSA). Specifically, we adopt an adversarial classifier to identify the target unknown category and align feature distributions between the two domains. Then, we propose to perform SVD on the classifier's outputs to maximize larger singular values while minimizing those smaller ones, which could prevent target samples from being wrongly assigned to source private classes. To better bridge the domain gap, we propose a weighted semantic augmentation approach for UniDA to generate data on common categories between the two domains. Extensive experiments on three benchmarks demonstrate that BSP-WSA could outperform existing state-of-the-art UniDA approaches.

Diffusion models are a remarkably effective way of learning and sampling from a distribution $p(x)$. In posterior sampling, one is also given a measurement model $p(y \mid x)$ and a measurement $y$, and would like to sample from $p(x \mid y)$. Posterior sampling is useful for tasks such as inpainting, super-resolution, and MRI reconstruction, so a number of recent works have given algorithms to heuristically approximate it; but none are known to converge to the correct distribution in polynomial time. In this paper we show that posterior sampling is *computationally intractable*: under the most basic assumption in cryptography---that one-way functions exist---there are instances for which *every* algorithm takes superpolynomial time, even though *unconditional* sampling is provably fast. We also show that the exponential-time rejection sampling algorithm is essentially optimal under the stronger plausible assumption that there are one-way functions that take exponential time to invert.

Masked face recognition is important for social good but challenged by diverse occlusions that cause insufficient or inaccurate representations. In this work, we propose a unified deep network to learn generative-to-discriminative representations for facilitating masked face recognition. To this end, we split the network into three modules and learn them on synthetic masked faces in a greedy module-wise pretraining manner. First, we leverage a generative encoder pretrained for face inpainting and finetune it to represent masked faces into category-aware descriptors. Attribute to the generative encoder's ability in recovering context information, the resulting descriptors can provide occlusion-robust representations for masked faces, mitigating the effect of diverse masks. Then, we incorporate a multi-layer convolutional network as a discriminative reformer and learn it to convert the category-aware descriptors into identity-aware vectors, where the learning is effectively supervised by distilling relation knowledge from off-the-shelf face recognition model. In this way, the discriminative reformer together with the generative encoder serves as the pretrained backbone, providing general and discriminative representations towards masked faces. Finally, we cascade one fully-connected layer following by one softmax layer into a feature classifier and finetune it to identify the reformed identity-aware vectors. Extensive experiments on synthetic and realistic datasets demonstrate the effectiveness of our approach in recognizing masked faces.

Recently, the question of adversarially robust streaming, where the stream is allowed to depend on the randomness of the streaming algorithm, has gained a lot of attention. In this work, we consider a strong white-box adversarial model (Ajtai et al. PODS 2022), in which the adversary has access to all past random coins and the parameters used by the streaming algorithm. We focus on the sparse recovery problem and extend our result to other tasks such as distinct element estimation and low-rank approximation of matrices and tensors. The main drawback of previous work is that it requires a random oracle, which is especially problematic in the streaming model since the amount of randomness is counted in the space complexity of a streaming algorithm. Also, the previous work suffers from large update time. We construct a near-optimal solution for the sparse recovery problem in white-box adversarial streams, based on the subexponentially secure Learning with Errors assumption. Importantly, our solution does not require a random oracle and has a polylogarithmic per item processing time. We also give results in a related white-box adversarially robust distributed model. Our constructions are based on homomorphic encryption schemes satisfying very mild structural properties that are currently satisfied by most known schemes.

Agents built with large language models (LLMs) have shown great potential across a wide range of domains. However, in complex decision-making tasks, pure LLM-based agents tend to exhibit intrinsic bias in their choice of actions, which is inherited from the model's training data and results in suboptimal performance. To develop strategic language agents, i.e., agents that generate flexible language actions and possess strong decision-making abilities, we propose a novel framework that powers LLM-based agents with reinforcement learning (RL). We consider Werewolf, a popular social deduction game, as a challenging testbed that emphasizes versatile communication and strategic gameplay. To mitigate the intrinsic bias in language actions, our agents use an LLM to perform deductive reasoning and generate a diverse set of action candidates. Then an RL policy trained to optimize the decision-making ability chooses an action from the candidates to play in the game. Extensive experiments show that our agents overcome the intrinsic bias and outperform existing LLM-based agents in the Werewolf game. We also conduct human-agent experiments and find that our agents achieve human-level performance and demonstrate strong strategic play.

In this work, we study the issue of reward hacking on the response length, a challenge emerging in Reinforcement Learning from Human Feedback (RLHF) on LLMs. A well-formatted, verbose but less helpful response from the LLMs can often deceive LLMs or even human evaluators and achieve high scores. The same issue also holds for some reward models in RL. To address the challenges in both training and evaluation, we establish a more reliable evaluation protocol for comparing different training configurations, which inspects the trade-off between LLM evaluation score and response length obtained by varying training hyperparameters. Based on this evaluation, we conduct large-scale studies, where the results shed insights into the efficacy of hyperparameters and tricks used in RL on mitigating length bias. We further propose to improve the reward model by jointly training two linear heads to predict the preference, one trained to correlate with length and the other trained to decorrelate with length and therefore focusing more on the actual content. We then discard the length head in RL to ignore the spurious length reward. Experiments demonstrate that our approach eliminates the reward correlation with length, and improves the obtained policy by a significant margin.

Multimodal fusion is crucial in joint decision-making systems for rendering holistic judgments. Since multimodal data changes in open environments, dynamic fusion has emerged and achieved remarkable progress in numerous applications. However, most existing dynamic multimodal fusion methods lack theoretical guarantees and easily fall into suboptimal problems, yielding unreliability and instability. To address this issue, we propose a Predictive Dynamic Fusion (PDF) framework for multimodal learning. We proceed to reveal the multimodal fusion from a generalization perspective and theoretically derive the predictable Collaborative Belief (Co-Belief) with Mono- and Holo-Confidence, which provably reduces the upper bound of generalization error. Accordingly, we further propose a relative calibration strategy to calibrate the predicted Co-Belief for potential uncertainty. Extensive experiments on multiple benchmarks confirm our superiority. Our code is available at https://github.com/Yinan-Xia/PDF.

Diffusion models have achieved remarkable success in generating high-quality images. Recently, the open-source models represented by Stable Diffusion (SD) are thriving and are accessible for customization, giving rise to a vibrant community of creators and enthusiasts. However, the widespread availability of customized SD models has led to copyright concerns, like unauthorized model distribution and unconsented commercial use. To address it, recent works aim to let SD models output watermarked content for post-hoc forensics. Unfortunately, none of them can achieve the challenging white-box protection, wherein the malicious user can easily remove or replace the watermarking module to fail the subsequent verification. For this, we propose AquaLoRA as the first implementation under this scenario. Briefly, we merge watermark information into the U-Net of Stable Diffusion Models via a watermark LowRank Adaptation (LoRA) module in a two-stage manner. For watermark LoRA module, we devise a scaling matrix to achieve flexible message updates without retraining. To guarantee fidelity, we design Prior Preserving Fine-Tuning (PPFT) to ensure watermark learning with minimal impacts on model distribution, validated by proofs. Finally, we conduct extensive experiments and ablation studies to verify our design. Our code is available at github.com/Georgefwt/AquaLoRA.

Bayesian flow networks (BFNs) iteratively refine the parameters, instead of the samples in diffusion models (DMs), of distributions at various noise levels through Bayesian inference. Owing to its differentiable nature, BFNs are promising in modeling both continuous and discrete data, while simultaneously maintaining fast sampling capabilities. This paper aims to understand and enhance BFNs by connecting them with DMs through stochastic differential equations (SDEs). We identify the linear SDEs corresponding to the noise-addition processes in BFNs, demonstrate that BFN's regression losses are aligned with denoise score matching, and validate the sampler in BFN as a first-order solver for the respective reverse-time SDE. Based on these findings and existing recipes of fast sampling in DMs, we propose specialized solvers for BFNs that markedly surpass the original BFN sampler in terms of sample quality with a limited number of function evaluations (e.g., 10) on both image and text datasets. Notably, our best sampler achieves an increase in speed of $5\sim20$ times for free.

Jamming requires coordination, anticipation, and collaborative creativity between musicians. Current generative models of music produce expressive output but are not able to generate in an online manner, meaning simultaneously with other musicians (human or otherwise). We propose ReaLchords, an online generative model for improvising chord accompaniment to user melody. We start with an online model pretrained by maximum likelihood, and use reinforcement learning to finetune the model for online use. The finetuning objective leverages both a novel reward model that provides feedback on both harmonic and temporal coherency between melody and chord, and a divergence term that implements a novel type of distillation from a teacher model that can see the future melody. Through quantitative experiments and listening tests, we demonstrate that the resulting model adapts well to unfamiliar input and produce fitting accompaniment. ReaLchords opens the door to live jamming, as well as simultaneous co-creation in other modalities.

Directed evolution, a cornerstone of protein optimization, is to harness natural mutational processes to enhance protein functionality. Existing Machine Learning-assisted Directed Evolution (MLDE) methodologies typically rely on data-driven strategies and often overlook the profound domain knowledge in biochemical fields. In this paper, we introduce a novel Knowledge-aware Reinforced Language Model (KnowRLM) for MLDE. An Amino Acid Knowledge Graph (AAKG) is constructed to represent the intricate biochemical relationships among amino acids. We further propose a Protein Language Model (PLM)-based policy network that iteratively samples mutants through preferential random walks on the AAKG using a dynamic sliding window mechanism. The novel mutants are actively sampled to fine-tune a fitness predictor as the reward model, providing feedback to the knowledge-aware policy. Finally, we optimize the whole system in an active learning approach that mimics biological settings in practice.KnowRLM stands out for its ability to utilize contextual amino acid information from knowledge graphs, thus attaining advantages from both statistical patterns of protein sequences and biochemical properties of amino acids.Extensive experiments demonstrate the superior performance of KnowRLM in more efficiently identifying high-fitness mutants compared to existing methods.

In the context of proxy modeling for process systems, traditional data-driven deep learning approaches frequently encounter significant challenges, such as substantial training costs induced by large amounts of data, and limited generalization capabilities. As a promising alternative, physics-aware models incorporate partial physics knowledge to ameliorate these challenges. Although demonstrating efficacy, they fall short in terms of exploration depth and universality. To address these shortcomings, we introduce a physics-aware proxy model (PAPM) that fully incorporates partial prior physics of process systems, which includes multiple input conditions and the general form of conservation relations, resulting in better out-of-sample generalization. Additionally, PAPM contains a holistic temporal-spatial stepping module for flexible adaptation across various process systems. Through systematic comparisons with state-of-the-art pure data-driven and physics-aware models across five two-dimensional benchmarks in nine generalization tasks, PAPM notably achieves an average performance improvement of 6.7%, while requiring fewer FLOPs, and just 1% of the parameters compared to the prior leading method.

The core of clustering lies in incorporating prior knowledge to construct supervision signals. From classic k-means based on data compactness to recent contrastive clustering guided by self-supervision, the evolution of clustering methods intrinsically corresponds to the progression of supervision signals. At present, substantial efforts have been devoted to mining internal supervision signals from data. Nevertheless, the abundant external knowledge such as semantic descriptions, which naturally conduces to clustering, is regrettably overlooked. In this work, we propose leveraging external knowledge as a new supervision signal to guide clustering. To implement and validate our idea, we design an externally guided clustering method (Text-Aided Clustering, TAC), which leverages the textual semantics of WordNet to facilitate image clustering. Specifically, TAC first selects and retrieves WordNet nouns that best distinguish images to enhance the feature discriminability. Then, TAC collaborates text and image modalities by mutually distilling cross-modal neighborhood information. Experiments demonstrate that TAC achieves state-of-the-art performance on five widely used and three more challenging image clustering benchmarks, including the full ImageNet-1K dataset. The code can be accessed at https://github.com/XLearning-SCU/2024-ICML-TAC.

Diffusion planners have shown promise in handling long-horizon and sparse-reward tasks due to the non-autoregressive plan generation. However, their inherent stochastic risk of generating infeasible trajectories presents significant challenges to their reliability and stability. We introduce a novel approach, the Trajectory Aggregation Tree (TAT), to address this issue in diffusion planners. Compared to prior methods that rely solely on raw trajectory predictions, TAT aggregates information from both historical and current trajectories, forming a dynamic tree-like structure. Each trajectory is conceptualized as a branch and individual states as nodes. As the structure evolves with the integration of new trajectories, unreliable states are marginalized, and the most impactful nodes are prioritized for decision-making. TAT can be deployed without modifying the original training and sampling pipelines of diffusion planners, making it a training-free, ready-to-deploy solution. We provide both theoretical analysis and empirical evidence to support TAT's effectiveness. Our results highlight its remarkable ability to resist the risk from unreliable trajectories, guarantee the performance boosting of diffusion planners in 100% of tasks, and exhibit an appreciable tolerance margin for sample quality, thereby enabling planning with a more than $3\times$ acceleration.

Machine learning models are susceptible to membership inference attacks (MIAs), which aim to infer whether a sample is in the training set. Existing work utilizes gradient ascent to enlarge the loss variance of training data, alleviating the privacy risk. However, optimizing toward a reverse direction may cause the model parameters to oscillate near local minima, leading to instability and suboptimal performance. In this work, we propose a novel method -- Convex Concave Loss (CCL), which enables a high variance of training loss distribution by gradient descent. Our method is motivated by the theoretical analysis that convex losses tend to decrease the loss variance during training. Thus, our key idea behind CCL is to reduce the convexity of loss functions with a concave term. Trained with CCL, neural networks produce losses with high variance for training data, reinforcing the defense against MIAs. Extensive experiments demonstrate the superiority of CCL, achieving a state-of-the-art balance in the privacy-utility trade-off.

Equivariant Graph Neural Networks (GNNs) have made remarkable success in a variety of scientific applications. However, existing equivariant GNNs encounter the efficiency issue for large geometric graphs and perform poorly if the input is reduced to sparse local graph for speed acceleration. In this paper, we propose FastEGNN, an enhanced model of equivariant GNNs on large geometric graphs. The central idea is leveraging a small ordered set of virtual nodes to approximate the large unordered graph of real nodes. In particular, we distinguish the message passing and aggregation for different virtual node to encourage the mutual distinctiveness, and minimize the Maximum Mean Discrepancy (MMD) between virtual and real coordinates to realize the global distributedness. FastEGNN meets all necessary E(3) symmetries, with certain universal expressivity assurance as well. Our experiments on N-body systems (100 nodes), proteins (800 nodes) and water-3D (8000 nodes), demonstrate that FastEGNN achieves a promising balance between accuracy and efficiency, and outperforms EGNN in accuracy even after dropping all edges in real systems like proteins and water-3D.

GEneral Matrix Multiply (GEMM) is a central operation in deep learning and corresponds to a large chunk of the compute footprint. Therefore, improving its efficiency is an active topic of research. A popular strategy is the use of low bit-width integers to approximate the original matrix entries. This allows efficiency gains, but often requires sophisticated techniques to control the rounding error. In this work, we first verify that when the low bit-width restriction is removed, for a variety of Transformer-based models, integers are, in fact, sufficient for all GEMMs need -- for both training and inference stages, and achieve parity (with floating point). No sophisticated techniques are needed. We find that while a large majority of entries in matrices (encountered in such models) can be easily represented by low bit-width integers, the existence of a few heavy hitter entries make it difficult to achieve efficiency gains via the exclusive use of low bit-width GEMMs alone. To address this issue, we develop a simple algorithm, Integer Matrix Unpacking (IM-Unpack), to unpack a matrix with large integer entries into a larger matrix whose entries all lie within the representable range of arbitrarily low bit-width integers. This allows equivalence with the original GEMM, i.e., the exact result can be obtained using purely low bit-width integer GEMMs. This comes at the cost of additional operations -- we show that for many popular models, this overhead is quite small. Code is available at https://github.com/vsingh-group/im-unpack.

Low-Rank Adaptation (LoRA) emerges as a popular parameter-efficient fine-tuning (PEFT) method, which proposes to freeze pretrained model weights and update an additive low-rank trainable matrix. In this work, we study the enhancement of LoRA training by introducing an $r\times r$ preconditioner in each gradient step where $r$ is the LoRA rank. We theoretically verify that the proposed preconditioner stabilizes feature learning with LoRA under infinite-width NN setting. Empirically, the implementation of this new preconditioner requires a small change to existing optimizer code and creates virtually minuscule storage and runtime overhead. Our experimental results with both large language models and text-to-image diffusion models show that with this new preconditioner, the convergence and reliability of SGD and AdamW can be significantly enhanced. Moreover, the training process becomes much more robust to hyperparameter choices such as learning rate. The new preconditioner can be derived from a novel Riemannian metric in low-rank matrix field.

We introduce iterative reasoning through energy diffusion (IRED), a novel framework for learning to reason for a variety of tasks by formulating reasoning and decision-making problems with energy-based optimization. IRED learns energy functions to represent the constraints between input conditions and desired outputs. After training, IRED adapts the number of optimization steps during inference based on problem difficulty, enabling it to solve problems outside its training distribution --- such as more complex Sudoku puzzles, matrix completion with large value magnitudes, and path finding in larger graphs. Key to our method’s success is two novel techniques: learning a sequence of annealed energy landscapes for easier inference and a combination of score function and energy landscape supervision for faster and more stable training. Our experiments show that IRED outperforms existing methods in continuous-space reasoning, discrete-space reasoning, and planning tasks, particularly in more challenging scenarios.

Time series pre-training has recently garnered wide attention for its potential to reduce labeling expenses and benefit various downstream tasks. Prior methods are mainly based on pre-training techniques well-acknowledged in vision or language, such as masked modeling and contrastive learning. However, randomly masking time series or calculating series-wise similarity will distort or neglect inherent temporal correlations crucial in time series data. To emphasize temporal correlation modeling, this paper proposes TimeSiam as a simple but effective self-supervised pre-training framework for Time series based on Siamese networks. Concretely, TimeSiam pre-trains Siamese encoders to capture intrinsic temporal correlations between randomly sampled past and current subseries. With a simple data augmentation method (e.g. masking), TimeSiam can benefit from diverse augmented subseries and learn internal time-dependent representations through a past-to-current reconstruction. Moreover, learnable lineage embeddings are also introduced to distinguish temporal distance between sampled series and further foster the learning of diverse temporal correlations. TimeSiam consistently outperforms extensive advanced pre-training baselines, demonstrating superior forecasting and classification capabilities across 13 standard benchmarks in both intra- and cross-domain scenarios.

Recent works show that reducing the number of layers in a convolutional neural network can enhance efficiency while maintaining the performance of the network. Existing depth compression methods remove redundant non-linear activation functions and merge the consecutive convolution layers into a single layer. However, these methods suffer from a critical drawback; the kernel size of the merged layers becomes larger, significantly undermining the latency reduction gained from reducing the depth of the network. We show that this problem can be addressed by jointly pruning convolution layers and activation functions. To this end, we propose LayerMerge, a novel depth compression method that selects which activation layers and convolution layers to remove, to achieve a desired inference speed-up while minimizing performance loss. Since the corresponding selection problem involves an exponential search space, we formulate a novel surrogate optimization problem and efficiently solve it via dynamic programming. Empirical results demonstrate that our method consistently outperforms existing depth compression and layer pruning methods on various network architectures, both on image classification and generation tasks. We release the code at https://github.com/snu-mllab/LayerMerge.

Multimodal alignment between language and vision is the fundamental topic in current vision-language model research. Contrastive Captioners (CoCa), as a representative method, integrates Contrastive Language-Image Pretraining (CLIP) and Image Caption (IC) into a unified framework, resulting in impressive results. CLIP imposes a bidirectional constraints on global representations of entire images and sentences. Although IC conducts an unidirectional image-to-text generation on local representation, it lacks any constraint on local text-to-image reconstruction, which limits the ability to understand images at a fine-grained level when aligned with texts. To achieve multimodal alignment from both global and local perspectives, this paper proposes Symmetrizing Contrastive Captioners (SyCoCa), which introduces bidirectional interactions on images and texts across the global and local representation levels. Specifically, we expand a Text-Guided Masked Image Modeling (TG-MIM) head based on ITC and IC heads. The improved SyCoCa further leverages textual cues to reconstruct contextual images and visual cues to predict textual contents. When implementing bidirectional local interactions, the local contents of images tend to be cluttered or unrelated to their textual descriptions. Thus, we employ an attentive masking strategy to select effective image patches for interaction. Extensive experiments on five vision-language tasks, including image-text retrieval, image-captioning, visual question answering, and zero-shot/finetuned image classification, validate the effectiveness of our proposed method.

Topological deep learning (TDL) is a rapidly evolving field that uses topological features to understand and design deep learning models. This paper posits that TDL is the new frontier for relational learning. TDL may complement graph representation learning and geometric deep learning by incorporating topological concepts, and can thus provide a natural choice for various machine learning settings. To this end, this paper discusses open problems in TDL, ranging from practical benefits to theoretical foundations. For each problem, it outlines potential solutions and future research opportunities. At the same time, this paper serves as an invitation to the scientific community to actively participate in TDL research to unlock the potential of this emerging field.

We argue that representations in AI models, particularly deep networks, are converging. First, we survey many examples of convergence in the literature: over time and across multiple domains, the ways by which different neural networks represent data are becoming more aligned. Next, we demonstrate convergence across data modalities: as vision models and language models get larger, they measure distance between datapoints in a more and more alike way. We hypothesize that this convergence is driving toward a shared statistical model of reality, akin to Plato's concept of an ideal reality. We term such a representation the platonic representation and discuss several possible selective pressures toward it. Finally, we discuss the implications of these trends, their limitations, and counterexamples to our analysis.

Recently, there has been a surge in interest in developing optimization algorithms for overparameterized models as achieving generalization is believed to require algorithms with suitable biases. This interest centers on minimizing sharpness of the original loss function; the Sharpness-Aware Minimization (SAM) algorithm has proven effective. However, most literature only considers a few sharpness measures, such as the maximum eigenvalue or trace of the training loss Hessian, which may not yield meaningful insights for non-convex optimization scenarios like neural networks. Additionally, many sharpness measures are sensitive to parameter invariances in neural networks, magnifying significantly under rescaling parameters. Motivated by these challenges, we introduce a new class of sharpness measures in this paper, leading to new sharpness-aware objective functions. We prove that these measures are universally expressive, allowing any function of the training loss Hessian matrix to be represented by appropriate hyperparameters. Furthermore, we show that the proposed objective functions explicitly bias towards minimizing their corresponding sharpness measures, and how they allow meaningful applications to models with parameter invariances (such as scale-invariances). Finally, as instances of our proposed general framework, we present Frob-SAM and Det-SAM, which are specifically designed to minimize the Frobenius norm and the determinant of the Hessian of the training loss, respectively. We also demonstrate the advantages of our general framework through extensive experiments.

Zero-shot quantization aims to learn a quantized model from a pre-trained full-precision model with no access to original real training data. The common idea in zero-shot quantization approaches is to generate synthetic data for quantizing the full-precision model. While it is well-known that deep neural networks with low sharpness have better generalization ability, none of the previous zero-shot quantization works considers the sharpness of the quantized model as a criterion for generating training data. This paper introduces a novel methodology that takes into account quantized model sharpness in synthetic data generation to enhance generalization. Specifically, we first demonstrate that sharpness minimization can be attained by maximizing gradient matching between the reconstruction loss gradients computed on synthetic and real validation data, under certain assumptions. We then circumvent the problem of the gradient matching without real validation set by approximating it with the gradient matching between each generated sample and its neighbors. Experimental evaluations on CIFAR-100 and ImageNet datasets demonstrate the superiority of the proposed method over the state-of-the-art techniques in low-bit quantization settings.

Deep Neural Networks (DNNs) have been a large driver for AI breakthroughs in recent years, ranging from self-driving cars to intelligent assistants. However, these models have been getting increasingly large as they become more accurate and safe. This means that their training becomes increasingly costly and time-consuming, and typically yields a single model to fit all targets. To mitigate this, various techniques have been proposed in the literature, including pruning, sparsification or quantization of the model weights and updates. While achieving high compression rates, they often incur significant computational overheads at training or lead to non-negligible accuracy penalty. Alternatively, factorization methods have been leveraged for low-rank compression of DNNs. Similarly, such techniques (e.g., SVD) frequently rely on heavy iterative decompositions of layers and are potentially sub-optimal for non-linear models, such as DNNs. We take a further step in designing efficient low-rank models and propose Maestro, a framework for trainable low-rank layers. Instead of iteratively applying a priori decompositions, the low-rank structure is baked into the training process through LoD, a low-rank ordered decomposition. Not only is this the first time importance ordering via sampling is applied on the decomposed DNN structure, but it also allows selecting ranks at a layer granularity. Our theoretical analysis demonstrates that LoD recovers the SVD decomposition of linear mapping on uniformly distributed data and PCA for linear autoencoders. Applied to DNNs, Maestro enables the extraction of lower footprint models that preserve performance. Simultaneously, it enables the graceful tradeoff between accuracy-latency for deployment to even more constrained devices, without retraining.

Nonsmooth sparsity constrained optimization encompasses a broad spectrum of applications in machine learning. This problem is generally non-convex and NP-hard. Existing solutions to this problem exhibit several notable limitations, including their inability to address general nonsmooth problems, tendency to yield weaker optimality conditions, and lack of comprehensive convergence analysis. This paper considers Smoothing Proximal Gradient Methods (SPGM) as solutions to nonsmooth sparsity constrained optimization problems. Two specific variants of SPGM are explored: one based on Iterative Hard Thresholding (SPGM-IHT) and the other on Block Coordinate Decomposition (SPGM-BCD). It is shown that the SPGM-BCD algorithm finds stronger stationary points compared to previous methods. Additionally, novel theories for analyzing the convergence rates to approximate global optimal solutions of both the SPGM-IHT and SPGM-BCD algorithms are developed. Our theoretical bounds, capitalizing on the intrinsic sparsity of the optimization problem, are on par with the best-known error bounds available to date. Finally, numerical experiments reveal that SPGM-IHT performs comparably to current IHT-style methods, while SPGM-BCD consistently surpasses them.

Learning in deep weight spaces (DWS), where neural networks process the weights of other neural networks, is an emerging research direction, with applications to 2D and 3D neural fields (INRs, NeRFs), as well as making inferences about other types of neural networks. Unfortunately, weight space models tend to suffer from substantial overfitting. We empirically analyze the reasons for this overfitting and find that a key reason is the lack of diversity in DWS datasets. While a given object can be represented by many different weight configurations, typical INR training sets fail to capture variability across INRs that represent the same object. To address this, we explore strategies for data augmentation in weight spaces and propose a MixUp method adapted for weight spaces. We demonstrate the effectiveness of these methods in two setups. In classification, they improve performance similarly to having up to 10 times more data. In self-supervised contrastive learning, they yield substantial 5-10% gains in downstream classification.

The weighted squared loss is a common component in several Collaborative Filtering (CF) algorithms for item recommendation, including the representative implicit Alternating Least Squares (iALS). Despite its widespread use, this loss function lacks a clear connection to ranking objectives such as Discounted Cumulative Gain (DCG), posing a fundamental challenge in explaining the exceptional ranking performance observed in these algorithms. In this work, we make a breakthrough by establishing a connection between squared loss and ranking metrics through a Taylor expansion of the DCG-consistent surrogate loss—softmax loss. We also discover a new surrogate squared loss function, namely Ranking-Generalizable Squared (RG$^2$) loss, and conduct thorough theoretical analyses on the DCG-consistency of the proposed loss function. Later, we present an example of utilizing the RG$^2$ loss with Matrix Factorization (MF), coupled with a generalization upper bound and an ALS optimization algorithm that leverages closed-form solutions over all items. Experimental results over three public datasets demonstrate the effectiveness of the RG$^2$ loss, exhibiting ranking performance on par with, or even surpassing, the softmax loss while achieving faster convergence.

Gaussian process factor analysis (GPFA) is a latent variable modeling technique commonly used to identify smooth, low-dimensional latent trajectories underlying high-dimensional neural recordings. Specifically, researchers model spiking rates as Gaussian observations, resulting in tractable inference. Recently, GPFA has been extended to model spike count data. However, due to the non-conjugacy of the likelihood, the inference becomes intractable. Prior works rely on either black-box inference techniques, numerical integration or polynomial approximations of the likelihood to handle intractability. To overcome this challenge, we propose a conditionally-conjugate Gaussian process factor analysis (ccGPFA) resulting in both analytically and computationally tractable inference for modeling neural activity from spike count data. In particular, we develop a novel data augmentation based method that renders the model conditionally conjugate. Consequently, our model enjoys the advantage of simple closed-form updates using a variational EM algorithm. Furthermore, due to its conditional conjugacy, we show our model can be readily scaled using sparse Gaussian Processes and accelerated inference via natural gradients. To validate our method, we empirically demonstrate its efficacy through experiments.

The usage of Rational Speech Acts (RSA) framework has been successful in building pragmatic program synthesizers that return programs which, in addition to being logically consistent with user-generated examples, account for the fact that a user chooses their examples informatively. We present a general method of amortizing the slow, exact RSA synthesizer. Our method first compiles a communication dataset of partially ranked programs by querying the exact RSA synthesizer. It then distills a global ranking -- a single, total ordering of all programs, to approximate the partial rankings from this dataset. This global ranking is then used at inference time to rank multiple logically consistent candidate programs generated from a fast, non-pragmatic synthesizer. Experiments on two program synthesis domains using our ranking method resulted in orders of magnitudes of speed ups compared to the exact RSA synthesizer, while being more accurate than a non-pragmatic synthesizer. Finally, we prove that in the special case of synthesis from a single example, this approximation is exact.

Animals can swiftly adapt to novel tasks, while maintaining proficiency on previously trained tasks. This contrasts starkly with machine learning models, which struggle on these capabilities. We first propose a new task, the sequential Morris Water Maze (sWM), which extends a widely used task in the psychology and neuroscience fields and requires both rapid and continual learning. It has frequently been hypothesized that inductive biases from brains could help build better ML systems, but the addition of constraints typically hurts rather than helping ML performance. We draw inspiration from biology to show that combining 1) a content-addressable heteroassociative memory based on the entorhinal-hippocampal circuit with grid cells that retain shared across-environment structural representations and hippocampal cells that acquire environment-specific information; 2) a spatially invariant convolutional network architecture for rapid adaptation across unfamiliar environments; and 3) the ability to perform remapping, which orthogonalizes internal representations; leads to good generalization, rapid learning, and continual learning without forgetting, respectively. Our model outperforms ANN baselines from continual learning contexts applied to the task. It retains knowledge of past environments while rapidly acquiring the skills to navigate new ones, thereby addressing the seemingly opposing challenges of quick knowledge transfer and sustaining proficiency in previously learned tasks. These biologically motivated results may point the way toward ML algorithms with similar properties.

The decoder-only Transformer architecture with causal masking and relative position encoding (RPE) has become the de facto choice in language modeling. Despite its exceptional performance across various tasks, we have identified two limitations: First, it prevents all attended tokens from having zero weights during the softmax stage, even if the current embedding has sufficient self-contained information. This compels the model to assign disproportional excessive attention to specific tokens. Second, RPE-based Transformers are not universal approximators due to their limited capacity at encoding absolute positional information, which limits their application in position-critical tasks. In this work, we propose StableMask: a parameter-free method to address both limitations by refining the causal mask. It introduces pseudo-attention values to balance attention distributions and encodes absolute positional information via a progressively decreasing mask ratio. StableMask's effectiveness is validated both theoretically and empirically, showing significant enhancements in language models with parameter sizes ranging from 71M to 1.4B across diverse datasets and encoding methods. We further show that it supports integration with existing optimization techniques, making it easily usable in practical applications.

State-space models (SSMs), such as Mamba (Gu & Dao, 2023), have been proposed as alternatives to Transformer networks in language modeling, incorporating gating, convolutions, and input-dependent token selection to mitigate the quadratic cost of multi-head attention. Although SSMs exhibit competitive performance, their in-context learning (ICL) capabilities, a remarkable emergent property of modern language models that enables task execution without parameter optimization, remain less explored compared to Transformers. In this study, we evaluate the ICL performance of SSMs, focusing on Mamba, against Transformer models across various tasks. Our results show that SSMs perform comparably to Transformers in standard regression ICL tasks, while outperforming them in tasks like sparse parity learning. However, SSMs fall short in tasks involving non-standard retrieval functionality. To address these limitations, we introduce a hybrid model, MambaFormer, that combines Mamba with attention blocks, surpassing individual models in tasks where they struggle independently. Our findings suggest that hybrid architectures offer promising avenues for enhancing ICL in language models.

Deep learning methods, including deep multiple instance learning methods, have been criticized for their limited ability to incorporate domain knowledge. A reason that knowledge incorporation is challenging in deep learning is that the models usually lack a mapping between their model components and the entities of the domain, making it a non-trivial task to incorporate probabilistic prior information. In this work, we show that such a mapping between domain entities and model components can be defined for a multiple instance learning setting and propose a framework DeeMILIP that encompasses multiple strategies to exploit this mapping for prior knowledge incorporation. We motivate and formalize these strategies from a probabilistic perspective. Experiments on an immune-based diagnostics case show that our proposed strategies allow to learn generalizable models even in settings with weak signals, limited dataset size, and limited compute.

Transformer-based large language models have displayed impressive in-context learning capabilities, where a pre-trained model can handle new tasks without fine-tuning by simply augmenting the query with some input-output examples from that task. Despite the empirical success, the mechanics of how to train a Transformer to achieve ICL and the corresponding ICL capacity is mostly elusive due to the technical challenges of analyzing the nonconvex training problems resulting from the nonlinear self-attention and nonlinear activation in Transformers. To the best of our knowledge, this paper provides the first theoretical analysis of the training dynamics of Transformers with nonlinear self-attention and nonlinear MLP, together with the ICL generalization capability of the resulting model. Focusing on a group of binary classification tasks, we train Transformers using data from a subset of these tasks and quantify the impact of various factors on the ICL generalization performance on the remaining unseen tasks with and without data distribution shifts. We also analyze how different components in the learned Transformers contribute to the ICL performance. Furthermore, we provide the first theoretical analysis of how model pruning affects ICL performance and prove that proper magnitude-based pruning can have a minimal impact on ICL while reducing inference costs. These theoretical findings are justified through numerical experiments.

Multi-Head Attention (MHA) is a key component of Transformer. In MHA, attention heads work independently, causing problems such as low-rank bottleneck of attention score matrices and head redundancy. We propose Dynamically Composable Multi-Head Attention (DCMHA), a parameter and computation efficient attention architecture that tackles the shortcomings of MHA and increases the expressive power of the model by dynamically composing attention heads. At the core of DCMHA is a Compose function that transforms the attention score and weight matrices in an input-dependent way. DCMHA can be used as a drop-in replacement of MHA in any transformer architecture to obtain the corresponding DCFormer. DCFormer significantly outperforms Transformer on different architectures and model scales in language modeling, matching the performance of models with 1.7x-2.0x compute. For example, DCPythia-6.9B outperforms open source Pythia-12B on both pretraining perplexity and downstream task evaluation.

We introduce an Outlier-Efficient Modern Hopfield Model (termed OutEffHop) and use it to address the outlier inefficiency problem of training gigantic transformer-based models. Our main contribution is a novel associative memory model facilitating outlier-efficient associative memory retrievals. Interestingly, this memory model manifests a model-based interpretation of an outlier-efficient attention mechanism (Softmax_1): it is an approximation of the memory retrieval process of OutEffHop. Methodologically, this allows us to introduce novel outlier-efficient Hopfield layers as powerful alternatives to traditional attention mechanisms, with superior post-quantization performance. Theoretically, the Outlier-Efficient Modern Hopfield Model retains and improves the desirable properties of standard modern Hopfield models, including fixed point convergence and exponential storage capacity. Empirically, we demonstrate the efficacy of the proposed model across large-scale transformer-based and Hopfield-based models (including BERT, OPT, ViT, and STanHop-Net), benchmarking against state-of-the-art methods like Clipped_Softmax and Gated_Attention. Notably, OutEffHop achieves an average reduction of 22+% in average kurtosis and 26+% in the maximum infinity norm of model outputs across four models. Code is available at GitHub; future updates are on arXiv.

Textural Inversion, a prompt learning method, learns a singular text embedding for a new "word" to represent image style and appearance, allowing it to be integrated into natural language sentences to generate novel synthesised images. However, identifying multiple unknown object-level concepts within one scene remains a complex challenge. While recent methods have resorted to cropping or masking individual images to learn multiple concepts, these techniques often require prior knowledge of new concepts and are labour-intensive. To address this challenge, we introduce Multi-Concept Prompt Learning (MCPL), where multiple unknown "words" are simultaneously learned from a single sentence-image pair, without any imagery annotations. To enhance the accuracy of word-concept correlation and refine attention mask boundaries, we propose three regularisation techniques: Attention Masking, Prompts Contrastive Loss, and Bind Adjective. Extensive quantitative comparisons with both real-world categories and biomedical images demonstrate that our method can learn new semantically disentangled concepts. Our approach emphasises learning solely from textual embeddings, using less than 10% of the storage space compared to others. The project page, code, and data are available at https://astrazeneca.github.io/mcpl.github.io.

Learning conditional distributions is challenging because the desired outcome is not a single distribution but multiple distributions that correspond to multiple instances of the covariates. We introduce a novel neural entropic optimal transport method designed to effectively learn generative models of conditional distributions, particularly in scenarios characterized by limited sample sizes. Our method relies on the minimax training of two neural networks: a generative network parametrizing the inverse cumulative distribution functions of the conditional distributions and another network parametrizing the conditional Kantorovich potential. To prevent overfitting, we regularize the objective function by penalizing the Lipschitz constant of the network output. Our experiments on real-world datasets show the effectiveness of our algorithm compared to state-of-the-art conditional distribution learning techniques. Our implementation can be found at https://github.com/nguyenngocbaocmt02/GENTLE.

When the training dataset comprises a 1:1 proportion of dogs to cats, a generative model that produces 1:1 dogs and cats better resembles the training species distribution than another model with 3:1 dogs and cats. Can we capture this phenomenon using existing metrics? Unfortunately, we cannot, because these metrics do not provide any interpretability beyond “diversity". In this context, we propose a new evaluation protocol that measures the divergence of a set of generated images from the training set regarding the distribution of attribute strengths as follows. Singleattribute Divergence (SaD) reveals the attributes that are generated excessively or insufficiently by measuring the divergence of PDFs of individual attributes. Paired-attribute Divergence (PaD) reveals such pairs of attributes by measuring the divergence of joint PDFs of pairs of attributes. For measuring the attribute strengths of an image, we propose Heterogeneous CLIPScore (HCS) which measures the cosine similarity between image and text vectors with heterogeneous initial points. With SaD and PaD, we reveal the following about existing generative models. ProjectedGAN generates implausible attribute relationships such as baby with beard even though it has competitive scores of existing metrics. Diffusion models struggle to capture diverse colors in the datasets. The larger sampling timesteps of the latent diffusion model generate the more minor objects including earrings and necklace. Stable Diffusion v1.5 better captures the attributes than v2.1. Our metrics lay a foundation for explainable evaluations of generative models.

Diffusion models have recently been increasingly applied to temporal data such as video, fluid mechanics simulations, or climate data. These methods generally treat subsequent frames equally regarding the amount of noise in the diffusion process. This paper explores Rolling Diffusion: a new approach that uses a sliding window denoising process. It ensures that the diffusion process progressively corrupts through time by assigning more noise to frames that appear later in a sequence, reflecting greater uncertainty about the future as the generation process unfolds. Empirically, we show that when the temporal dynamics are complex, Rolling Diffusion is superior to standard diffusion. In particular, this result is demonstrated in a video prediction task using the Kinetics-600 video dataset and in a chaotic fluid dynamics forecasting experiment.

Existing text-to-image models struggle to follow complex text prompts, raising the need for extra grounding inputs for better controllability. In this work, we propose to decompose a scene into visual primitives - denoted as dense blob representations - that contain fine-grained details of the scene while being modular, human-interpretable, and easy-to-construct. Based on blob representations, we develop a blob-grounded text-to-image diffusion model, termed BlobGEN, for compositional generation. Particularly, we introduce a new masked cross-attention module to disentangle the fusion between blob representations and visual features. To leverage the compositionality of large language models (LLMs), we introduce a new in-context learning approach to generate blob representations from text prompts. Our extensive experiments show that BlobGEN achieves superior zero-shot generation quality and better layout-guided controllability on MS-COCO. When augmented by LLMs, our method exhibits superior numerical and spatial correctness on compositional image generation benchmarks.

Autoregressive decoding of large language models (LLMs) is memory bandwidth bounded, resulting in high latency and significant wastes of the parallel processing power of modern accelerators. Existing methods for accelerating LLM decoding often require a draft model (e.g., speculative decoding), which is nontrivial to obtain and unable to generalize. In this paper, we introduce Lookahead decoding, an exact, parallel decoding algorithm that accelerates LLM decoding without needing auxiliary models or data stores. It allows trading per-step log(FLOPs) to reduce the number of total decoding steps, is more parallelizable on single or multiple modern accelerators, and is compatible with concurrent memory-efficient attention (e.g., FlashAttention). Our implementation of Lookahead decoding can speed up autoregressive decoding by up to 1.8x on MT-bench and 4x with strong scaling on multiple GPUs in code completion tasks. Our code is avialable at https://github.com/hao-ai-lab/LookaheadDecoding

Popular guidance for denoising diffusion probabilistic model (DDPM) linearly combines distinct conditional models together to provide enhanced control over samples. However, this approach overlooks nonlinear effects that become significant when guidance scale is large. To address this issue, we propose characteristic guidance, a guidance method that provides first-principle non-linear correction for classifier-free guidance. Such correction forces the guided DDPMs to respect the Fokker-Planck (FP) equation of diffusion process, in a way that is training-free and compatible with existing sampling methods. Experiments show that characteristic guidance enhances semantic characteristics of prompts and mitigate irregularities in image generation, proving effective in diverse applications ranging from simulating magnet phase transitions to latent space sampling.

As a dominant force in text-to-image generation tasks, Diffusion Probabilistic Models (DPMs) face a critical challenge in controllability, struggling to adhere strictly to complex, multi-faceted instructions. In this work, we aim to address this alignment challenge for conditional generation tasks. First, we provide an alternative view of state-of-the-art DPMs as a way of inverting advanced Vision-Language Models (VLMs). With this formulation, we naturally propose a training-free approach that bypasses the conventional sampling process associated with DPMs. By directly optimizing images with the supervision of discriminative VLMs, the proposed method can potentially achieve a better text-image alignment. As proof of concept, we demonstrate the pipeline with the pre-trained BLIP-2 model and identify several key designs for improved image generation. To further enhance the image fidelity, a Score Distillation Sampling module of Stable Diffusion is incorporated. By carefully balancing the two components during optimization, our method can produce high-quality images with near state-of-the-art performance on T2I-Compbench. The code is available at https://github.com/Pepper-lll/VLMinv.

Gibbs sampling from continuous real-valued functions is a challenging problem of interest in machine learning. Here we leverage quantum Fourier transforms to build a quantum algorithm for this task when the function is periodic. We use the quantum algorithms for solving linear ordinary differential equations to solve the Fokker–Planck equation and prepare a quantum state encoding the Gibbs distribution. We show that the efficiency of interpolation and differentiation of these functions on a quantum computer depends on the rate of decay of the Fourier coefficients of the Fourier transform of the function. We view this property as a concentration of measure in the Fourier domain, and also provide functional analytic conditions for it. Our algorithm makes zeroeth order queries to a quantum oracle of the function and achieves polynomial quantum speedups in mean estimation in the Gibbs measure for generic non-convex periodic functions. At high temperatures the algorithm also allows for exponentially improved precision in sampling from Morse functions.

Machine learning (ML) has been actively adopted in Linear Programming (LP) and Mixed-Integer Linear Programming (MILP), whose potential is hindered by instance scarcity. Current synthetic instance generation methods often fall short in closely mirroring the distribution of original datasets or ensuring the feasibility and boundedness of the generated data — a critical requirement for obtaining reliable supervised labels in model training. In this paper, we present a diffusion-based LP/MILP instance generative framework called MILP-FBGen. It strikes a balance between structural similarity and novelty while maintaining feasibility/boundedness via a meticulously designed structure-preserving generation module and a feasibility/boundedness-constrained sampling module. Our method shows superiority on two fronts: 1) preservation of key properties (hardness, feasibility, and boundedness) of LP/MILP instances, and 2) enhanced performance on downstream tasks. Extensive studies show two-fold superiority that our method ensures higher distributional similarity and 100% feasibility in both easy and hard datasets, surpassing current state-of-the-art techniques.

Generating long-form 44.1kHz stereo audio from text prompts can be computationally demanding. Further, most previous works do not tackle that music and sound effects naturally vary in their duration. Our research focuses on the efficient generation of long-form, variable-length stereo music and sounds at 44.1kHz using text prompts with a generative model. It is based on latent diffusion, with its latent defined by a fully-convolutional variational autoencoder. The generative model is conditioned on text prompts as well as timing embeddings, allowing for fine control over both the content and length of the generated music and sounds. It is capable of rendering stereo signals of up to 95 sec at 44.1kHz in 8 sec on an A100 GPU. Despite its compute efficiency and fast inference, the proposed model is one of the best in two public text-to-music and -audio benchmarks and, differently from state-of-the-art models, can generate music with structure and stereo sounds.

This work targets a novel text-driven **whole-body** motion generation task, which takes a given textual description as input and aims at generating high-quality, diverse, and coherent facial expressions, hand gestures, and body motions simultaneously. Previous works on text-driven motion generation tasks mainly have two limitations: they ignore the key role of fine-grained hand and face controlling in vivid whole-body motion generation, and lack a good alignment between text and motion. To address such limitations, we propose a Text-aligned whOle-body Motion generATiOn framework, named HumanTOMATO, which is the first attempt to our knowledge towards applicable holistic motion generation in this research area. To tackle this challenging task, our solution includes two key designs: (1) a Holistic Hierarchical VQ-VAE (aka H${}^{2}$VQ) and a Hierarchical-GPT for fine-grained body and hand motion reconstruction and generation with two structured codebooks; and (2) a pre-trained text-motion-alignment model to help generated motion align with the input textual description explicitly. Comprehensive experiments verify that our model has significant advantages in both the quality of generated motions and their alignment with text.

Despite their sophisticated capabilities, large language models (LLMs) encounter a major hurdle in effective assessment. This paper first revisits the prevalent evaluation method—multiple choice question answering (MCQA), which allows for straightforward accuracy measurement. Through a comprehensive evaluation of 24 models across 11 benchmarks, we highlight several potential drawbacks of MCQA, for instance, the inconsistency between the MCQA evaluation and the generation of open-ended responses in practical scenarios. In response, we introduce an RWQ-Elo rating system, engaging 24 LLMs such as GPT-4, GPT-3.5, Google-Gemini-Pro and LLaMA-1/-2, in a two-player competitive format, with GPT-4 serving as the judge. Each LLM receives an Elo rating thereafter. This system is designed to mirror real-world usage, and for this purpose, we have compiled a new benchmark called ``Real-world questions'' (RWQ), comprising 20,772 authentic user inquiries. Additionally, we thoroughly analyze the characteristics of our system and compare it with prior leaderboards like Alpaca Eval and MT-Bench. Our analysis reveals the stability of our RWQ-Elo system, the feasibility of registering new models, and its potential to reshape LLM leaderboards.

In spite of their huge success, transformer models remain difficult to scale in depth. In this work, we develop a unified signal propagation theory and provide formulae that govern the moments of the forward and backward signal through the transformer model. Our framework can be used to understand and mitigate vanishing/exploding gradients, rank collapse, and instability associated with high attention scores. We also propose DeepScaleLM, an initialization and scaling scheme that conserves unit output/gradient moments throughout the model, enabling the training of very deep models with 1000 layers. We find that transformer models could be much deeper - our deep models with fewer parameters outperform shallow models in Language Modeling, Speech Translation, and Image Classification, across encoder-only, decoder-only and encoder-decoder variants, for both Pre-LN and Post-LN transformers, for multiple datasets and model sizes. These improvements also translate into improved performance on downstream Question Answering tasks and improved robustness for Image Classification.

Ensuring alignment of language model's outputs with human preferences is critical to guarantee a useful, safe, and pleasant user experience. Thus, human alignment has been extensively studied recently and several methods such as Reinforcement Learning from Human Feedback (RLHF), Direct Policy Optimisation (DPO) and Sequence Likelihood Calibration (SLiC) have emerged. In this paper, our contribution is two-fold. First, we show the equivalence between two recent alignment methods, namely Identity Policy Optimisation (IPO) and Nash Mirror Descent (Nash-MD). Second, we introduce a generalisation of IPO, named IPO-MD, that leverages the regularised sampling approach proposed by Nash-MD. This equivalence may seem surprising at first sight, since IPO is an offline method whereas Nash-MD is an online method using a preference model. However, this equivalence can be proven when we consider the online version of IPO, that is when both generations are sampled by the online policy and annotated by a trained preference model. Optimising the IPO loss with such a stream of data becomes then equivalent to finding the Nash equilibrium of the preference model through self-play. Building on this equivalence, we introduce the IPO-MD algorithm that generates data with a mixture policy (between the online and reference policy) similarly as the general Nash-MD algorithm. We compare online-IPO and IPO-MD to different online versions of existing losses on preference data such as DPO and SLiC on a summarisation task.

Given the increasing number of parameter-efficient adapters of large language models (LLMs), how can we reuse them to improve LLM performance on new tasks? We study how to best build a *library* of adapters given multi-task data and devise techniques for both *zero-shot* and *supervised* task generalization through *routing* in such library. We benchmark existing approaches to build this library and introduce model-based clustering, $\texttt{MBC}$, a method that groups tasks based on the similarity of their adapter parameters, indirectly optimizing for transfer across the multi-task dataset. In order to reuse the library, we present a novel zero-shot routing mechanism, $\texttt{Arrow}$, which enables dynamic selection of the most relevant adapters for new inputs without the need for retraining. We experiment with several LLMs, such as Phi-2 and Mistral, on a wide array of held-out tasks, verifying that MBC-based adapters and Arrow routing lead to superior generalization to new tasks. Thus, we make steps towards creating modular, adaptable LLMs that can match or outperform traditional joint training.

Graph Contrastive Learning (GCL) aims to learn node representations by aligning positive pairs and separating negative ones. However, few of researchers have focused on the inner law behind specific augmentations used in graph-based learning. What kind of augmentation will help downstream performance, how does contrastive learning actually influence downstream tasks, and why the magnitude of augmentation matters so much? This paper seeks to address these questions by establishing a connection between augmentation and downstream performance. Our findings reveal that GCL contributes to downstream tasks mainly by separating different classes rather than gathering nodes of the same class. So perfect alignment and augmentation overlap which draw all intra-class samples the same can not fully explain the success of contrastive learning. Therefore, in order to understand how augmentation aids the contrastive learning process, we conduct further investigations into the generalization, finding that perfect alignment that draw positive pair the same could help contrastive loss but is poisonous to generalization, as a result, perfect alignment may not lead to best downstream performance, so specifically designed augmentation is needed to achieve appropriate alignment performance and improve downstream accuracy. We further analyse the result by information theory and graph spectrum theory and propose two simple but effective methods to verify the theories. The two methods could be easily applied to various GCL algorithms and extensive experiments are conducted to prove its effectiveness. The code is available at https://github.com/somebodyhh1/GRACEIS

Graph Transformer, due to its global attention mechanism, has emerged as a new tool in dealing with graph-structured data. It is well recognized that the global attention mechanism considers a wider receptive field in a fully connected graph, leading many to believe that useful information can be extracted from all the nodes. In this paper, we challenge this belief: does the globalizing property always benefit Graph Transformers? We reveal the over-globalizing problem in Graph Transformer by presenting both empirical evidence and theoretical analysis, i.e., the current attention mechanism overly focuses on those distant nodes, while the near nodes, which actually contain most of the useful information, are relatively weakened. Then we propose a novel Bi-Level Global Graph Transformer with Collaborative Training (CoBFormer), including the inter-cluster and intra-cluster Transformers, to prevent the over-globalizing problem while keeping the ability to extract valuable information from distant nodes. Moreover, the collaborative training is proposed to improve the model's generalization ability with a theoretical guarantee. Extensive experiments on various graphs well validate the effectiveness of our proposed CoBFormer.

Suppose a self-driving car is crashing into pedestrians, or a chatbot is instructing its users to conduct criminal wrongdoing; the stakeholders of such products will undoubtedly want to patch these catastrophic errors as soon as possible. To address such concerns, Model Editing: the study of efficiently patching model behaviors without significantly altering their general performance, has seen considerable activity, with hundreds of editing techniques developed in various domains such as CV and NLP. However, the graph learning community has objectively fallen behind with only a few Graph Neural Network-compatible — and just one GNN-specific — model editing methods available, where all of which are limited in their practical scope. We argue that the impracticality of these methods lies in their lack of Sequential Editing Robustness: the ability to edit multiple errors sequentially, and therefore fall short in effectiveness, as this approach mirrors how errors are discovered and addressed in the real world. In this paper, we delve into the specific reasons behind the difficulty of editing GNNs in succession and observe the root cause to be model overfitting. We subsequently propose a simple yet effective solution — SEED-GNN — by leveraging overfit-prevention techniques in a GNN-specific context to derive the first and only GNN model editing method that scales practically. Additionally, we formally frame the task paradigm of GNN editing and hope to inspire future research in this crucial but currently overlooked field. Please refer to our GitHub repository for code and checkpoints.

Class imbalance is prevalent in real-world node classification tasks and poses great challenges for graph learning models. Most existing studies are rooted in a class-rebalancing (CR) perspective and address class imbalance with class-wise reweighting or resampling. In this work, we approach the root cause of class-imbalance bias from an topological paradigm. Specifically, we theoretically reveal two fundamental phenomena in the graph topology that greatly exacerbate the predictive bias stemming from class imbalance. On this basis, we devise a lightweight topological augmentation framework BAT to mitigate the class-imbalance bias without class rebalancing. Being orthogonal to CR, BAT can function as an efficient plug-and-play module that can be seamlessly combined with and significantly boost existing CR techniques. Systematic experiments on real-world imbalanced graph learning tasks show that BAT can deliver up to 46.27% performance gain and up to 72.74% bias reduction over existing techniques. Code, examples, and documentations are available at https://github.com/ZhiningLiu1998/BAT.

Spectral Graph Neural Networks (GNNs), alternatively known as graph filters, have gained increasing prevalence for heterophily graphs. Optimal graph filters rely on Laplacian eigendecomposition for Fourier transform. In an attempt to avert prohibitive computations, numerous polynomial filters have been proposed. However, polynomials in the majority of these filters are predefined and remain fixed across different graphs, failing to accommodate the varying degrees of heterophily. Addressing this gap, we demystify the intrinsic correlation between the spectral property of desired polynomial bases and the heterophily degrees via thorough theoretical analyses. Subsequently, we develop a novel adaptive heterophily basis wherein the basis vectors mutually form angles reflecting the heterophily degree of the graph. We integrate this heterophily basis with the homophily basis to construct a universal polynomial basis UniBasis, which devises a polynomial filter based graph neural network – UniFilter. It optimizes the convolution and propagation in GNN, thus effectively limiting over-smoothing and alleviating over-squashing. Our extensive experiments, conducted on datasets with a diverse range of heterophily, support the superiority of UniBasis in the universality but also its proficiency in graph explanation.

Online Bayesian bipartite matching is a central problem in digital marketplaces and exchanges, including advertising, crowdsourcing, ridesharing, and kidney exchange. We introduce a graph neural network (GNN) approach that emulates the problem's combinatorially-complex optimal online algorithm, which selects actions (e.g., which nodes to match) by computing each action's value-to-go (VTG)—the expected weight of the final matching if the algorithm takes that action, then acts optimally in the future. We train a GNN to estimate VTG and show empirically that this GNN returns high-weight matchings across a variety of tasks. Moreover, we identify a common family of graph distributions in spatial crowdsourcing applications, such as rideshare, under which VTG can be efficiently approximated by aggregating information within local neighborhoods in the graphs. This structure matches the local behavior of GNNs, providing theoretical justification for our approach.

Mixup, which generates synthetic training samples on the data manifold, has been shown to be highly effective in augmenting Euclidean data. However, finding a proper data manifold for graph data is non-trivial, as graphs are non-Euclidean data in disparate spaces. Though efforts have been made, most of the existing graph mixup methods neglect the intrinsic geodesic guarantee, thereby generating inconsistent sample-label pairs. To address this issue, we propose GeoMix to mixup graphs on the Gromov-Wasserstein (GW) geodesics. A joint space over input graphs is first defined based on the GW distance, and graphs are then transformed into the GW space through equivalence-preserving transformations. We further show that the linear interpolation of the transformed graph pairs defines a geodesic connecting the original pairs on the GW manifold, hence ensuring the consistency between generated samples and labels. An accelerated mixup algorithm on the approximate low-dimensional GW manifold is further proposed. Extensive experiments show that the proposed GeoMix promotes the generalization and robustness of GNN models.

Inner product-based decoders are among the most influential frameworks used to extract meaningful data from latent embeddings. However, such decoders have shown limitations in representation capacity in numerous works within the literature, which have been particularly notable in graph reconstruction problems. In this paper, we provide the first theoretical elucidation of this pervasive phenomenon in graph data, and suggest straightforward modifications to circumvent this issue without deviating from the inner product framework.

Topological Neural Networks (TNNs) incorporate higher-order relational information beyond pairwise interactions, enabling richer representations than Graph Neural Networks (GNNs). Concurrently, topological descriptors based on persistent homology (PH) are being increasingly employed to augment the GNNs. We investigate the benefits of integrating these two paradigms. Specifically, we introduce *TopNets* as a broad framework that subsumes and unifies various methods in the intersection of GNNs/TNNs and PH such as (generalizations of) RePHINE and TOGL. TopNets can also be readily adapted to handle (symmetries in) geometric complexes, extending the scope of TNNs and PH to spatial settings. Theoretically, we show that PH descriptors can provably enhance the expressivity of simplicial message-passing networks. Empirically, (continuous and $E(n)$-equivariant extensions of) TopNets achieve strong performance across diverse tasks, including antibody design, molecular dynamics simulation, and drug property prediction.

Graph neural networks based on iterative one-hop message passing have been shown to struggle in harnessing the information from distant nodes effectively. Conversely, graph transformers allow each node to attend to all other nodes directly, but lack graph inductive bias and have to rely on ad-hoc positional encoding. In this paper, we propose a new architecture to reconcile these challenges. Our approach stems from the recent breakthroughs in long-range modeling provided by deep state-space models: for a given target node, our model aggregates other nodes by their shortest distances to the target and uses a linear RNN to encode the sequence of hop representations. The linear RNN is parameterized in a particular diagonal form for stable long-range signal propagation and is theoretically expressive enough to encode the neighborhood hierarchy. With no need for positional encoding, we empirically show that the performance of our model is comparable to or better than that of state-of-the-art graph transformers on various benchmarks, with a significantly reduced computational cost. Our code is open-source at https://github.com/skeletondyh/GRED.

We propose Diffusion Inference-Time T-Optimization (DITTO), a general-purpose framework for controlling pre-trained text-to-music diffusion models at inference-time via optimizing initial noise latents. Our method can be used to optimize through any differentiable feature matching loss to achieve a target (stylized) output and leverages gradient checkpointing for memory efficiency. We demonstrate a surprisingly wide-range of applications for music generation including inpainting, outpainting, and looping as well as intensity, melody, and musical structure control – all without ever fine-tuning the underlying model. When we compare our approach against related training, guidance, and optimization-based methods, we find DITTO achieves state-of-the-art performance on nearly all tasks, including outperforming comparable approaches on controllability, audio quality, and computational efficiency, thus opening the door for high-quality, flexible, training-free control of diffusion models. Sound examples can be found at https://ditto-music.github.io/web/.

We present a novel theoretical framework for understanding the expressive power of normalizing flows. Despite their prevalence in scientific applications, a comprehensive understanding of flows remains elusive due to their restricted architectures. Existing theorems fall short as they require the use of arbitrarily ill-conditioned neural networks, limiting practical applicability. We propose a distributional universality theorem for well-conditioned coupling-based normalizing flows such as RealNVP. In addition, we show that volume-preserving normalizing flows are not universal, what distribution they learn instead, and how to fix their expressivity. Our results support the general wisdom that affine and related couplings are expressive and in general outperform volume-preserving flows, bridging a gap between empirical results and theoretical understanding.

Despite the impressive performance in a variety of complex tasks, modern large language models (LLMs) still have trouble dealing with some math problems that are simple and intuitive for humans, such as addition. While we can easily learn basic rules of addition and apply them to new problems of any length, LLMs struggle to do the same. Instead, they may rely on similar cases seen in the training corpus for help. We define these two different reasoning mechanisms as "rule-based reasoning" and "case-based reasoning". Since rule-based reasoning is essential for acquiring systematic generalization ability, we aim to explore exactly whether transformers use rule-based or case-based reasoning for math problems. Through carefully designed intervention experiments on five math tasks, we confirm that transformers are performing case-based reasoning, no matter whether scratchpad is used, which aligns with the previous observations that transformers use subgraph matching/shortcut learning to reason. To mitigate such problems, we propose a Rule-Following Fine-Tuning (RFFT) technique to teach transformers to perform rule-based reasoning. Specifically, we provide explicit rules in the input and then instruct transformers to recite and follow the rules step by step. Through RFFT, we successfully enable LLMs fine-tuned on 1-5 digit addition to generalize to up to 12-digit addition with over 95% accuracy, which is over 40% higher than scratchpad. The significant improvement demonstrates that teaching LLMs to use rules explicitly helps them learn rule-based reasoning and generalize better in length. Code is available at https://github.com/GraphPKU/CaseorRule.

Regulators and academics are increasingly interested in the causal effect that algorithmic actions of a digital platform have on user consumption. In pursuit of estimating this effect from observational data, we identify a set of assumptions that permit causal identifiability without assuming randomized platform actions. Our results are applicable to platforms that rely on machine-learning-powered predictions and leverage knowledge from historical data. The key novelty of our approach is to explicitly model the dynamics of consumption over time, exploiting the repeated interaction of digital platforms with their participants to prove our identifiability results. By viewing the platform as a controller acting on a dynamical system, we can show that exogenous variation in consumption and appropriately responsive algorithmic control actions are sufficient for identifying the causal effect of interest. We complement our claims with an analysis of ready-to-use finite sample estimators and empirical investigations. More broadly, our results deriving identifiability conditions tailored to digital platform settings illustrate a fruitful interplay of control theory and causal inference.

Large language models (LLMs) can store a vast amount of world knowledge, often extractable via question-answering (e.g., "What is Abraham Lincoln's birthday?''). However, do they answer such questions based on exposure to similar questions during training (i.e., cheating), or by genuinely learning to extract knowledge from sources like Wikipedia? In this paper, we investigate this issue using a controlled biography dataset. We find a strong correlation between the model's ability to extract knowledge and various diversity measures of the training data. Essentially, for knowledge to be reliably extracted, it must be sufficiently augmented (e.g., through paraphrasing, sentence shuffling) during pretraining. Without such augmentation, knowledge may be memorized but not extractable, leading to 0% accuracy, regardless of subsequent instruction fine-tuning. To understand why this occurs, we employ (nearly) linear probing to demonstrate a strong connection between the observed correlation and how the model internally encodes knowledge --- whether it is linearly encoded in the hidden embeddings of entity names or distributed across other token embeddings in the training text. This paper provides several key recommendations for LLM pretraining in the industry: (1) rewrite the pretraining data --- using small, auxiliary models --- to provide knowledge augmentation, and (2) incorporate more instruction-finetuning data into the pretraining stage before it becomes too late.

Visually-conditioned language models (VLMs) have seen growing adoption in applications such as visual dialogue, scene understanding, and robotic task planning; adoption that has fueled a wealth of new models such as LLaVa, InstructBLIP, and PaLI-3. Despite the volume of new releases, key design decisions around image preprocessing, architecture, and optimization are under-explored, making it challenging to understand what factors account for model performance – a challenge further complicated by the lack of objective, consistent evaluations. To address these gaps, we first compile a suite of standardized evaluations spanning visual question answering, object localization, and challenge sets that probe properties such as hallucination; evaluations that provide fine-grained insight VLM capabilities. Second, we rigorously investigate VLMs along key design axes, including pretrained visual representations and training from base vs. instruct-tuned language models, amongst others. We couple our analysis with three resource contributions: (1) a unified framework for evaluating VLMs, (2) optimized, flexible training code, and (3) checkpoints for all models, including a family of VLMs at the 7-13B scale that strictly outperform InstructBLIP and LLaVa v1.5, the state-of-the-art in open VLMs.

The advancement of Large Language Models (LLMs) has led to increasing concerns about the misuse of AI-generated text, and watermarking LLM-generated text has emerged as a potential solution. However, it is challenging to generate high-quality watermarked text while maintaining robustness, security, and the ability to detect watermarks without prior knowledge of the prompt and model. This paper proposes an adaptive text watermarking strategy to address such a challenge. To improve the text quality and maintain robustness, we adaptively add watermarking to token distributions with high entropy measured by an auxiliary model and keep the low-entropy token distributions untouched. For the sake of security and to further minimize the watermark's impact on text quality, instead of using a fixed green/red list generated from a random secret key, which can be vulnerable to decryption and forgery, we adaptively scale up the output logits based on the semantic embedding of previously generated text using a well designed semantic mapping model. Our experiments involving various LLMs demonstrate that our approach achieves comparable robustness performance to existing watermark methods. Additionally, the text generated by our method has perplexity comparable to that of un-watermarked LLMs while maintaining sufficient security.

Large Language Models (LLMs) have become pivotal in advancing the field of artificial intelligence, yet their immense sizes pose significant challenges for both fine-tuning and deployment. Current post-training pruning methods, while reducing the sizes of LLMs, often fail to maintain their original performance. To address these challenges, this paper introduces SPP, a Sparsity-Preserved Parameter-efficient fine-tuning method. Different from existing post-training pruning approaches that struggle with performance retention, SPP proposes to employ lightweight learnable column and row matrices to optimize sparse LLM weights, keeping the structure and sparsity of pruned pre-trained models intact. By element-wise multiplication and residual addition, SPP ensures the consistency of model sparsity pattern and ratio during both training and weight-merging processes. We demonstrate the effectiveness of SPP by applying it to the LLaMA and LLaMA-2 model families with recent post-training pruning methods. Our results show that SPP significantly enhances the performance of models with different sparsity patterns (i.e. unstructured and N:M sparsity), especially for those with high sparsity ratios (e.g. 75%), making it a promising solution for the efficient fine-tuning of sparse LLMs. Code will be made available at https://github.com/Lucky-Lance/SPP.

Large Language Models' success in text generation has also made them better at code generation and coding tasks. While a lot of work has demonstrated their remarkable performance on tasks such as code completion and editing, it is still unclear as to why. We help bridge this gap by exploring to what degree auto-regressive models understand the logical constructs of the underlying programs. We propose Counterfactual Analysis for Programming Concept Predicates (CACP) as a counterfactual testing framework to evaluate whether Large Code Models understand programming concepts. With only black-box access to the model, we use CACP to evaluate ten popular Large Code Models for four different programming concepts. Our findings suggest that current models lack understanding of concepts such as data flow and control flow.

Large language models generate high-quality responses with potential misinformation, underscoring the need for regulation by distinguishing AI-generated and human-written texts. Watermarking is pivotal in this context, which involves embedding hidden markers in texts during the LLM inference phase, which is imperceptible to humans. Achieving both the detectability of inserted watermarks and the semantic quality of generated texts is challenging. While current watermarking algorithms have made promising progress in this direction, there remains significant scope for improvement. To address these challenges, we introduce a novel multi-objective optimization (MOO) approach for watermarking that utilizes lightweight networks to generate token-specific watermarking logits and splitting ratios. By leveraging MOO to optimize for both detection and semantic objective functions, our method simultaneously achieves detectability and semantic integrity. Experimental results show that our method outperforms current watermarking techniques in enhancing the detectability of texts generated by LLMs while maintaining their semantic coherence. Our code is available at https://github.com/mignonjia/TS_watermark.

We study the in-context learning dynamics of large language models (LLMs) using three instrumental learning tasks adapted from cognitive psychology. We find that LLMs update their beliefs in an asymmetric manner and learn more from better-than-expected outcomes than from worse-than-expected ones. Furthermore, we show that this effect reverses when learning about counterfactual feedback and disappears when no agency is implied. We corroborate these findings by investigating idealized in-context learning agents derived through meta-reinforcement learning, where we observe similar patterns. Taken together, our results contribute to our understanding of how in-context learning works by highlighting that the framing of a problem significantly influences how learning occurs, a phenomenon also observed in human cognition.

Learning from human feedback has become a pivot technique in aligning large language models (LLMs) with human preferences. However, acquiring vast and premium human feedback is bottlenecked by time, labor, and human capability, resulting in small sizes or limited topics of current datasets. This further hinders feedback learning as well as alignment research within the open-source community. To address this issue, we explore how to go beyond human feedback and collect high-quality AI feedback automatically for a scalable alternative. Specifically, we identify scale and diversity as the key factors for feedback data to take effect. Accordingly, we first broaden instructions and responses in both amount and breadth to encompass a wider range of user-assistant interactions. Then, we meticulously apply a series of techniques to mitigate annotation biases for more reliable AI feedback. We finally present UltraFeedback, a large-scale, high-quality, and diversified AI feedback dataset, which contains over 1 million GPT-4 feedback for 250k user-assistant conversations from various aspects. Built upon UltraFeedback, we align a LLaMA-based model by best-of-$n$ sampling and reinforcement learning, demonstrating its exceptional performance on chat benchmarks. Our work validates the effectiveness of scaled AI feedback data in constructing strong open-source chat language models, serving as a solid foundation for future feedback learning research.

We study the use of large language model-based agents for interacting with software via web browsers. Unlike prior work, we focus on measuring the agents' ability to perform tasks that span the typical daily work of knowledge workers utilizing enterprise software systems. To this end, we propose WorkArena, a remote-hosted benchmark of 33 tasks based on the widely-used ServiceNow platform. We also introduce BrowserGym, an environment for the design and evaluation of such agents, offering a rich set of actions as well as multimodal observations. Our empirical evaluation reveals that while current agents show promise on WorkArena, there remains a considerable gap towards achieving full task automation. Notably, our analysis uncovers a significant performance disparity between open and closed-source LLMs, highlighting a critical area for future exploration and development in the field.

To improve the ability of the large language model (LLMs) to tackle complex reasoning problems, chain-of-thoughts (CoT) methods were proposed to guide LLMs to reason step-by-step, enabling problem solving from simple to complex. State-of-the-art methods for generating such a chain involve interactive collaboration, where the learner generates candidate intermediate thoughts, evaluated by the LLM, guiding the generation of subsequent thoughts. However, a widespread yet understudied problem is that the evaluation from the LLM is typically noisy and unreliable, potentially misleading the generation process in selecting promising intermediate thoughts. In this paper, motivated by Vapnik's principle, we use pairwise-comparison evaluation instead of point-wise scoring to search for promising intermediate thoughts with the noisy feedback from the LLM. In each round, we randomly pair intermediate thoughts and directly prompt the LLM to select the more promising one from each pair, allowing us to identify the most promising thoughts through an iterative process. To further alleviate the noise in the comparison, we incorporate techniques from ensemble learning and dueling bandits, proposing two variants of the algorithm. Experiments on three real-world tasks demonstrate the effectiveness of our proposed algorithm and verify the rationale of the pairwise comparison mechanism.

The rapid progress of foundation models has led to the prosperity of autonomous agents, which leverage the universal capabilities of foundation models to conduct reasoning, decision-making, and environmental interaction. However, the efficacy of agents remains limited when operating in intricate, realistic environments. In this work, we introduce the principles of **U**nified **A**lignment for **A**gents (**UA**$^2$), which advocate for the simultaneous alignment of agents with human intentions, environmental dynamics, and self-constraints such as the limitation of monetary budgets. From the perspective of **UA**$^2$, we review the current agent research and highlight the neglected factors in existing agent benchmarks and method candidates. We also conduct proof-of-concept studies by introducing realistic features to WebShop, including user profiles demonstrating intentions, personalized reranking reflecting complex environmental dynamics, and runtime cost statistics as self-constraints. We then follow the principles of **UA**$^2$ to propose an initial design of our agent and benchmark its performance with several candidate baselines in the retrofitted WebShop. The extensive experimental results further prove the importance of the principles of **UA**$^2$. Our research sheds light on the next steps of autonomous agent research with improved general problem-solving abilities.

In this work, we introduce Libra, a prototype model with a decoupled vision system on a large language model (LLM). The decoupled vision system decouples inner-modal modeling and cross-modal interaction, yielding unique visual information modeling and effective cross-modal comprehension. Libra is trained through discrete auto-regressive modeling on both vision and language inputs. Specifically, we incorporate a routed visual expert with a cross-modal bridge module into a pretrained LLM to route the vision and language flows during attention computing to enable different attention patterns in inner-modal modeling and cross-modal interaction scenarios. Experimental results demonstrate that the dedicated design of Libra achieves a strong MLLM baseline that rivals existing works in the image-to-text scenario with merely 50 million training data, providing a new perspective for future multimodal foundation models. Code is available at https://github.com/YifanXu74/Libra.

While large language models (LLMs) are increasingly being used for program synthesis, they lack the global view needed to develop useful abstractions; they generally predict programs one at a time, often repeating the same functionality. Generating redundant code from scratch is both inefficient and error-prone. To address this, we propose Refactoring for Generalizable Abstraction Learning (ReGAL), a gradient-free method for learning a library of reusable functions via code refactorization, i.e., restructuring code without changing its execution output. ReGAL learns from a small set of existing programs, iteratively verifying and refining its abstractions via execution. We find that the shared function libraries discovered by ReGAL make programs easier to predict across diverse domains. On five datasets – LOGO graphics generation, Date reasoning, TextCraft (a Minecraft-based text-game) MATH, and TabMWP – both open-source and proprietary LLMs improve in accuracy when predicting programs with REGAL functions. For CodeLlama-13B, REGAL results in absolute accuracy increases of 11.5% on LOGO, 26.1% on date understanding, and 8.1% on TextCraft, out-performing GPT-3.5 in two of three domains. Our analysis reveals REGAL’s abstractions encapsulate frequently-used subroutines as well as environment dynamics.

As Large Language Models (LLMs) become more integrated into our daily lives, it is crucial to identify and mitigate their risks, especially when the risks can have profound impacts on human users and societies. Guardrails, which filter the inputs or outputs of LLMs, have emerged as a core safeguarding technology. This position paper takes a deep look at current open-source solutions (Llama Guard, Nvidia NeMo, Guardrails AI), and discusses the challenges and the road towards building more complete solutions. Drawing on robust evidence from previous research, we advocate for a systematic approach to construct guardrails for LLMs, based on comprehensive consideration of diverse contexts across various LLMs applications. We propose employing socio-technical methods through collaboration with a multi-disciplinary team to pinpoint precise technical requirements, exploring advanced neural-symbolic implementations to embrace the complexity of the requirements, and developing verification and testing to ensure the utmost quality of the final product.

An important aspect in developing language models that interact with humans is aligning their behavior to be useful and unharmful for their human users. This is usually achieved by tuning the model in a way that enhances desired behaviors and inhibits undesired ones, a process referred to as alignment. In this paper, we propose a theoretical approach called Behavior Expectation Bounds (BEB) which allows us to formally investigate several inherent characteristics and limitations of alignment in large language models. Importantly, we prove that within the limits of this framework, for any behavior that has a finite probability of being exhibited by the model, there exist prompts that can trigger the model into outputting this behavior, with probability that increases with the length of the prompt. This implies that any alignment process that attenuates an undesired behavior but does not remove it altogether, is not safe against adversarial prompting attacks. Furthermore, our framework hints at the mechanism by which leading alignment approaches such as reinforcement learning from human feedback make the LLM prone to being prompted into the undesired behaviors. This theoretical result is being experimentally demonstrated in large scale by the so called contemporary "chatGPT jailbreaks", where adversarial users trick the LLM into breaking its alignment guardrails by triggering it into acting as a malicious persona. Our results expose fundamental limitations in alignment of LLMs and bring to the forefront the need to devise reliable mechanisms for ensuring AI safety.

In this work, we investigate the potential of large language models (LLMs) based agents to automate data science tasks, with the goal of comprehending task requirements, then building and training the best-fit machine learning models. Despite their widespread success, existing LLM agents are hindered by generating unreasonable experiment plans within this scenario. To this end, we present DS-Agent, a novel automatic framework that harnesses LLM agent and case-based reasoning (CBR). In the development stage, DS-Agent follows the CBR framework to structure an automatic iteration pipeline, which can flexibly capitalize on the expert knowledge from Kaggle, and facilitate consistent performance improvement through the feedback mechanism. Moreover, DS-Agent implements a low-resource deployment stage with a simplified CBR paradigm to adapt past successful solutions from the development stage for direct code generation, significantly reducing the demand on foundational capabilities of LLMs. Empirically, DS-Agent with GPT-4 achieves 100% success rate in the development stage, while attaining 36% improvement on average one pass rate across alternative LLMs in the deployment stage. In both stages, DS-Agent achieves the best rank in performance, costing $1.60 and \\$0.13 per run with GPT-4, respectively. Our data and code are open-sourced at https://github.com/guosyjlu/DS-Agent.

Planning is a fundamental property of human intelligence. Reasoning about asynchronous plans is challenging since it requires sequential and parallel planning to optimize time costs. Can large language models (LLMs) succeed at this task? Here, we present the first large-scale study investigating this question. We find that a representative set of closed and open-source LLMs, including GPT-4 and LLaMA-2, behave poorly when not supplied with illustrations about the task-solving process in our benchmark AsyncHow. We propose a novel technique called Plan Like a Graph (PLaG) that combines graphs with natural language prompts and achieves state-of-the-art results. We show that although PLaG can boost model performance, LLMs still suffer from drastic degradation when task complexity increases, highlighting the limits of utilizing LLMs for simulating digital devices. We see our study as an exciting step towards using LLMs as efficient autonomous agents. Our code and data are available at https://github.com/fangru-lin/graph-llm-asynchow-plan.

The question-answering (QA) capabilities of foundation models are highly sensitive to prompt variations, rendering their performance susceptible to superficial, non-meaning-altering changes. This vulnerability often stems from the model's preference or bias towards specific input characteristics, such as option position or superficial image features in multi-modal settings. We propose to rectify this bias directly in the model's internal representation. Our approach, SteerFair, finds the bias direction in the model's representation space and steers activation values away from it during inference. Specifically, we exploit the observation that bias often adheres to simple association rules, such as the spurious association between the first option and correctness likelihood. Next, we construct demonstrations of these rules from unlabeled samples and use them to identify the bias directions. We empirically show that SteerFair significantly reduces instruction-tuned model performance variance across prompt modifications on three benchmark tasks. Remarkably, our approach surpasses a supervised baseline with 100 labels by an average of 10.86% accuracy points and 12.95 score points and matches the performance with 500 labels.

Large language models (LLMs) have gained considerable attention for their excellent natural language processing capabilities. Nonetheless, these LLMs present many challenges, particularly in the realm of trustworthiness. This paper introduces TrustLLM, a comprehensive study of trustworthiness in LLMs, including principles for different dimensions of trustworthiness, established benchmark, evaluation, and analysis of trustworthiness for mainstream LLMs, and discussion of open challenges and future directions. Specifically, we first propose a set of principles for trustworthy LLMs that span eight different dimensions. Based on these principles, we further establish a benchmark across six dimensions including truthfulness, safety, fairness, robustness, privacy, and machine ethics. We then present a study evaluating 16 mainstream LLMs in TrustLLM, consisting of over 30 datasets. Our findings firstly show that in general trustworthiness and capability (i.e., functional effectiveness) are positively related. Secondly, our observations reveal that proprietary LLMs generally outperform most open-source counterparts in terms of trustworthiness, raising concerns about the potential risks of widely accessible open-source LLMs. However, a few open-source LLMs come very close to proprietary ones, suggesting that open-source models can achieve high levels of trustworthiness without additional mechanisms like moderator, offering valuable insights for developers in this field. Thirdly, it is important to note that some LLMs may be overly calibrated towards exhibiting trustworthiness, to the extent that they compromise their utility by mistakenly treating benign prompts as harmful and consequently not responding. Besides these observations, we've uncovered key insights into the multifaceted trustworthiness in LLMs. We emphasize the importance of ensuring transparency not only in the models themselves but also in the technologies that underpin trustworthiness. We advocate that the establishment of an AI alliance between industry, academia, the open-source community to foster collaboration is imperative to advance the trustworthiness of LLMs.

Tokenization is an understudied and often neglected component of modern LLMs. Most published works use a single tokenizer for all experiments, often borrowed from another model, without performing ablations or analysis to optimize tokenization. Moreover, the tokenizer is generally kept unchanged when fine-tuning a base model. In this paper, we show that the size, pre-tokenization regular expression, and training data of a tokenizer can significantly impact the model's generation speed, effective context size, memory usage, and downstream performance. We train specialized Byte-Pair Encoding code tokenizers, and conduct extensive ablations on the impact of tokenizer design on the performance of LLMs for code generation tasks such as HumanEval and MBPP, and provide recommendations for tokenizer hyper-parameters selection and switching the tokenizer in a pre-trained LLM. We perform our experiments on models trained from scratch and from pre-trained models, verifying their applicability to a wide range of use-cases. We find that when fine-tuning on more than 50 billion tokens, we can specialize the tokenizer of a pre-trained LLM to obtain large gains in generation speed and effective context size.

Trustworthiness is an essential prerequisite for the real-world application of large language models. In this paper, we focus on the trustworthiness of language models with respect to retrieval augmentation. Despite being supported with external evidence, retrieval-augmented generation still suffers from hallucinations, one primary cause of which is the conflict between contextual and parametric knowledge. We deem that retrieval-augmented language models have the inherent capabilities of supplying response according to both contextual and parametric knowledge. Inspired by aligning language models with human preference, we take the first step towards aligning retrieval-augmented language models to a status where it responds relying merely on the external evidence and disregards the interference of parametric knowledge. Specifically, we propose a reinforcement learning based algorithm Trustworthy-Alignment, theoretically and experimentally demonstrating large language models' capability of reaching a trustworthy status without explicit supervision on how to respond. Our work highlights the potential of large language models on exploring its intrinsic abilities by its own and expands the application scenarios of alignment from fulfilling human preference to creating trustworthy agents.

Instruction Tuning (IT), the process of training large language models (LLMs) using instruction-response pairs, has emerged as the predominant method for transforming base pre-trained LLMs into open-domain conversational agents. While IT has achieved notable success and widespread adoption, its limitations and shortcomings remain underexplored. In this paper, through rigorous experiments and an in-depth analysis of the changes LLMs undergo through IT, we reveal various limitations of IT. In particular, we show that (1) IT fails to enhance knowledge or skills in LLMs. LoRA fine-tuning is limited to learning response initiation and style tokens, and full-parameter fine-tuning leads to knowledge degradation. (2) Copying response patterns from IT datasets derived from knowledgeable sources leads to a decline in response quality. (3) Full-parameter fine-tuning increases hallucination by inaccurately borrowing tokens from conceptually similar instances in the IT dataset for generating responses. (4) Popular methods to improve IT do not lead to performance improvements over a simple LoRA fine-tuned model. Our findings reveal that responses generated solely from pre-trained knowledge consistently outperform responses by models that learn any form of new knowledge from IT on open-source datasets. We hope the insights and challenges revealed in this paper inspire future work in related directions.

We introduce Magicoder, a series of fully open-source (code, weights, and data) Large Language Models (LLMs) for code that significantly closes the gap with top code models while having no more than 7B parameters. Magicoder models are trained on 75K synthetic instruction data using OSS-Instruct, a novel approach to enlightening LLMs with open-source code snippets to generate diverse instruction data for code. Our main motivation is to mitigate the inherent bias of the synthetic data generated by LLMs through the wealth of open-source references for the production of more realistic and controllable data. The orthogonality of OSS-Instruct and other data generation methods like Evol-Instruct further enables us to build an enhanced MagicoderS. Both Magicoder and MagicoderS substantially outperform state-of-the-art code models with similar or even larger sizes on a wide range of coding benchmarks. Notably, MagicoderS-CL-7B based on CodeLlama even surpasses the prominent ChatGPT on HumanEval+ (66.5 vs. 65.9 in pass@1 ). Overall, OSS-Instruct opens a new direction for crafting diverse synthetic instruction data for code using abundant open-source references.

Understanding neural networks is challenging in part because of the dense, continuous nature of their hidden states. We explore whether we can train neural networks to have hidden states that are sparse, discrete, and more interpretable by quantizing their continuous features into what we call codebook features. Codebook features are produced by finetuning neural networks with vector quantization bottlenecks at each layer, producing a network whose hidden features are the sum of a small number of discrete vector codes chosen from a larger codebook. Surprisingly, we find that neural networks can operate under this extreme bottleneck with only modest degradation in performance. In addition, we can control a model's behavior by finding codes that activate on a desired behavior, then activating those same codes during generation. We first validate codebook features on a finite state machine dataset with far more hidden states than neurons. In this setting, our approach overcomes the superposition problem by assigning states to distinct codes, and we find that we can make the neural network behave as if it is in a different state by activating the code for that state. We then train Transformer language models with up to 410M parameters on two natural language datasets. We identify codes in these models representing diverse, disentangled concepts (ranging from negative emotions to months of the year) and find that we can guide the model to generate different topics and pronoun genders by activating these codes during inference. Overall, codebook features appear to be a promising unit of analysis and control for neural networks and interpretability. Our codebase and models are open-sourced at this URL.

We argue that auto-regressive LLMs cannot, by themselves, do planning or self-verification (which is after all a form of reasoning), and shed some light on the reasons for misunderstandings in the literature. We will also argue that LLMs should be viewed as universal approximate knowledge sources that have much more meaningful roles to play in planning/reasoning tasks beyond simple front-end/back-end format translators. We present a vision of LLM-Modulo Frameworks that combine the strengths of LLMs with external model-based verifiers in a tighter bi-directional interaction regime. We will show how the models driving the external verifiers themselves can be acquired with the help of LLMs. We will also argue that rather than simply pipelining LLMs and symbolic components, this LLM-Modulo Framework provides a better neuro-symbolic approach that offers tighter integration between LLMs and symbolic components, and allows extending the scope of model-based planning/reasoning regimes towards more flexible knowledge, problem and preference specifications.

Reinforcement Learning from Human Feedback (RLHF) is key to aligning Large Language Models (LLMs), typically paired with the Proximal Policy Optimization (PPO) algorithm. While PPO is a powerful method designed for general reinforcement learning tasks, it is overly sophisticated for LLMs, leading to laborious hyper-parameter tuning and significant computation burdens. To make RLHF efficient, we present ReMax, which leverages 3 properties of RLHF: fast simulation, deterministic transitions, and trajectory-level rewards. These properties are not exploited in PPO, making it less suitable for RLHF. Building on the renowned REINFORCE algorithm, ReMax does not require training an additional value model as in PPO and is further enhanced with a new variance reduction technique. ReMax offers several benefits over PPO: it is simpler to implement, eliminates more than 4 hyper-parameters in PPO, reduces GPU memory usage, and shortens training time. ReMax can save about 46% GPU memory than PPO when training a 7B model and enables training on A800-80GB GPUs without the memory-saving offloading technique needed by PPO. Applying ReMax to a Mistral-7B model resulted in a 94.78% win rate on the AlpacaEval leaderboard and a 7.739 score on MT-bench, setting a new SOTA for open-source 7B models. These results show the effectiveness of ReMax while addressing the limitations of PPO in LLMs.

As the number of large language models (LLMs) released to the public grows, there is a pressing need to understand the safety implications associated with these models learning from third-party custom finetuning data. We explore the behavior of LLMs finetuned on noisy custom data containing unsafe content, represented by datasets that contain biases, toxicity, and harmfulness, finding that while aligned LLMs can readily learn this unsafe content, they also tend to forget it more significantly than other examples when subsequently finetuned on safer content. Drawing inspiration from the discrepancies in forgetting, we introduce the “ForgetFilter” algorithm, which filters unsafe data based on how strong the model's forgetting signal is for that data. We demonstrate that the ForgetFilter algorithm ensures safety in customized finetuning without compromising downstream task performance, unlike sequential safety finetuning. ForgetFilter outperforms alternative strategies like replay and moral self-correction in curbing LLMs’ ability to assimilate unsafe content during custom finetuning, e.g. 75% lower than not applying any safety measures and 62% lower than using self-correction in toxicity score.

Recent LLM-driven visual agents mainly focus on solving image-based tasks, which limits their ability to understand dynamic scenes, making it far from real-life applications like guiding students in laboratory experiments and identifying their mistakes. Hence, this paper explores DoraemonGPT, a comprehensive and conceptually elegant system driven by LLMs to understand dynamic scenes. Considering the video modality better reflects the ever-changing nature of real-world scenarios, we exemplify DoraemonGPT as a video agent. Given a video with a question/task, DoraemonGPT begins by converting the input video into a symbolic memory that stores task-related attributes. This structured representation allows for spatial-temporal querying and reasoning by well-designed sub-task tools, resulting in concise intermediate results. Recognizing that LLMs have limited internal knowledge when it comes to specialized domains (e.g., analyzing the scientific principles underlying experiments), we incorporate plug-and-play tools to assess external knowledge and address tasks across different domains. Moreover, a novel LLM-driven planner based on Monte Carlo Tree Search is introduced to explore the large planning space for scheduling various tools. The planner iteratively finds feasible solutions by backpropagating the result's reward, and multiple solutions can be summarized into an improved final answer. We extensively evaluate DoraemonGPT's effectiveness on three benchmarks and several in-the-wild scenarios. Project page: https://z-x-yang.github.io/doraemon-gpt.

We present evidence of substantial benefit from efficient exploration in gathering human feedback to improve large language models. In our experiments, an agent sequentially generates queries while fitting a reward model to the feedback received. Our best-performing agent generates queries using double Thompson sampling, with uncertainty represented by an epistemic neural network. Our results demonstrate that efficient exploration enables high levels of performance with far fewer queries. Further, both uncertainty estimation and the choice of exploration scheme play critical roles.

Large context window is a desirable feature in large language models (LLMs). However, due to high fine-tuning costs, scarcity of long texts, and catastrophic values introduced by new token positions, current extended context windows are limited to around 128k tokens. This paper introduces LongRoPE that, for the first time, extends the context window of pre-trained LLMs to an impressive 2048k tokens, with up to only 1k fine-tuning steps at within 256k training lengths, while maintaining performance at the original short context window. This is achieved by three key innovations: (i) we identify and exploit two forms of non-uniformities in positional interpolation through an efficient search, providing a better initialization for fine-tuning and enabling an 8x extension in non-fine-tuning scenarios; (ii) we introduce a progressive extension strategy that first fine-tunes a 256k length LLM and then conducts a second positional interpolation on the fine-tuned extended LLM to achieve a 2048k context window; (iii) we readjust LongRoPE on 8k length to recover the short context window performance. Extensive experiments on LLaMA2 and Mistral across various tasks demonstrate the effectiveness of our method. Models extended via LongRoPE retain the original architecture with minor modifications to the positional embedding, and can reuse most pre-existing optimizations. Code is available at https://github.com/microsoft/LongRoPE

Harnessing the power of human-annotated data through Supervised Fine-Tuning (SFT) is pivotal for advancing Large Language Models (LLMs). In this paper, we delve into the prospect of growing a strong LLM out of a weak one without the need for acquiring additional human-annotated data. We propose a new fine-tuning method called Self-Play fIne-tuNing (SPIN), which starts from a supervised fine-tuned model. At the heart of SPIN lies a self-play mechanism, where the LLM refines its capability by playing against instances of itself. More specifically, the LLM generates its own training data from its previous iterations, refining its policy by discerning these self-generated responses from those obtained from human-annotated data. Our method progressively elevates the LLM from a nascent model to a formidable one, unlocking the full potential of human-annotated demonstration data for SFT. Theoretically, we prove that the global optimum to the training objective function of our method is achieved only when the LLM policy aligns with the target data distribution. Empirically, we evaluate our method on several benchmark datasets including the HuggingFace Open LLM Leaderboard, MT-Bench, and datasets from Big-Bench. Our results show that SPIN can significantly improve the LLM's performance across a variety of benchmarks and even outperform models trained through direct preference optimization (DPO) supplemented with extra GPT-4 preference data. This sheds light on the promise of self-play, enabling the achievement of human-level performance in LLMs without the need for expert opponents.

We address the challenge of utilizing large language models (LLMs) for complex embodied tasks, in the environment where decision-making systems operate timely on capacity-limited, off-the-shelf devices. We present DeDer, a framework for decomposing and distilling the embodied reasoning capabilities from LLMs to efficient, small language model (sLM)-based policies. In DeDer, the decision-making process of LLM-based strategies is restructured into a hierarchy with a reasoning-policy and planning-policy. The reasoning-policy is distilled from the data that is generated through the embodied in-context learning and self-verification of an LLM, so it can produce effective rationales. The planning-policy, guided by the rationales, can render optimized plans efficiently. In turn, DeDer allows for adopting sLMs for both policies, deployed on off-the-shelf devices. Furthermore, to enhance the quality of intermediate rationales, specific to embodied tasks, we devise the embodied knowledge graph, and to generate multiple rationales timely through a single inference, we also use the contrastively prompted attention model. Our experiments with the ALFRED benchmark demonstrate that DeDer surpasses leading language planning and distillation approaches, indicating the applicability and efficiency of sLM-based embodied policies derived through DeDer.

How do large language models (LLMs) obtain their answers? The ability to explain and control an LLM’s reasoning process is key for reliability, transparency, and future model developments. We propose SelfIE (Self-Interpretation of Embeddings), a framework that enables LLMs to interpret their own embeddings in natural language by leveraging their ability to respond to inquiries about a given passage. Capable of interpreting open-world concepts in the hidden embeddings, SelfIE reveals LLM internal reasoning in cases such as making ethical decisions, internalizing prompt injection, and recalling harmful knowledge. SelfIE’s text descriptions on hidden embeddings open avenues to control LLM reasoning. We propose Supervised Control, which allows editing open-ended concepts while only requiring gradient computation of individual layer. We extend RLHF to hidden embeddings and propose Reinforcement Control that erases harmful knowledge in LLM without supervision targets.

Due to the growing complexity of modern Integrated Circuits (ICs), there is a need for automated circuit design methods. Recent years have seen increasing research in hardware design language generation to facilitate the design process. In this work, we propose a Verilog generation framework, BetterV, which fine-tunes large language models (LLMs) on processed domain-specific datasets and incorporates generative discriminators for guidance on particular design demands. Verilog modules are collected, filtered, and processed from the internet to form a clean and abundant dataset. Instruct-tuning methods are specially designed to fine-tune the LLMs to understand knowledge about Verilog. Furthermore, data are augmented to enrich the training set and are also used to train a generative discriminator on particular downstream tasks, providing guidance for the LLMs to optimize Verilog implementation. BetterV has the ability to generate syntactically and functionally correct Verilog, outperforming GPT-4 on the VerilogEval benchmark. With the help of task-specific generative discriminators, BetterV achieves remarkable improvements on various electronic design automation (EDA) downstream tasks, including netlist node reduction for synthesis and verification runtime reduction with Boolean Satisfiability (SAT) solving.

In large language model training, input documents are typically concatenated together and then split into sequences of equal length to avoid padding tokens. Despite its efficiency, the concatenation approach compromises data integrity—it inevitably breaks many documents into incomplete pieces, leading to excessive truncations that hinder the model from learning to compose logically coherent and factually consistent content that is grounded on the complete context. To address the issue, we propose Best-fit Packing, a scalable and efficient method that packs documents into training sequences through length-aware combinatorial optimization. Our method completely eliminates unnecessary truncations while retaining the same training efficiency as concatenation. Empirical results from both text and code pre-training show that our method achieves superior performance (e.g., +4.7% on reading comprehension; +16.8% in context following; and +9.2% on program synthesis), and reduces closed-domain hallucination effectively by up to 58.3%.

While Large Language Models’ (LLMs) coding capabilities have advanced rapidly, corresponding evaluation benchmarks on real-world programming setups are yet to catch up. Building a scalable and interactive testbed for evaluating general-purpose AI coding agents for real-world code has been challenging, particularly due to a lack of high-quality test suites available. In this paper, we present Repository to Environment (R2E), a framework that can turn any GitHub repository into a test environment to evaluate the performance of code-generating systems, both static and interactive. R2E is powered by a synergistic combination of program analysis and LLMs to construct equivalence test harnesses for any GitHub function. We instantiate our framework to build the first large-scale benchmark, R2E-Eval1, for building realistic environments for AI coding assistants. Our results demonstrate that even when SOTA models cannot generate correct solutions with advanced prompting techniques, they can effectively use environment feedback highlighting the need to move from static functional coding to interactive programming paradigm. We hope that our framework (and the instantiated benchmark) can motivate research directions by providing web-scale open-ended coding environments. R2E code is available at https://r2e.dev/

Knowledge distillation (KD) is widely used for compressing a teacher model to a smaller student model, reducing its inference cost and memory footprint while preserving model capabilities. However, current KD methods for auto-regressive sequence models (e.g., large language models) suffer from missing a standardized objective function. Moreover, the recent use of student-generated outputs to address training-inference mismatches has significantly escalated computational costs. To tackle these issues, we introduce DistiLLM, a more effective and efficient KD framework for auto-regressive language models. DistiLLM comprises two components: (1) a novel skew Kullback-Leibler divergence loss, where we unveil and leverage its theoretical properties, and (2) an adaptive off-policy approach designed to enhance the efficiency in utilizing student-generated outputs. Extensive experiments, including instruction-following tasks, demonstrate the effectiveness of DistiLLM in building high-performing student models while achieving up to 4.3$\times$ speedup compared to recent KD methods.

There is increasing interest in using LLMs as decision-making "agents". Doing so includes many degrees of freedom: which model should be used; how should it be prompted; should it be asked to introspect, conduct chain-of-thought reasoning, etc? Settling these questions---and more broadly, determining whether an LLM agent is reliable enough to be trusted---requires a methodology for assessing such an agent's economic rationality. In this paper, we provide one. We begin by surveying the economic literature on rational decision making, taxonomizing a large set of fine-grained "elements" that an agent should exhibit, along with dependencies between them. We then propose a benchmark distribution that quantitatively scores an LLMs performance on these elements and, combined with a user-provided rubric, produces a "rationality report card". Finally, we describe the results of a large-scale empirical experiment with 14 different LLMs, characterizing the both current state of the art and the impact of different model sizes on models' ability to exhibit rational behavior.

It is well known that LLMs cannot generalize well to long contexts whose lengths are larger than the training sequence length. This poses challenges when employing LLMs for processing long input sequences during inference. In this work, we argue that LLMs themselves have inherent capabilities to handles s long contexts without fine-tuning. To achieve this goal, we propose SelfExtend to extend the context window of LLMs by constructing bi-level attention information: the grouped attention and the neighbor attention. The grouped attention captures the dependencies among tokens that are far apart, while neighbor attention captures dependencies among adjacent tokens within a specified range. The two-level attentions are computed based on the original model's self-attention mechanism during inference. With minor code modification, our SelfExtend can effortlessly extend existing LLMs' context window without any fine-tuning. We conduct comprehensive experiments on multiple benchmarks and the results show that our SelfExtend can effectively extend existing LLMs' context window length.

Vision-language models (VLMs) have emerged as formidable tools, showing their strong capability in handling various open-vocabulary tasks in image recognition, text-driven visual content generation, and visual chatbots, to name a few. In recent years, considerable efforts and resources have been devoted to adaptation methods for improving downstream performance of VLMs, particularly on parameter-efficient fine-tuning methods like prompt learning. However, a crucial aspect that has been largely overlooked is the confidence calibration problem in fine-tuned VLMs, which could greatly reduce reliability when deploying such models in the real world. This paper bridges the gap by systematically investigating the confidence calibration problem in the context of prompt learning and reveals that existing calibration methods are insufficient to address the problem, especially in the open-vocabulary setting. To solve the problem, we present a simple and effective approach called Distance-Aware Calibration (DAC), which is based on scaling the temperature using as guidance the distance between predicted text labels and base classes. The experiments with 7 distinct prompt learning methods applied across 11 diverse downstream datasets demonstrate the effectiveness of DAC, which achieves high efficacy without sacrificing the inference speed.

The last decade has seen blossoming research in deep learning theory attempting to answer, ``Why does deep learning generalize?" A powerful shift in perspective precipitated this progress: the study of overparametrized models in the interpolation regime. In this paper, we argue that another perspective shift is due, since some of the desirable qualities of LLMs are not a consequence of good statistical generalization and require a separate theoretical explanation. Our core argument relies on the observation that AR probabilistic models are inherently non-identifiable: models zero or near-zero KL divergence apart---thus, equivalent test loss---can exhibit markedly different behaviors. We support our position with mathematical examples and empirical observations, illustrating why non-identifiability has practical relevance through three case studies: (1) the non-identifiability of zero-shot rule extrapolation; (2) the approximate non-identifiability of in-context learning; and (3) the non-identifiability of fine-tunability. We review promising research directions focusing on LLM-relevant generalization measures, transferability, and inductive biases.

Recently, there has been a widespread proliferation of "expert" language models that are specialized to a specific task or domain through parameter-efficient fine-tuning. How can we recycle large collections of expert language models to improve zero-shot generalization to unseen tasks? In this work, we propose $\textbf{P}$ost-$\textbf{H}$oc $\textbf{A}$daptive $\textbf{T}$okenwise $\textbf{G}$ating $\textbf{O}$ver an $\textbf{O}$cean of $\textbf{S}$pecialized $\textbf{E}$xperts (**PHATGOOSE**), which learns to route among specialized modules that were produced through parameter-efficient fine-tuning. Unlike past methods that learn to route among specialized models, PHATGOOSE explores the possibility that zero-shot generalization will be improved if different experts can be adaptively chosen for each token and at each layer in the model. Crucially, our method is *post-hoc* - it does not require simultaneous access to the datasets used to create the specialized models and only requires a modest amount of additional compute after each expert model is trained. In experiments covering a range of specialized model collections and zero-shot generalization benchmarks, we find that PHATGOOSE outperforms past methods for post-hoc routing and, in some cases, outperforms explicit multitask training (which requires simultaneous data access). To better understand the routing strategy learned by PHATGOOSE, we perform qualitative experiments to validate that PHATGOOSE's performance stems from its ability to make adaptive per-token and per-module expert choices.

Fine-tuning and inference with large Language Models (LM) are generally known to be expensive. Parameter-efficient fine-tuning over pretrained LMs reduces training memory by updating a small number of LM parameters but does not improve inference efficiency. Structured pruning improves LM inference efficiency by removing consistent parameter blocks, yet often increases training memory and time. To improve both training and inference efficiency, we introduce APT that adaptively *prunes* and *tunes* parameters for the LMs. At the early stage of fine-tuning, APT dynamically adds *salient* tuning parameters for fast and accurate convergence while discarding unimportant parameters for efficiency. Compared to baselines, our experiments show that APT maintains up to 98% task performance when pruning RoBERTa and T5 models with 40% parameters left while keeping 86.4% LLaMA models' performance with 70% parameters remaining. Furthermore, APT speeds up LMs' fine-tuning by up to 8$\times$ and reduces large LMs' memory training footprint by up to 70%. Our code and models are publicly available at https://github.com/ROIM1998/APT.

Recently, considerable efforts have been directed towards compressing Large Language Models (LLMs), which showcase groundbreaking capabilities across diverse applications but entail significant deployment costs due to their large sizes. Meanwhile, much less attention has been given to mitigating the costs associated with deploying multiple LLMs of varying sizes despite its practical significance. Thus, this paper introduces any-precision LLM, extending the concept of any-precision DNN to LLMs. Addressing challenges in any-precision LLM, we propose a lightweight method for any-precision quantization of LLMs, leveraging a post-training quantization framework, and develop a specialized software engine for its efficient serving. As a result, our solution significantly reduces the high costs of deploying multiple, different-sized LLMs by overlaying LLMs quantized to varying bit-widths, such as 3, 4, ..., $n$ bits, into a memory footprint comparable to a single $n$-bit LLM. All the supported LLMs with varying bit-widths demonstrate state-of-the-art model quality and inference throughput, proving itself to be a compelling option for deployment of multiple, different-sized LLMs.

We propose Stacked Deep Sets and Quantile Pooling for learning tasks on set data. We introduce Quantile Pooling, a novel permutation-invariant pooling operation that synergizes max and average pooling. Just like max pooling, quantile pooling emphasizes the most salient features of the data. Like average pooling, it captures the overall distribution and subtle features of the data. Like both, it is lightweight and fast. We demonstrate the effectiveness of our approach in a variety of tasks, showing that quantile pooling can outperform both max and average pooling in each of their respective strengths. We also introduce a variant of deep set networks that is more expressive and universal. While Quantile Pooling balances robustness and sensitivity, Stacked Deep Sets enhances learning with depth.

Abstract visual reasoning is a characteristically human ability, allowing the identification of relational patterns that are abstracted away from object features, and the systematic generalization of those patterns to unseen problems. Recent work has demonstrated strong systematic generalization in visual reasoning tasks involving multi-object inputs, through the integration of slot-based methods used for extracting object-centric representations coupled with strong inductive biases for relational abstraction. However, this approach was limited to problems containing a single rule, and was not scalable to visual reasoning problems containing a large number of objects. Other recent work proposed Abstractors, an extension of Transformers that incorporates strong relational inductive biases, thereby inheriting the Transformer's scalability and multi-head architecture, but it has yet to be demonstrated how this approach might be applied to multi-object visual inputs. Here we combine the strengths of the above approaches and propose Slot Abstractors, an approach to abstract visual reasoning that can be scaled to problems involving a large number of objects and multiple relations among them. The approach displays state-of-the-art performance across four abstract visual reasoning tasks, as well as an abstract reasoning task involving real-world images.

Though feature-alignment based Domain Adaptive Object Detection (DAOD) methods have achieved remarkable progress, they ignore the source bias issue, i.e., the detector tends to acquire more source-specific knowledge, impeding its generalization capabilities in the target domain. Furthermore, these methods face a more formidable challenge in achieving consistent classification and localization in the target domain compared to the source domain. To overcome these challenges, we propose a novel Distillation-based Source Debiasing (DSD) framework for DAOD, which can distill domain-agnostic knowledge from a pre-trained teacher model, improving the detector's performance on both domains. In addition, we design a Target-Relevant Object Localization Network (TROLN), which can mine target-related localization information from source and target-style mixed data. Accordingly, we present a Domain-aware Consistency Enhancing (DCE) strategy, in which these information are formulated into a new localization representation to further refine classification scores in the testing stage, achieving a harmonization between classification and localization. Extensive experiments have been conducted to manifest the effectiveness of this method, which consistently improves the strong baseline by large margins, outperforming existing alignment-based works.

In adversarial defense, adversarial purification can be viewed as a special generation task with the purpose to remove adversarial attacks and diffusion models excel in adversarial purification for their strong generative power. With different predetermined generation requirements, various types of guidance have been proposed, but few of them focuses on adversarial purification. In this work, we propose to guide diffusion models for adversarial purification using contrastive guidance. We theoretically derive the proper noise level added in the forward process diffusion models for adversarial purification from a feature learning perspective. For the reverse process, it is implied that the role of contrastive loss guidance is to facilitate the evolution towards the signal direction. From the theoretical findings and implications, we design the forward process with the proper amount of Gaussian noise added and the reverse process with the gradient of contrastive loss as the guidance of diffusion models for adversarial purification. Empirically, extensive experiments on CIFAR-10, CIFAR-100, the German Traffic Sign Recognition Benchmark and ImageNet datasets with ResNet and WideResNet classifiers show that our method outperforms most of current adversarial training and adversarial purification methods by a large improvement.

Recent work provides promising evidence that Physics-Informed Neural Networks (PINN) can efficiently solve partial differential equations (PDE). However, previous works have failed to provide guarantees on the *worst-case* residual error of a PINN across the spatio-temporal domain - a measure akin to the tolerance of numerical solvers - focusing instead on point-wise comparisons between their solution and the ones obtained by a solver on a set of inputs. In real-world applications, one cannot consider tests on a finite set of points to be sufficient grounds for deployment, as the performance could be substantially worse on a different set. To alleviate this issue, we establish guaranteed error-based conditions for PINNs over their *continuous* applicability domain. To verify the extent to which they hold, we introduce $\partial$-CROWN: a general, efficient and scalable post-training framework to bound PINN residual errors. We demonstrate its effectiveness in obtaining tight certificates by applying it to two classically studied PINNs -- Burgers' and Schrödinger's equations --, and two more challenging ones with real-world applications -- the Allan-Cahn and Diffusion-Sorption equations.

We study the problem of training an unbiased and accurate model given a dataset with multiple biases. This problem is challenging since the multiple biases cause multiple undesirable shortcuts during training, and even worse, mitigating one may exacerbate the other. We propose a novel training method to tackle this challenge. Our method first groups training data so that different groups induce different shortcuts, and then optimizes a linear combination of group-wise losses while adjusting their weights dynamically to alleviate conflicts between the groups in performance; this approach, rooted in the multi-objective optimization theory, encourages to achieve the minimax Pareto solution. We also present a new benchmark with multiple biases, dubbed MultiCelebA, for evaluating debiased training methods under realistic and challenging scenarios. Our method achieved the best on three datasets with multiple biases, and also showed superior performance on conventional single-bias datasets.

Attention is at the heart of the popular Transformer architecture, yet suffers from quadratic time and memory complexity. In a recent significant development, FlashAttention shows that the I/O complexity of attention is the true bottleneck in scaling Transformers. Given two levels of memory hierarchy, a fast cache (e.g. GPU on-chip SRAM) where computation happens and a slow memory (e.g. GPU high-bandwidth memory) where the data resides, the I/O complexity measures the number of accesses to the slow memory. FlashAttention is an I/O-aware algorithm for self-attention that requires $\frac{N^2d^2}{M}$ I/O operations where $N$ is the dimension of the attention matrix, $d$ is the head-dimension and $M$ is the size of cache. Naturally, to further reduce the computational costs of Attention, the authors ask the question: is FlashAttention's I/O complexity optimal for every value of $M$? We resolve the above question in its full generality by showing an I/O complexity lower bound that matches the upper bound provided by FlashAttention for any values of $M \geq d^2$ within any constant factors. Moreover, our lower bounds do not rely on using combinatorial matrix multiplication for computing the attention matrix: even if one uses fast matrix multiplication, the above I/O complexity bounds cannot be improved. Further, we give a better algorithm with lower I/O complexity for $M < d^2$, and show that it is optimal for combinatorial algorithms. We do so by introducing a new communication complexity protocol for matrix compression, and connecting communication complexity to I/O complexity. We believe this connection could be of independent interest and will find more applications in proving I/O complexity lower bounds in future.

Understanding the reasons behind the exceptional success of transformers requires a better analysis of why attention layers are suitable for NLP tasks. In particular, such tasks require predictive models to capture contextual meaning which often depends on one or few words, even if the sentence is long. Our work studies this key property, dubbed _word sensitivity_ (WS), in the prototypical setting of random features. We show that attention layers enjoy high WS, namely, there exists a vector in the space of embeddings that largely perturbs the random attention features map. The argument critically exploits the role of the softmax in the attention layer, highlighting its benefit compared to other activations (e.g., ReLU). In contrast, the WS of standard random features is of order $1/\sqrt{n}$, $n$ being the number of words in the textual sample, and thus it decays with the length of the context. We then translate these results on the word sensitivity into generalization bounds: due to their low WS, random features provably cannot learn to distinguish between two sentences that differ only in a single word; in contrast, due to their high WS, random attention features have higher generalization capabilities. We validate our theoretical results with experimental evidence over the BERT-Base word embeddings of the imdb review dataset.

No free lunch theorems for supervised learning state that no learner can solve all problems or that all learners achieve exactly the same accuracy on average over a uniform distribution on learning problems. Accordingly, these theorems are often referenced in support of the notion that individual problems require specially tailored inductive biases. While virtually all uniformly sampled datasets have high complexity, real-world problems disproportionately generate low-complexity data, and we argue that neural network models share this same preference, formalized using Kolmogorov complexity. Notably, we show that architectures designed for a particular domain, such as computer vision, can compress datasets on a variety of seemingly unrelated domains. Our experiments show that pre-trained and even randomly initialized language models prefer to generate low-complexity sequences. Whereas no free lunch theorems seemingly indicate that individual problems require specialized learners, we explain how tasks that often require human intervention such as picking an appropriately sized model when labeled data is scarce or plentiful can be automated into a single learning algorithm. These observations justify the trend in deep learning of unifying seemingly disparate problems with an increasingly small set of machine learning models.

Abductive learning models (ABL) and neural-symbolic predictive models (NeSy) have been recently shown effective, as they allow us to infer labels that are consistent with some prior knowledge by reasoning over high-level concepts extracted from sub-symbolic inputs. However, their generalization ability is affected by reasoning shortcuts: high accuracy on given targets but leveraging intermediate concepts with unintended semantics. Although there have been techniques to alleviate reasoning shortcuts, theoretical efforts on this issue remain to be limited. This paper proposes a simple and effective analysis to quantify harm caused by it and how can mitigate it. We quantify three main factors in how NeSy algorithms are affected by reasoning shortcuts: the complexity of the knowledge base, the sample size, and the hypothesis space. In addition, we demonstrate that ABL can reduce shortcut risk by selecting specific distance functions in consistency optimization, thereby demonstrating its potential and approach to solving shortcut problems. Empirical studies demonstrate the rationality of the analysis. Moreover, the proposal is suitable for many ABL and NeSy algorithms and can be easily extended to handle other cases of reasoning shortcuts.

The recent theoretical analysis of deep neural networks in their infinite-width limits has deepened our understanding of initialisation, feature learning, and training of those networks, and brought new practical techniques for finding appropriate hyperparameters, learning network weights, and performing inference. In this paper, we broaden this line of research by showing that this infinite-width analysis can be extended to the Jacobian of a deep neural network. We show that a multilayer perceptron (MLP) and its Jacobian at initialisation jointly converge to a Gaussian process (GP) as the widths of the MLP's hidden layers go to infinity and characterise this GP. We also prove that in the infinite-width limit, the evolution of the MLP under the so-called robust training (i.e., training with a regulariser on the Jacobian) is described by a linear first-order ordinary differential equation that is determined by a variant of the Neural Tangent Kernel. We experimentally show the relevance of our theoretical claims to wide finite networks, and empirically analyse the properties of kernel regression solution to obtain an insight into Jacobian regularisation.

Continuously learning a variety of audio-video semantics over time is crucial for audio-related reasoning tasks in our ever-evolving world. However, this is a nontrivial problem and poses two critical challenges: sparse spatio-temporal correlation between audio-video pairs and multimodal correlation overwriting that forgets audio-video relations. To tackle this problem, we propose a new continual audio-video pre-training method with two novel ideas: (1) Localized Patch Importance Scoring: we introduce a multimodal encoder to determine the importance score for each patch, emphasizing semantically intertwined audio-video patches. (2) Replay-guided Correlation Assessment: to reduce the corruption of previously learned audiovisual knowledge due to drift, we propose to assess the correlation of the current patches on the past steps to identify the patches exhibiting high correlations with the past steps. Based on the results from the two ideas, we perform probabilistic patch selection for effective continual audio-video pre-training. Experimental validation on multiple benchmarks shows that our method achieves a $3.69\%$p of relative performance gain in zero-shot retrieval tasks compared to strong continual learning baselines, while reducing memory consumption by $\sim 45 \%$.

Self-supervised learning of image representations by predicting future frames is a promising direction but still remains a challenge. This is because of the under-determined nature of frame prediction; multiple potential futures can arise from a single current frame. To tackle this challenge, in this paper, we revisit the idea of stochastic video generation that learns to capture uncertainty in frame prediction and explore its effectiveness for representation learning. Specifically, we design a framework that trains a stochastic frame prediction model to learn temporal information between frames. Moreover, to learn dense information within each frame, we introduce an auxiliary masked image modeling objective along with a shared decoder architecture. We find this architecture allows for combining both objectives in a synergistic and compute-efficient manner. We demonstrate the effectiveness of our framework on a variety of tasks from video label propagation and vision-based robot learning domains, such as video segmentation, pose tracking, vision-based robotic locomotion, and manipulation tasks. Code is available on the project webpage: https://sites.google.com/view/2024rsp.

Supervised contrastive representation learning has been shown to be effective in various transfer learning scenarios. However, while asymmetric non-contrastive learning (ANCL) often outperforms its contrastive learning counterpart in self-supervised representation learning, the extension of ANCL to supervised scenarios is less explored. To bridge the gap, we study ANCL for supervised representation learning, coined SupSiam and SupBYOL, leveraging labels in ANCL to achieve better representations. The proposed supervised ANCL framework improves representation learning while avoiding collapse. Our analysis reveals that providing supervision to ANCL reduces intra-class variance, and the contribution of supervision should be adjusted to achieve the best performance. Experiments demonstrate the superiority of supervised ANCL across various datasets and tasks. The code is available at: https://github.com/JH-Oh-23/Sup-ANCL.

Masked Image Modeling (MIM) is a promising self-supervised learning approach that enables learning from unlabeled images. Despite its recent success, learning good representations through MIM remains challenging because it requires predicting the right semantic content in accurate locations. For example, given an incomplete picture of a dog, we can guess that there is a tail, but we cannot determine its exact location. In this work, we propose to incorporate location uncertainty to MIM by using stochastic positional embeddings (StoP). Specifically, we condition the model on stochastic masked token positions drawn from a gaussian distribution. We show that using StoP reduces overfitting to location features and guides the model toward learning features that are more robust to location uncertainties. Quantitatively, using StoP improves downstream MIM performance on a variety of downstream tasks. For example, linear probing on ImageNet using ViT-B is improved by $+1.7\%$, and by $2.5\%$ for ViT-H using 1% of the data.

This paper introduces a novel approach to improving the training stability of self-supervised learning (SSL) methods by leveraging a non-parametric memory of seen concepts. The proposed method involves augmenting a neural network with a memory component to stochastically compare current image views with previously encountered concepts. Additionally, we introduce stochastic memory blocks to regularize training and enforce consistency between image views. We extensively benchmark our method on many vision tasks, such as linear probing, transfer learning, few-shot classification, and image retrieval on many datasets. The experimental results consolidate the effectiveness of the proposed approach in achieving stable SSL training without additional regularizers while learning highly transferable representations and requiring less computing time and resources.

Entropy minimization (EM) is frequently used to increase the accuracy of classification models when they're faced with new data at test time. EM is a self-supervised learning method that optimizes classifiers to assign even higher probabilities to their top predicted classes. In this paper, we analyze why EM works when adapting a model for a few steps and why it eventually fails after adapting for many steps. We show that, at first, EM causes the model to embed test images close to training images, thereby increasing model accuracy. After many steps of optimization, EM makes the model embed test images far away from the embeddings of training images, which results in a degradation of accuracy. Building upon our insights, we present a method for solving a practical problem: estimating a model's accuracy on a given arbitrary dataset without having access to its labels. Our method estimates accuracy by looking at how the embeddings of input images change as the model is optimized to minimize entropy. Experiments on 23 challenging datasets show that our method sets the SoTA with a mean absolute error of 5.75%, an improvement of 29.62% over the previous SoTA on this task. Our code is available at: https://github.com/oripress/EntropyEnigma

We introduce LaGTran, a novel framework that utilizes text supervision to guide robust transfer of discriminative knowledge from labeled source to unlabeled target data with domain gaps. While unsupervised adaptation methods have been established to address this problem, they show limitations in handling challenging domain shifts due to their exclusive operation within the pixel-space. Motivated by our observation that semantically richer text modality has more favorable transfer properties, we devise a transfer mechanism to use a source-trained text-classifier to generate predictions on the target text descriptions, and utilize these predictions as supervision for the corresponding images. Our approach driven by language guidance is surprisingly easy and simple, yet significantly outperforms all prior approaches on challenging datasets like GeoNet and DomainNet, validating its extreme effectiveness. To further extend the scope of our study beyond images, we introduce a new benchmark called Ego2Exo to study ego-exo transfer in videos and find that our language-aided approach LaGTran yields significant gains in this highly challenging and non-trivial transfer setting. Code, models, and proposed datasets are publicly available at https://tarun005.github.io/lagtran/.

Deep learning based methods for image reconstruction are state-of-the-art for a variety of imaging tasks. However, neural networks often perform worse if the training data differs significantly from the data they are applied to. For example, a model trained for accelerated magnetic resonance imaging (MRI) on one scanner performs worse on another scanner. In this work, we investigate the impact of the training data on a model's performance and robustness for accelerated MRI. We find that models trained on the combination of various data distributions, such as those obtained from different MRI scanners and anatomies, exhibit robustness equal or superior to models trained on the best single distribution for a specific target distribution. Thus training on such diverse data tends to improve robustness. Furthermore, training on such a diverse dataset does not compromise in-distribution performance, i.e., a model trained on diverse data yields in-distribution performance at least as good as models trained on the more narrow individual distributions. Our results suggest that training a model for imaging on a variety of distributions tends to yield a more effective and robust model than maintaining separate models for individual distributions.

Mixup is a highly successful technique to improve generalization by augmenting training data with combinations of random pairs. Selective mixup is a family of methods that apply mixup to specific pairs e.g. combining examples across classes or domains. Despite remarkable performance on benchmarks with distribution shifts, these methods are still poorly understood. We find that an overlooked aspect of selective mixup explains some of its success in a completely new light. The non-random selection of pairs affects the training distribution and improves generalization by means completely unrelated to the mixing. For example in binary classification, mixup across classes implicitly resamples the data to uniform class distribution - a classical solution to label shift. We verify empirically that this resampling explains some of the improvements reported in prior work. Theoretically, the effect relies on a ``regression toward the mean'', an accidental property we find in several datasets. Outcomes. We now better understand why selective mixup works. This lets us predict a yet-unknown failure mode and conditions where the method is detrimental. We also use the equivalence with resampling to design better variants that combine mixing and resampling effects.

Adversarial training has achieved substantial performance in defending image retrieval against adversarial examples. However, existing studies in deep metric learning (DML) still suffer from two major limitations: weak adversary and model collapse. In this paper, we address these two limitations by proposing Collapse-Aware TRIplet DEcoupling (CA-TRIDE). Specifically, TRIDE yields a stronger adversary by spatially decoupling the perturbation targets into the anchor and the other candidates. Furthermore, CA prevents the consequential model collapse, based on a novel metric, collapseness, which is incorporated into the optimization of perturbation. We also identify two drawbacks of the existing robustness metric in image retrieval and propose a new metric for a more reasonable robustness evaluation. Extensive experiments on three datasets demonstrate that CA-TRIDE outperforms existing defense methods in both conventional and new metrics. Codes are available at https://github.com/michaeltian108/CA-TRIDE.

The generalization bound is a crucial theoretical tool for assessing the generalizability of learning methods and there exist vast literatures on generalizability of normal learning, adversarial learning, and data poisoning. Unlike other data poison attacks, the backdoor attack has the special property that the poisoned triggers are contained in both the training set and the test set and the purpose of the attack is two-fold. To our knowledge, the generalization bound for the backdoor attack has not been established. In this paper, we fill this gap by deriving algorithm-independent generalization bounds in the clean-label backdoor attack scenario. Precisely, based on the goals of backdoor attack, we give upper bounds for the clean sample population errors and the poison population errors in terms of the empirical error on the poisoned training dataset. Furthermore, based on the theoretical result, a new clean-label backdoor attack is proposed that computes the poisoning trigger by combining adversarial noise and indiscriminate poison. We show its effectiveness in a variety of settings.

A key challenge that threatens the widespread use of neural networks in safety-critical applications is their vulnerability to adversarial attacks. In this paper, we study the second-order behavior of continuously differentiable deep neural networks, focusing on robustness against adversarial perturbations. First, we provide a theoretical analysis of robustness and attack certificates for deep classifiers by leveraging local gradients and upper bounds on the second derivative (curvature constant). Next, we introduce a novel algorithm to analytically compute provable upper bounds on the second derivative of neural networks. This algorithm leverages the compositional structure of the model to propagate the curvature bound layer-by-layer, giving rise to a scalable and modular approach. The proposed bound can serve as a differentiable regularizer to control the curvature of neural networks during training, thereby enhancing robustness. Finally, we demonstrate the efficacy of our method on classification tasks using the MNIST and CIFAR-10 datasets.

Benign overfitting is the phenomenon wherein none of the predictors in the hypothesis class can achieve perfect accuracy (i.e., non-realizable or noisy setting), but a model that interpolates the training data still achieves good generalization. A series of recent works aim to understand this phenomenon for regression and classification tasks using linear predictors as well as two-layer neural networks. In this paper, we study such a benign overfitting phenomenon in an adversarial setting. We show that under a distributional assumption, interpolating neural networks found using adversarial training generalize well despite inference-time attacks. Specifically, we provide convergence and generalization guarantees for adversarial training of two-layer networks (with smooth as well as non-smooth activation functions) showing that under moderate $\ell_2$ norm perturbation budget, the trained model has near-zero robust training loss and near-optimal robust generalization error. We support our theoretical findings with an empirical study on synthetic and real-world data.