Many improvements on GNNs can be deemed as operations on the spectrum of the underlying graph matrix, which motivates us to directly study the characteristics of the spectrum and their effects on GNN performance. By generalizing most existing GNN architectures, we show that the correlation issue caused by the unsmooth spectrum becomes the obstacle to leveraging more powerful graph filters as well as developing deep architectures, which therefore restricts GNNs' performance. Inspired by this, we propose the correlation-free architecture which naturally removes the correlation issue among different channels, making it possible to utilize more sophisticated filters within each channel. The final correlation-free architecture with more powerful filters consistently boosts the performance of learning graph representations. Code is available at https://github.com/qslim/gnn-spectrum.

We consider feature representation learning problem of molecular graphs. Graph Neural Networks have been widely used in feature representation learning of molecular graphs. However, most existing methods deal with molecular graphs individually while neglecting their connections, such as motif-level relationships. We propose a novel molecular graph representation learning method by constructing a heterogeneous motif graph to address this issue. In particular, we build a heterogeneous motif graph that contains motif nodes and molecular nodes. Each motif node corresponds to a motif extracted from molecules. Then, we propose a Heterogeneous Motif Graph Neural Network (HM-GNN) to learn feature representations for each node in the heterogeneous motif graph. Our heterogeneous motif graph also enables effective multi-task learning, especially for small molecular datasets. To address the potential efficiency issue, we propose to use an edge sampler, which can significantly reduce computational resources usage. The experimental results show that our model consistently outperforms previous state-of-the-art models. Under multi-task settings, the promising performances of our methods on combined datasets shed light on a new learning paradigm for small molecular datasets. Finally, we show that our model achieves similar performances with significantly less computational resources by using our edge sampler.

To deal with ambiguities in partial label learning (PLL), state-of-the-art strategies implement disambiguations by identifying the ground-truth label directly from the candidate label set. However, these approaches usually take the label that incurs a minimal loss as the ground-truth label or use the weight to represent which label has a high likelihood to be the ground-truth label. Little work has been done to investigate from the perspective of how a candidate label changing a predictive model. In this paper, inspired by influence function, we develop a novel PLL framework called Partial Label Learning via Label Influence Function (PLL-IF). Moreover, we implement the framework with two specific representative models, an SVM model and a neural network model, which are called PLL-IF+SVM and PLL-IF+NN method respectively. Extensive experiments conducted on various datasets demonstrate the superiorities of the proposed methods in terms of prediction accuracy, which in turn validates the effectiveness of the proposed PLL-IF framework.

The statistical characteristics of instance-label pairs often change with time in practical scenarios of supervised classification. Conventional learning techniques adapt to such concept drift accounting for a scalar rate of change by means of a carefully chosen learning rate, forgetting factor, or window size. However, the time changes in common scenarios are multidimensional, i.e., different statistical characteristics often change in a different manner. This paper presents adaptive minimax risk classifiers (AMRCs) that account for multidimensional time changes by means of a multivariate and high-order tracking of the time-varying underlying distribution. In addition, differently from conventional techniques, AMRCs can provide computable tight performance guarantees. Experiments on multiple benchmark datasets show the classification improvement of AMRCs compared to the state-of-the-art and the reliability of the presented performance guarantees.

Robust overfitting widely exists in adversarial training of deep networks. The exact underlying reasons for this are still not completely understood. Here, we explore the causes of robust overfitting by comparing the data distribution of non-overfit (weak adversary) and overfitted (strong adversary) adversarial training, and observe that the distribution of the adversarial data generated by weak adversary mainly contain small-loss data. However, the adversarial data generated by strong adversary is more diversely distributed on the large-loss data and the small-loss data. Given these observations, we further designed data ablation adversarial training and identify that some small-loss data which are not worthy of the adversary strength cause robust overfitting in the strong adversary mode. To relieve this issue, we propose minimum loss constrained adversarial training (MLCAT): in a minibatch, we learn large-loss data as usual, and adopt additional measures to increase the loss of the small-loss data. Technically, MLCAT hinders data fitting when they become easy to learn to prevent robust overfitting; philosophically, MLCAT reflects the spirit of turning waste into treasure and making the best use of each adversarial data; algorithmically, we designed two realizations of MLCAT, and extensive experiments demonstrate that MLCAT can eliminate robust overfitting and further boost adversarial robustness.

This article introduces a random matrix framework for the analysis of clustering on high-dimensional data streams, a particularly relevant setting for a more sober processing of large amounts of data with limited memory and energy resources. Assuming data $\mathbf{x}_1, \mathbf{x}_2, \ldots$ arrives as a continuous flow and a small number $L$ of them can be kept in the learning pipeline, one has only access to the diagonal elements of the Gram kernel matrix: $\left[ \mathbf{K}_L \right]_{i, j} = \frac{1}{p} \mathbf{x}_i^\top \mathbf{x}_j \mathbf{1}_{\left\lvert i - j \right\rvert < L}$. Under a large-dimensional data regime, we derive the limiting spectral distribution of the banded kernel matrix $\mathbf{K}_L$ and study its isolated eigenvalues and eigenvectors, which behave in an unfamiliar way. We detail how these results can be used to perform efficient online kernel spectral clustering and provide theoretical performance guarantees. Our findings are empirically confirmed on image clustering tasks. Leveraging on optimality results of spectral methods for clustering, this work offers insights on efficient online clustering techniques for high-dimensional data.

Decision trees and random forests (RF) are a cornerstone of modern machine learning practice. Due to their tendency to overfit, trees are typically regularized by a variety of techniques that modify their structure (e.g. pruning). We introduce Hierarchical Shrinkage (HS), a post-hoc algorithm which regularizes the tree not by altering its structure, but by shrinking the prediction over each leaf toward the sample means over each of its ancestors, with weights depending on a single regularization parameter and the number of samples in each ancestor. Since HS is a post-hoc method, it is extremely fast, compatible with any tree-growing algorithm and can be used synergistically with other regularization techniques. Extensive experiments over a wide variety of real-world datasets show that HS substantially increases the predictive performance of decision trees even when used in conjunction with other regularization techniques. Moreover, we find that applying HS to individual trees in a RF often improves its accuracy and interpretability by simplifying and stabilizing decision boundaries and SHAP values. We further explain HS by showing that it to be equivalent to ridge regression on a basis that is constructed of decision stumps associated to the internal nodes of a tree. All code and models are released in a full-fledged package available on Github

Standard uniform convergence results bound the generalization gap of the expected loss over a hypothesis class. The emergence of risk-sensitive learning requires generalization guarantees for functionals of the loss distribution beyond the expectation. While prior works specialize in uniform convergence of particular functionals, our work provides uniform convergence for a general class of H\"older risk functionals for which the closeness in the Cumulative Distribution Function (CDF) entails closeness in risk. We establish the first uniform convergence results for estimating the CDF of the loss distribution, which yield uniform convergence guarantees that hold simultaneously both over a class of H\"older risk functionals and over a hypothesis class. Thus licensed to perform empirical risk minimization, we develop practical gradient-based methods for minimizing distortion risks (widely studied subset of H\"older risks that subsumes the spectral risks, including the mean, conditional value at risk, cumulative prospect theory risks, and others) and provide convergence guarantees. In experiments, we demonstrate the efficacy of our learning procedure, both in settings where uniform convergence results hold and in high-dimensional settings with deep networks.

Tabular datasets with low-sample-size or many variables are prevalent in biomedicine. Practitioners in this domain prefer linear or tree-based models over neural networks since the latter are harder to interpret and tend to overfit when applied to tabular datasets. To address these neural networks' shortcomings, we propose an intrinsically interpretable network for heterogeneous biomedical data. We design a locally sparse neural network where the local sparsity is learned to identify the subset of most relevant features for each sample. This sample-specific sparsity is predicted via a gating network, which is trained in tandem with the prediction network. By forcing the model to select a subset of the most informative features for each sample, we reduce model overfitting in low-sample-size data and obtain an interpretable model. We demonstrate that our method outperforms state-of-the-art models when applied to synthetic or real-world biomedical datasets using extensive experiments. Furthermore, the proposed framework dramatically outperforms existing schemes when evaluating its interpretability capabilities. Finally, we demonstrate the applicability of our model to two important biomedical tasks: survival analysis and marker gene identification.

Label-specific features serve as an effective strategy to facilitate multi-label classification, which account for the distinct discriminative properties of each class label via tailoring its own features. Existing approaches implement this strategy in a quite straightforward way, i.e. finding the most pertinent and discriminative features for each class label and directly inducing classifiers on constructed label-specific features. In this paper, we propose a dual perspective for label-specific feature learning, where label-specific discriminative properties are considered by identifying each label’s own non-informative features and making the discrimination process immutable to variations of these features. To instantiate it, we present a perturbation-based approach DELA to provide classifiers with label-specific immutability on simultaneously identified non-informative features, which is optimized towards a probabilistically-relaxed expected risk minimization problem. Comprehensive experiments on 10 benchmark data sets show that our approach outperforms the state-of-the-art counterparts.

Label noise in real-world datasets encodes wrong correlation patterns and impairs the generalization of deep neural networks (DNNs). It is critical to find efficient ways to detect corrupted patterns. Current methods primarily focus on designing robust training techniques to prevent DNNs from memorizing corrupted patterns. These approaches often require customized training processes and may overfit corrupted patterns, leading to a performance drop in detection. In this paper, from a more data-centric perspective, we propose a training-free solution to detect corrupted labels. Intuitively, closer'' instances are more likely to share the same clean label. Based on the neighborhood information, we propose two methods: the first one useslocal voting" via checking the noisy label consensuses of nearby features. The second one is a ranking-based approach that scores each instance and filters out a guaranteed number of instances that are likely to be corrupted. We theoretically analyze how the quality of features affects the local voting and provide guidelines for tuning neighborhood size. We also prove the worst-case error bound for the ranking-based method. Experiments with both synthetic and real-world label noise demonstrate our training-free solutions consistently and significantly improve most of the training-based baselines. Code is available at github.com/UCSC-REAL/SimiFeat.

The success of deep neural networks greatly relies on the availability of large amounts of high-quality annotated data, which however are difficult or expensive to obtain. The resulting labels may be class imbalanced, noisy or human biased. It is challenging to learn unbiased classification models from imperfectly annotated datasets, on which we usually suffer from overfitting or underfitting. In this work, we thoroughly investigate the popular softmax loss and margin-based loss, and offer a feasible approach to tighten the generalization error bound by maximizing the minimal sample margin. We further derive the optimality condition for this purpose, which indicates how the class prototypes should be anchored. Motivated by theoretical analysis, we propose a simple yet effective method, namely prototype-anchored learning (PAL), which can be easily incorporated into various learning-based classification schemes to handle imperfect annotation. We verify the effectiveness of PAL on class-imbalanced learning and noise-tolerant learning by extensive experiments on synthetic and real-world datasets.

This paper introduces a novel and generic framework to solve the flagship task of supervised labeled graph prediction by leveraging Optimal Transport tools. We formulate the problem as regression with the Fused Gromov-Wasserstein (FGW) loss and propose a predictive model relying on a FGW barycenter whose weights depend on inputs. First we introduce a non-parametric estimator based on kernel ridge regression for which theoretical results such as consistency and excess risk bound are proved. Next we propose an interpretable parametric model where the barycenter weights are modeled with a neural network and the graphs on which the FGW barycenter is calculated are additionally learned. Numerical experiments show the strength of the method and its ability to interpolate in the labeled graph space on simulated data and on a difficult metabolic identification problem where it can reach very good performance with very little engineering.

Incomplete multi-view clustering is a significant but challenging task. Although jointly imputing incomplete samples and conducting clustering has been shown to achieve promising performance, learning from both complete and incomplete data may be worse than learning only from complete data, particularly when imputed views are semantic inconsistent with missing views. To address this issue, we propose a novel framework to reduce the clustering performance degradation risk from semantic inconsistent imputed views. Concretely, by the proposed bi-level optimization framework, missing views are dynamically imputed from the learned semantic neighbors, and imputed samples are automatically selected for training. In theory, the empirical risk of the model is no higher than learning only from complete data, and the model is never worse than learning only from complete data in terms of expected risk with high probability. Comprehensive experiments demonstrate that the proposed method achieves superior performance and efficient safe incomplete multi-view clustering.