The lack of anisotropic kernels in graph neural networks (GNNs) strongly limits their expressiveness, contributing to well-known issues such as over-smoothing. To overcome this limitation, we propose the first globally consistent anisotropic kernels for GNNs, allowing for graph convolutions that are defined according to topologicaly-derived directional flows. First, by defining a vector field in the graph, we develop a method of applying directional derivatives and smoothing by projecting node-specific messages into the field. Then, we propose the use of the Laplacian eigenvectors as such vector field. We show that the method generalizes CNNs on an $n$-dimensional grid and is provably more discriminative than standard GNNs regarding the Weisfeiler-Lehman 1-WL test. We evaluate our method on different standard benchmarks and see a relative error reduction of 8% on the CIFAR10 graph dataset and 11% to 32% on the molecular ZINC dataset, and a relative increase in precision of 1.6% on the MolPCBA dataset. An important outcome of this work is that it enables graph networks to embed directions in an unsupervised way, thus allowing a better representation of the anisotropic features in different physical or biological problems.

Adder neural network (AdderNet) is a new kind of deep model that replaces the original massive multiplications in convolutions by additions while preserving the high performance. Since the hardware complexity of additions is much lower than that of multiplications, the overall energy consumption is thus reduced significantly. To further optimize the hardware overhead of using AdderNet, this paper studies the winograd algorithm, which is a widely used fast algorithm for accelerating convolution and saving the computational costs. Unfortunately, the conventional Winograd algorithm cannot be directly applied to AdderNets since the distributive law in multiplication is not valid for the l1-norm. Therefore, we replace the element-wise multiplication in the Winograd equation by additions and then develop a new set of transform matrixes that can enhance the representation ability of output features to maintain the performance. Moreover, we propose the l2-to-l1 training strategy to mitigate the negative impacts caused by formal inconsistency. Experimental results on both FPGA and benchmarks show that the new method can further reduce the energy consumption without affecting the accuracy of the original AdderNet.

Group equivariant neural networks are used as building blocks of group invariant neural networks, which have been shown to improve generalisation performance and data efficiency through principled parameter sharing. Such works have mostly focused on group equivariant convolutions, building on the result that group equivariant linear maps are necessarily convolutions. In this work, we extend the scope of the literature to self-attention, that is emerging as a prominent building block of deep learning models. We propose the LieTransformer, an architecture composed of LieSelfAttention layers that are equivariant to arbitrary Lie groups and their discrete subgroups. We demonstrate the generality of our approach by showing experimental results that are competitive to baseline methods on a wide range of tasks: shape counting on point clouds, molecular property regression and modelling particle trajectories under Hamiltonian dynamics.

Neural differential equations may be trained by backpropagating gradients via the adjoint method, which is another differential equation typically solved using an adaptive-step-size numerical differential equation solver. A proposed step is accepted if its error, \emph{relative to some norm}, is sufficiently small; else it is rejected, the step is shrunk, and the process is repeated. Here, we demonstrate that the particular structure of the adjoint equations makes the usual choices of norm (such as $L^2$) unnecessarily stringent. By replacing it with a more appropriate (semi)norm, fewer steps are unnecessarily rejected and the backpropagation is made faster. This requires only minor code modifications. Experiments on a wide range of tasks---including time series, generative modeling, and physical control---demonstrate a median improvement of 40\% fewer function evaluations. On some problems we see as much as 62\% fewer function evaluations, so that the overall training time is roughly halved.

We introduce the Graph Mixture Density Networks, a new family of machine learning models that can fit multimodal output distributions conditioned on graphs of arbitrary topology. By combining ideas from mixture models and graph representation learning, we address a broader class of challenging conditional density estimation problems that rely on structured data. In this respect, we evaluate our method on a new benchmark application that leverages random graphs for stochastic epidemic simulations. We show a significant improvement in the likelihood of epidemic outcomes when taking into account both multimodality and structure. The empirical analysis is complemented by two real-world regression tasks showing the effectiveness of our approach in modeling the output prediction uncertainty. Graph Mixture Density Networks open appealing research opportunities in the study of structure-dependent phenomena that exhibit non-trivial conditional output distributions.

The training of deep residual neural networks (ResNets) with backpropagation has a memory cost that increases linearly with respect to the depth of the network. A simple way to circumvent this issue is to use reversible architectures. In this paper, we propose to change the forward rule of a ResNet by adding a momentum term. The resulting networks, momentum residual neural networks (MomentumNets), are invertible. Unlike previous invertible architectures, they can be used as a drop-in replacement for any existing ResNet block. We show that MomentumNets can be interpreted in the infinitesimal step size regime as second-order ordinary differential equations (ODEs) and exactly characterize how adding momentum progressively increases the representation capabilities of MomentumNets: they can learn any linear mapping up to a multiplicative factor, while ResNets cannot. In a learning to optimize setting, where convergence to a fixed point is required, we show theoretically and empirically that our method succeeds while existing invertible architectures fail. We show on CIFAR and ImageNet that MomentumNets have the same accuracy as ResNets, while having a much smaller memory footprint, and show that pre-trained MomentumNets are promising for fine-tuning models.

We employ constraints to control the parameter space of deep neural networks throughout training. The use of customised, appropriately designed constraints can reduce the vanishing/exploding gradients problem, improve smoothness of classification boundaries, control weight magnitudes and stabilize deep neural networks, and thus enhance the robustness of training algorithms and the generalization capabilities of neural networks. We provide a general approach to efficiently incorporate constraints into a stochastic gradient Langevin framework, allowing enhanced exploration of the loss landscape. We also present specific examples of constrained training methods motivated by orthogonality preservation for weight matrices and explicit weight normalizations. Discretization schemes are provided both for the overdamped formulation of Langevin dynamics and the underdamped form, in which momenta further improve sampling efficiency. These optimisation schemes can be used directly, without needing to adapt neural network architecture design choices or to modify the objective with regularization terms, and see performance improvements in classification tasks.