Graph Neural Networks (GNNs) are models that leverage the graph structure to transmit information between nodes, typically through the message-passing operation. While widely successful, this approach is well known to suffer from the over-smoothing and over-squashing phenomena, which result in representational collapse as the number of layers increases and insensitivity to the information contained at distant and poorly connected nodes, respectively. In this paper, we present a unified view of these problems through the lens of vanishing gradients, using ideas from linear control theory for our analysis. We propose an interpretation of GNNs as recurrent models and empirically demonstrate that a simple state-space formulation of a GNN effectively alleviates over-smoothing and over-squashing at no extra trainable parameter cost. Further, we show theoretically and empirically that (i) GNNs are by design prone to extreme gradient vanishing even after a few layers; (ii) Over-smoothing is directly related to the mechanism causing vanishing gradients; (iii) Over-squashing is most easily alleviated by a combination of graph rewiring and vanishing gradient mitigation. We believe our work will help bridge the gap between the recurrent and graph neural network literature and will unlock the design of new deep and performant GNNs.

Gaussian processes (GPs) are popular nonparametric statistical models for learning unknown functions and quantifying the spatiotemporal uncertainty in data. Recent works have extended GPs to model scalar and vector quantities distributed over non-Euclidean domains, including smooth manifolds appearing in numerous fields such as computer vision, dynamical systems, and neuroscience. However, these approaches assume that the manifold underlying the data is known, limiting their practical utility. We introduce RVGP, a generalisation of GPs for learning vector signals over latent Riemannian manifolds. Our method uses positional encoding with eigenfunctions of the connection Laplacian, associated with the tangent bundle, readily derived from common graph-based approximation of data. We demonstrate that RVGP possesses global regularity over the manifold, which allows it to super-resolve and inpaint vector fields while preserving singularities. Furthermore, we use RVGP to reconstruct high-density neural dynamics derived from low-density EEG recordings in healthy individuals and Alzheimer's patients. We show that vector field singularities are important disease markers and that their reconstruction leads to a comparable classification accuracy of disease states to high-density recordings. Thus, our method overcomes a significant practical limitation in experimental and clinical applications.

The dynamics of neuron populations during diverse tasks often evolve on low-dimensional manifolds. However, it remains challenging to discern the contributions of geometry and dynamics for encoding relevant behavioural variables. Here, we introduce an unsupervised geometric deep learning framework for representing non-linear dynamical systems based on statistical distributions of local phase portrait features. Our method provides robust geometry-aware or geometry-agnostic representations for the unbiased comparison of dynamics based on measured trajectories. We demonstrate that our statistical representation can generalise across neural network instances to discriminate computational mechanisms, obtain interpretable embeddings of neural dynamics in a primate reaching task with geometric correspondence to hand kinematics, and develop a decoding algorithm with state-of-the-art accuracy. Our results highlight the importance of using the intrinsic manifold structure over temporal information to develop better decoding algorithms and assimilate data across experiments.

Deep convolutional neural networks have been shown to be able to fit a labeling over random data while still being able to generalize well on normal datasets. Describing deep convolutional neural network capacity through the measure of spectral complexity has been recently proposed to tackle this apparent paradox. Spectral complexity correlates with GE and can distinguish networks trained on normal and random labels. We propose the first GE bound based on spectral complexity for deep convolutional neural networks and provide tighter bounds by orders of magnitude from the previous estimate. We then investigate theoretically and empirically the insensitivity of spectral complexity to invariances of modern deep convolutional neural networks, and show several limitations of spectral complexity that occur as a result.

The most common method for DNN pruning is hard thresholding of network weights, followed by retraining to recover any lost accuracy. Recently developed smart pruning algorithms use the DNN response over the training set for a variety of cost functions to determine redundant network weights, leading to less accuracy degradation and possibly less retraining time. For experiments on the total pruning time (pruning time + retraining time) we show that hard thresholding followed by retraining remains the most efficient way of reducing the number of network parameters. However smart pruning algorithms still have advantages when retraining is not possible. In this context we propose a novel smart pruning algorithm based on difference of convex functions optimisation and show that it is often orders of magnitude faster than competing approaches while achieving the lowest classification accuracy degradation. Furthermore we investigate theoretically the effect of hard thresholding on DNN accuracy. We show that accuracy degradation increases with remaining network depth from the pruned layer. We also discover a link between the latent dimensionality of the training data manifold and network robustness to hard thresholding.

Recent DNN pruning algorithms have succeeded in reducing the number of parameters in fully connected layers, often with little or no drop in classification accuracy. However, most of the existing pruning schemes either have to be applied during training or require a costly retraining procedure after pruning to regain classification accuracy. We start by proposing a cheap pruning algorithm for fully connected DNN layers based on difference of convex functions (DC) optimisation, that requires little or no retraining. We then provide a theoretical analysis for the growth in the Generalization Error (GE) of a DNN for the case of bounded perturbations to the hidden layers, of which weight pruning is a special case. Our pruning method is orders of magnitude faster than competing approaches, while our theoretical analysis sheds light to previously observed problems in DNN pruning. Experiments on commnon feedforward neural networks validate our results.

How does coarsening affect the spectrum of a general graph? We provide conditions such that the principal eigenvalues and eigenspaces of a coarsened and original graph Laplacian matrices are close. The achieved approximation is shown to depend on standard graph-theoretic properties, such as the degree and eigenvalue distributions, as well as on the ratio between the coarsened and actual graph sizes. Our results carry implications for learning methods that utilize coarsening. For the particular case of spectral clustering, they imply that coarse eigenvectors can be used to derive good quality assignments even without refinement---this phenomenon was previously observed, but lacked formal justification.

Recently the generalisation error of deep neural networks has been analysed through the PAC-Bayesian framework, for the case of fully connected layers. We adapt this approach to the convolutional setting.

Spectral clustering is a widely studied problem, yet its complexity is prohibitive for dynamic graphs of even modest size. We claim that it is possible to reuse information of past cluster assignments to expedite computation. Our approach builds on a recent idea of sidestepping the main bottleneck of spectral clustering, i.e., computing the graph eigenvectors, by using fast Chebyshev graph filtering of random signals. We show that the proposed algorithm achieves clustering assignments with quality approximating that of spectral clustering and that it can yield significant complexity benefits when the graph dynamics are appropriately bounded.

Graphs are a central tool in machine learning and information processing as they allow to conveniently capture the structure of complex datasets. In this context, it is of high importance to develop flexible models of signals defined over graphs or networks. In this paper, we generalize the traditional concept of wide sense stationarity to signals defined over the vertices of arbitrary weighted undirected graphs. We show that stationarity is expressed through the graph localization operator reminiscent of translation. We prove that stationary graph signals are characterized by a well-defined Power Spectral Density that can be efficiently estimated even for large graphs. We leverage this new concept to derive Wiener-type estimation procedures of noisy and partially observed signals and illustrate the performance of this new model for denoising and regression.