A Neural Collapse Perspective on Feature Evolution in Graph Neural Networks

Graph neural networks (GNNs) have become increasingly popular for classification tasks on graph-structured data. Yet, the interplay between graph topology and feature evolution in GNNs is not well understood. In this paper, we focus on node-wise classification, illustrated with community detection on stochastic block model graphs, and explore the feature evolution through the lens of the "Neural Collapse" (NC) phenomenon. When training instance-wise deep classifiers (e.g. for image classification) beyond the zero training error point, NC demonstrates a reduction in the deepest features' within-class variability and an increased alignment of their class means to certain symmetric structures. We start with an empirical study that shows that a decrease in within-class variability is also prevalent in the node-wise classification setting, however, not to the extent observed in the instance-wise case. Then, we theoretically study this distinction. Specifically, we show that even an "optimistic" mathematical model requires that the graphs obey a strict structural condition in order to possess a minimizer with exact collapse. Interestingly, this condition is viable also for heterophilic graphs and relates to recent empirical studies on settings with improved GNNs' generalization. Furthermore, by studying the gradient dynamics of the theoretical model, we provide reasoning for the partial collapse observed empirically. Finally, we present a study on the evolution of within- and between-class feature variability across layers of a well-trained GNN and contrast the behavior with spectral methods.

Randomized Schur Complement Views for Graph Contrastive Learning

We introduce a randomized topological augmentor based on Schur complements for Graph Contrastive Learning (GCL). Given a graph laplacian matrix, the technique generates unbiased approximations of its Schur complements and treats the corresponding graphs as augmented views. We discuss the benefits of our approach, provide theoretical justifications and present connections with graph diffusion. Unlike previous efforts, we study the empirical effectiveness of the augmentor in a controlled fashion by varying the design choices for subsequent GCL phases, such as encoding and contrasting. Extensive experiments on node and graph classification benchmarks demonstrate that our technique consistently outperforms pre-defined and adaptive augmentation approaches to achieve state-of-the-art results.

Neural Collapse: A Review on Modelling Principles and Generalization

With a recent observation of the "Neural Collapse (NC)" phenomena by Papyan et al., various efforts have been made to model it and analyse the implications. Neural collapse describes that in deep classifier networks, the class features of the final hidden layer associated with training data tend to collapse to the respective class feature means. Thus, simplifying the behaviour of the last layer classifier to that of a nearest-class center decision rule. In this work, we analyse the principles which aid in modelling such a phenomena from the ground up and show how they can build a common understanding of the recently proposed models that try to explain NC. We hope that our analysis presents a multifaceted perspective on modelling NC and aids in forming connections with the generalization capabilities of neural networks. Finally, we conclude by discussing the avenues for further research and propose potential research problems.