On the Ability of Graph Neural Networks to Model Interactions Between Vertices

Graph neural networks (GNNs) are widely used for modeling complex interactions between entities represented as vertices of a graph. Despite recent efforts to theoretically analyze the expressive power of GNNs, a formal characterization of their ability to model interactions is lacking. The current paper aims to address this gap. Formalizing strength of interactions through an established measure known as separation rank, we quantify the ability of certain GNNs to model interaction between a given subset of vertices and its complement, i.e. between sides of a given partition of input vertices. Our results reveal that the ability to model interaction is primarily determined by the partition's walk index -- a graph-theoretical characteristic that we define by the number of walks originating from the boundary of the partition. Experiments with common GNN architectures corroborate this finding. As a practical application of our theory, we design an edge sparsification algorithm named Walk Index Sparsification (WIS), which preserves the ability of a GNN to model interactions when input edges are removed. WIS is simple, computationally efficient, and markedly outperforms alternative methods in terms of induced prediction accuracy. More broadly, it showcases the potential of improving GNNs by theoretically analyzing the interactions they can model

Implicit Regularization in Hierarchical Tensor Factorization and Deep Convolutional Neural Networks

In the pursuit of explaining implicit regularization in deep learning, prominent focus was given to matrix and tensor factorizations, which correspond to simplified neural networks. It was shown that these models exhibit an implicit tendency towards low matrix and tensor ranks, respectively. Drawing closer to practical deep learning, the current paper theoretically analyzes the implicit regularization in hierarchical tensor factorization, a model equivalent to certain deep convolutional neural networks. Through a dynamical systems lens, we overcome challenges associated with hierarchy, and establish implicit regularization towards low hierarchical tensor rank. This translates to an implicit regularization towards locality for the associated convolutional networks. Inspired by our theory, we design explicit regularization discouraging locality, and demonstrate its ability to improve the performance of modern convolutional networks on non-local tasks, in defiance of conventional wisdom by which architectural changes are needed. Our work highlights the potential of enhancing neural networks via theoretical analysis of their implicit regularization.Comment: Accepted to ICML 202