How does over-squashing affect the power of GNNs?

Published: 28 Oct 2023, Last Modified: 21 Dec 2023NeurIPS 2023 GLFrontiers Workshop OralEveryoneRevisionsBibTeX
Keywords: Graph Neural Networks, Expressive Power, Over-squashing, Spectral analysis
TL;DR: We propose a novel framework to assess the power of message-passing models by studying their ability to model interactions among pairs of features.
Abstract: Graph Neural Networks (GNNs) are the state-of-the-art model for machine learning on graph-structured data. The most popular class of GNNs operate by exchanging information between adjacent nodes, and are known as Message Passing Neural Networks (MPNNs). While understanding the expressive power of MPNNs is a key question, existing results typically consider settings with uninformative node features. In this paper, we provide a rigorous analysis to determine which function classes of node features can be learned by an MPNN of a given capacity. We do so by measuring the level of \emph{pairwise interactions} between nodes that MPNNs allow for. This measure provides a novel quantitative characterization of the so-called over-squashing effect, which is observed to occur when a large volume of messages is aggregated into fixed-size vectors. Using our measure, we prove that, to guarantee sufficient communication between pairs of nodes, the capacity of the MPNN must be large enough, depending on properties of the input graph structure, such as commute times. For many relevant scenarios, our analysis results in impossibility statements in practice, showing that \emph{over-squashing hinders the expressive power of MPNNs}. Our theory also holds for geometric graphs and hence extends to equivariant MPNNs on point clouds. We validate our analysis through extensive controlled experiments and ablation studies.
Submission Number: 58