What functions can Graph Neural Networks compute on random graphs? The role of Positional Encoding

Part of Advances in Neural Information Processing Systems 36 (NeurIPS 2023) Main Conference Track

Bibtex Paper


Nicolas Keriven, Samuel Vaiter


We aim to deepen the theoretical understanding of Graph Neural Networks (GNNs) on large graphs, with a focus on their expressive power.Existing analyses relate this notion to the graph isomorphism problem, which is mostly relevant for graphs of small sizes, or studied graph classification or regression tasks, while prediction tasks on \emph{nodes} are far more relevant on large graphs. Recently, several works showed that, on very general random graphs models, GNNs converge to certains functions as the number of nodes grows.In this paper, we provide a more complete and intuitive description of the function space generated by equivariant GNNs for node-tasks, through general notions of convergence that encompass several previous examples. We emphasize the role of input node features, and study the impact of \emph{node Positional Encodings} (PEs), a recent line of work that has been shown to yield state-of-the-art results in practice. Through the study of several examples of PEs on large random graphs, we extend previously known universality results to significantly more general models. Our theoretical results hint at some normalization tricks, which is shown numerically to have a positive impact on GNN generalization on synthetic and real data. Our proofs contain new concentration inequalities of independent interest.