From Local Structures to Size Generalization in Graph Neural Networks

Gilad Yehudai, Ethan Fetaya, Eli Meirom, Gal Chechik, Haggai Maron

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

48 Scopus citations

Abstract

Graph neural networks (GNNs) can process graphs of different sizes, but their ability to generalize across sizes, specifically from small to large graphs, is still not well understood. In this paper, we identify an important type of data where generalization from small to large graphs is challenging: graph distributions for which the local structure depends on the graph size. This effect occurs in multiple important graph learning domains, including social and biological networks. We first prove that when there is a difference between the local structures, GNNs are not guaranteed to generalize across sizes: there are”bad” global minima that do well on small graphs but fail on large graphs. We then study the size-generalization problem empirically and demonstrate that when there is a discrepancy in local structure, GNNs tend to converge to non-generalizing solutions. Finally, we suggest two approaches for improving size generalization, motivated by our findings. Notably, we propose a novel Self-Supervised Learning (SSL) task aimed at learning meaningful representations of local structures that appear in large graphs. Our SSL task improves classification accuracy on several popular datasets.

Original languageEnglish
Title of host publicationProceedings of the 38th International Conference on Machine Learning, ICML 2021
PublisherML Research Press
Pages11975-11986
Number of pages12
ISBN (Electronic)9781713845065
StatePublished - 2021
Event38th International Conference on Machine Learning, ICML 2021 - Virtual, Online
Duration: 18 Jul 202124 Jul 2021

Publication series

NameProceedings of Machine Learning Research
Volume139
ISSN (Electronic)2640-3498

Conference

Conference38th International Conference on Machine Learning, ICML 2021
CityVirtual, Online
Period18/07/2124/07/21

Bibliographical note

Publisher Copyright:
Copyright © 2021 by the author(s)

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