Weisfeiler and Lehman Go Cellular: CW Networks

Cristian Bodnar, Fabrizio Frasca, Nina Otter, Yu Guang Wang, Pietro Liò, Guido Montúfar, Michael Bronstein

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

89 Scopus citations

Abstract

Graph Neural Networks (GNNs) are limited in their expressive power, struggle with long-range interactions and lack a principled way to model higher-order structures. These problems can be attributed to the strong coupling between the computational graph and the input graph structure. The recently proposed Message Passing Simplicial Networks naturally decouple these elements by performing message passing on the clique complex of the graph. Nevertheless, these models can be severely constrained by the rigid combinatorial structure of Simplicial Complexes (SCs). In this work, we extend recent theoretical results on SCs to regular Cell Complexes, topological objects that flexibly subsume SCs and graphs. We show that this generalisation provides a powerful set of graph “lifting” transformations, each leading to a unique hierarchical message passing procedure. The resulting methods, which we collectively call CW Networks (CWNs), are strictly more powerful than the WL test and not less powerful than the 3-WL test. In particular, we demonstrate the effectiveness of one such scheme, based on rings, when applied to molecular graph problems. The proposed architecture benefits from provably larger expressivity than commonly used GNNs, principled modelling of higher-order signals and from compressing the distances between nodes. We demonstrate that our model achieves state-of-the-art results on a variety of molecular datasets.

Original languageEnglish
Title of host publicationAdvances in Neural Information Processing Systems 34 - 35th Conference on Neural Information Processing Systems, NeurIPS 2021
EditorsMarc'Aurelio Ranzato, Alina Beygelzimer, Yann Dauphin, Percy S. Liang, Jenn Wortman Vaughan
PublisherNeural information processing systems foundation
Pages2625-2640
Number of pages16
ISBN (Electronic)9781713845393
StatePublished - 2021
Externally publishedYes
Event35th Conference on Neural Information Processing Systems, NeurIPS 2021 - Virtual, Online
Duration: 6 Dec 202114 Dec 2021

Publication series

NameAdvances in Neural Information Processing Systems
Volume4
ISSN (Print)1049-5258

Conference

Conference35th Conference on Neural Information Processing Systems, NeurIPS 2021
CityVirtual, Online
Period6/12/2114/12/21

Funding

FundersFunder number
EU's Horizon 2020 programme
EU’s Horizon 2020 programme757983, 724228
European Research Council

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