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Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks

Christopher Morris Martin Ritzert Matthias Fey William L. Hamilton Jan Eric Lenssen Gaurav Rattan Martin Grohe

Abstract

In recent years, graph neural networks (GNNs) have emerged as a powerful neural architecture to learn vector representations of nodes and graphs in a supervised, end-to-end fashion. Up to now, GNNs have only been evaluated empirically -- showing promising results. The following work investigates GNNs from a theoretical point of view and relates them to the 111-dimensional Weisfeiler-Leman graph isomorphism heuristic (111-WL). We show that GNNs have the same expressiveness as the 111-WL in terms of distinguishing non-isomorphic (sub-)graphs. Hence, both algorithms also have the same shortcomings. Based on this, we propose a generalization of GNNs, so-called kkk-dimensional GNNs (kkk-GNNs), which can take higher-order graph structures at multiple scales into account. These higher-order structures play an essential role in the characterization of social networks and molecule graphs. Our experimental evaluation confirms our theoretical findings as well as confirms that higher-order information is useful in the task of graph classification and regression.


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Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks | Papers | HyperAI