Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks
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 $1$-dimensional
Weisfeiler-Leman graph isomorphism heuristic ($1$-WL). We show that GNNs have
the same expressiveness as the $1$-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 $k$-dimensional GNNs
($k$-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.
Authors
Christopher Morris, Martin Ritzert, Matthias Fey, William L. Hamilton, Jan Eric Lenssen, Gaurav Rattan, Martin Grohe