Part of Advances in Neural Information Processing Systems 33 (NeurIPS 2020)
Emily Alsentzer, Samuel Finlayson, Michelle Li, Marinka Zitnik
Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect subgraphs, rendering subgraph prediction tasks challenging to tackle in many impactful applications. Further, subgraph prediction tasks present several unique challenges: subgraphs can have non-trivial internal topology, but also carry a notion of position and external connectivity information relative to the underlying graph in which they exist. Here, we introduce SubGNN, a subgraph neural network to learn disentangled subgraph representations. We propose a novel subgraph routing mechanism that propagates neural messages between the subgraph’s components and randomly sampled anchor patches from the underlying graph, yielding highly accurate subgraph representations. SubGNN specifies three channels, each designed to capture a distinct aspect of subgraph topology, and we provide empirical evidence that the channels encode their intended properties. We design a series of new synthetic and real-world subgraph datasets. Empirical results for subgraph classification on eight datasets show that SubGNN achieves considerable performance gains, outperforming strong baseline methods, including node-level and graph-level GNNs, by 19.8% over the strongest baseline. SubGNN performs exceptionally well on challenging biomedical datasets, where subgraphs have complex topology and even comprise multiple disconnected components.