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3 months ago

Walking Out of the Weisfeiler Leman Hierarchy: Graph Learning Beyond Message Passing

Jan Tönshoff Martin Ritzert Hinrikus Wolf Martin Grohe

Walking Out of the Weisfeiler Leman Hierarchy: Graph Learning Beyond Message Passing

Abstract

We propose CRaWl, a novel neural network architecture for graph learning. Like graph neural networks, CRaWl layers update node features on a graph and thus can freely be combined or interleaved with GNN layers. Yet CRaWl operates fundamentally different from message passing graph neural networks. CRaWl layers extract and aggregate information on subgraphs appearing along random walks through a graph using 1D Convolutions. Thereby it detects long range interactions and computes non-local features. As the theoretical basis for our approach, we prove a theorem stating that the expressiveness of CRaWl is incomparable with that of the Weisfeiler Leman algorithm and hence with graph neural networks. That is, there are functions expressible by CRaWl, but not by GNNs and vice versa. This result extends to higher levels of the Weisfeiler Leman hierarchy and thus to higher-order GNNs. Empirically, we show that CRaWl matches state-of-the-art GNN architectures across a multitude of benchmark datasets for classification and regression on graphs.

Code Repositories

toenshoff/CRaWl
Official
pytorch
Mentioned in GitHub

Benchmarks

BenchmarkMethodologyMetrics
graph-classification-on-reddit-bCRaWl
Accuracy: 93.15
graph-property-prediction-on-ogbg-molpcbaCRaWl
Ext. data: No
Number of params: 6115728
Test AP: 0.2986 ± 0.0025
Validation AP: 0.3075 ± 0.0020
graph-regression-on-zincCRaWl+VN
MAE: 0.088
graph-regression-on-zincCRaWl
MAE: 0.101
graph-regression-on-zinc-500kCRaWl
MAE: 0.101
graph-regression-on-zinc-500kCRaWl+VN
MAE: 0.088

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Walking Out of the Weisfeiler Leman Hierarchy: Graph Learning Beyond Message Passing | Papers | HyperAI