Distribution of Node Embeddings as Multiresolution Features for Graphs

Abstract

Graph classification is an important problem in many fields, from bioinformatics and neuroscience to computer vision and social network analysis. That said, the task of comparing graphs for the purpose of graph classification faces several major challenges. In particular, an effective graph comparison method must (1) expressively and inductively compare graphs; (2) efficiently compare large graphs; and (3) enable the use of fast machine learning models for graph classification. To address such challenges, we propose Randomized Grid Mapping (RGM), a fast-to-compute feature map that represents a graph via the distribution of its node embeddings in feature space. We justify RGM with close connections to kernel methods: RGM provably approximates the Laplacian kernel mean map and has the multiresolution properties of the pyramid match kernel. We also show that RGM can be extended to incorporate node labels using the Weisfeiler-Lehman framework. Extensive experiments show that graph classification accuracy with RGM feature maps is better than or competitive with many powerful graph kernels, unsupervised graph feature mappings, and deep neural networks. Moreover, comparing graphs based on their node embeddings with RGM is up to an order of magnitude faster than competitive baselines, while maintaining high classification accuracy.