Motif-Driven Contrastive Learning of Graph Representations

Graph motifs are significant subgraph patterns occurring frequently in graphs, and they play important roles in representing the whole graph characteristics. For example, in the chemical domain, functional groups are motifs that can determine molecule properties. Mining and utilizing motifs, however, is a non-trivial task for large graph datasets. Traditional motif discovery approaches mostly rely on exact counting or statistical estimation, which are hard to scale for a large number of graphs with continuous and high-dimension features. In light of the significance and challenges of motif mining, we propose : MICRO-Graph: a framework for \underline{M}ot\underline{I}f-driven \underline{C}ontrastive lea\underline{R}ning \underline{O}f \underline{G}raph representations to: 1) pre-train Graph Neural Networks (GNNs) in a self-supervised manner to automatically extract graph motifs from large graph datasets; 2) leverage learned motifs to guide the contrastive learning of graph representations, which further benefit various graph downstream tasks. Specifically, given a graph dataset, a motif learner cluster similar and significant subgraphs into corresponding motif slots. Based on the learned motifs, a motif-guided subgraph segmenter is trained to generate more informative subgraphs, which are used to conduct graph-to-subgraph contrastive learning of GNNs. Our discovering strategy is to simutaneously do clustering and contrastive learning on dynamically sampled subgraphs. The clustering part pull together similar subgraphs across different whole graphs, as the contrastive part push away dissimilar ones. Meanwhile, our learnable sampler will generate subgraph samples better aligned with the discoverying procedure. By pre-training on ogbn-molhiv molecule dataset with our proposed MICRO-Graph, the pre-trained GNN model can enhance various chemical property prediction downstream tasks with scarce label by 2.0%, and significantly higher than other state-of-the-art self-supervised learning baselines.