Similarity-aware Positive Instance Sampling for Graph Contrastive Pre-training

Xueyi Liu, Yu Rong, Tingyang Xu, Fuchun Sun, Wenbing Huang, Junzhou Huang

Keywords: graph neural networks, contrastive learning, graph pre-training

Abstract: Graph instance contrastive learning has been proved as an effective task for Graph Neural Network (GNN) pre-training. However, one key issue may seriously impede the representative power in existing works: Positive instances created by current methods often miss crucial information of graphs or even yield illegal instances (such as non-chemically-aware graphs in molecular generation). To remedy this issue, we propose to select positive graph instances directly from existing graphs in the training set, which ultimately maintains the legality and similarity to the target graphs. Our selection is based on certain domain-specific pair-wise similarity measurements as well as sampling from a hierarchical graph encoding similarity relations among graphs. Besides, we develop an adaptive node-level pre-training method to dynamically mask nodes to distribute them evenly in the graph. We conduct extensive experiments on $13$ graph classification and node classification benchmark datasets from various domains. The results demonstrate that the GNN models pre-trained by our strategies can outperform those trained-from-scratch models as well as the variants obtained by existing methods.

Code Of Conduct: I certify that all co-authors of this work have read and commit to adhering to the NeurIPS Statement on Ethics, Fairness, Inclusivity, and Code of Conduct.