Shuai Lin

Shuai Lin, Pan Zhou, Zi-Yuan Hu et al.

Graph-level representations are critical in various real-world applications, such as predicting the properties of molecules. But in practice, precise graph annotations are generally very expensive and time-consuming. To address this issue, graph contrastive learning constructs instance discrimination task which pulls together positive pairs (augmentation pairs of the same graph) and pushes away negative pairs (augmentation pairs of different graphs) for unsupervised representation learning. However, since for a query, its negatives are uniformly sampled from all graphs, existing methods suffer from the critical sampling bias issue, i.e., the negatives likely having the same semantic structure with the query, leading to performance degradation. To mitigate this sampling bias issue, in this paper, we propose a Prototypical Graph Contrastive Learning (PGCL) approach. Specifically, PGCL models the underlying semantic structure of the graph data via clustering semantically similar graphs into the same group, and simultaneously encourages the clustering consistency for different augmentations of the same graph. Then given a query, it performs negative sampling via drawing the graphs from those clusters that differ from the cluster of query, which ensures the semantic difference between query and its negative samples. Moreover, for a query, PGCL further reweights its negative samples based on the distance between their prototypes (cluster centroids) and the query prototype such that those negatives having moderate prototype distance enjoy relatively large weights. This reweighting strategy is proved to be more effective than uniform sampling. Experimental results on various graph benchmarks testify the advantages of our PGCL over state-of-the-art methods. Code is publicly available at https://github.com/ha-lins/PGCL.

Hanlin Zhang, Shuai Lin, Weiyang Liu et al.

Recently, there has been increasing interest in the challenge of how to discriminatively vectorize graphs. To address this, we propose a method called Iterative Graph Self-Distillation (IGSD) which learns graph-level representation in an unsupervised manner through instance discrimination using a self-supervised contrastive learning approach. IGSD involves a teacher-student distillation process that uses graph diffusion augmentations and constructs the teacher model using an exponential moving average of the student model. The intuition behind IGSD is to predict the teacher network representation of the graph pairs under different augmented views. As a natural extension, we also apply IGSD to semi-supervised scenarios by jointly regularizing the network with both supervised and self-supervised contrastive loss. Finally, we show that finetuning the IGSD-trained models with self-training can further improve the graph representation power. Empirically, we achieve significant and consistent performance gain on various graph datasets in both unsupervised and semi-supervised settings, which well validates the superiority of IGSD.