Improving Out-of-Distribution Generalization in Graphs via Hierarchical Semantic Environments

Abstract

Out-of-distribution (OOD) generalization in the graph domain is challenging due to complex distribution shifts and a lack of environmental contexts. Recent methods attempt to enhance graph OOD generalization by generating flat environments. However, such flat environments come with inherent limitations to capture more complex data distributions. Considering the DrugOOD dataset, which contains diverse training environments (e.g., scaffold, size, etc.), flat contexts cannot sufficiently address its high heterogeneity. Thus, a new challenge is posed to generate more seman-tically enriched environments to enhance graph invariant learning for handling distribution shifts. In this paper, we propose a novel approach to generate hierarchical seman-tic environments for each graph. Firstly, given an input graph, we explicitly extract variant subgraphs from the in-put graph to generate proxy predictions on local environ-ments. Then, stochastic attention mechanisms are employed to re-extract the subgraphs for regenerating global environ-ments in a hierarchical manner. In addition, we introduce a new learning objective that guides our model to learn the diversity of environments within the same hierarchy while maintaining consistency across different hierarchies. This approach enables our model to consider the relationships between environments and facilitates robust graph invariant learning. Extensive experiments on real-world graph data have demonstrated the effectiveness of our framework. Par-ticularly, in the challenging dataset DrugOOD, our method achieves up to 1.29% and 2.83% improvement over the best baselines on IC50 and EC50 prediction tasks, respectively.