SGOOD: Substructure-enhanced Graph-Level Out-of-Distribution Detection

Graph-level representation learning is important in a wide range of applications. However, existing graph-level models are generally built on i.i.d. assumption for both training and testing graphs, which is not realistic in an open world, where models can encounter out-of-distribution (OOD) testing graphs that are from different distributions unknown during training. A trustworthy model should not only produce accurate predictions for in-distribution (ID) data, but also detect OOD graphs to avoid unreliable prediction. In this paper, we present SGOOD, a novel graph-level OOD detection framework. We find that substructure differences commonly exist between ID and OOD graphs. Hence, SGOOD explicitly utilizes substructures to learn powerful representations to achieve superior performance. Specifically, we build a super graph of substructures for every graph, and design a two-level graph encoding pipeline that works on both original graphs and super graphs to obtain substructure-enhanced graph representations. To further distinguish ID and OOD graphs, we develop three graph augmentation techniques that preserve substructures and increase expressiveness. Extensive experiments against 10 competitors on numerous graph datasets demonstrate the superiority of SGOOD, often surpassing existing methods by a significant margin. The code is available at https://anonymous.4open.science/r/SGOOD-0958.