Skip to yearly menu bar Skip to main content


Poster

MAGE: Model-Level Graph Neural Networks Explanations via Motif-based Graph Generation

Zhaoning Yu · Hongyang Gao

Hall 3 + Hall 2B #522
[ ] [ Project Page ]
Fri 25 Apr 7 p.m. PDT — 9:30 p.m. PDT

Abstract:

Graph Neural Networks (GNNs) have shown remarkable success in molecular tasks, yet their interpretability remains challenging. Traditional model-level explanation methods like XGNN and GNNInterpreter often fail to identify valid substructures like rings, leading to questionable interpretability. This limitation stems from XGNN's atom-by-atom approach and GNNInterpreter's reliance on average graph embeddings, which overlook the essential structural elements crucial for molecules. To address these gaps, we introduce an innovative Motif-bAsed GNN Explainer (MAGE) that uses motifs as fundamental units for generating explanations. Our approach begins with extracting potential motifs through a motif decomposition technique. Then, we utilize an attention-based learning method to identify class-specific motifs. Finally, we employ a motif-based graph generator for each class to create molecular graph explanations based on these class-specific motifs. This novel method not only incorporates critical substructures into the explanations but also guarantees their validity, yielding results that are human-understandable. Our proposed method's effectiveness is demonstrated through quantitative and qualitative assessments conducted on six real-world molecular datasets.

Live content is unavailable. Log in and register to view live content