Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking.

ABSTRACT: Graph neural networks (GNNs) have been widely used in molecular property prediction, but explaining their black-box predictions is still a challenge. Most existing explanation methods for GNNs in chemistry focus on attributing model predictions to individual nodes, edges or fragments that are not necessarily derived from a chemically meaningful segmentation of molecules. To address this challenge, we propose a method named substructure mask explanation (SME). SME is based on well-established molecular segmentation methods and provides an interpretation that aligns with the understanding of chemists. We apply SME to elucidate how GNNs learn to predict aqueous solubility, genotoxicity, cardiotoxicity and blood-brain barrier permeation for small molecules. SME provides interpretation that is

SUBMITTER: Wu Z 

PROVIDER: S-EPMC10160109 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature