DOI

https://doi.org/10.1021/acs.jctc.5c00466

Abstract

Message passing neural networks have demonstrated significant efficacy in predicting molecular interactions. Introducing equivariant vectorial representations augments expressivity by capturing geometric data symmetries, thereby improving model accuracy. However, two-body bond vectors in opposition may cancel each other out during message passing, leading to the loss of directional information on their shared node. In this study, we develop Equivariant N-body Interaction Networks (ENINet) that explicitly integrates equivariant many-body interactions to preserve directional information in the message passing scheme. Experiments indicate that integrating many-body equivariant representations enhances prediction accuracy across diverse scalar and tensorial quantum chemical properties. Ablation studies show an average performance improvement of 7.9% across 11 out of 12 properties in QM9, 27.9% in forces in MD17, and 11.3% in polarizabilities (CCSD) in QM7b.