SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learning

TL;DR

SE3Set is a novel equivariant hypergraph neural network that models high-order molecular interactions, achieving state-of-the-art accuracy especially on larger molecules by incorporating 3D spatial information.

Contribution

We introduce SE3Set, a hypergraph neural network with SE(3) equivariance, capable of capturing complex many-body interactions in molecules for improved property prediction.

Findings

Achieves ~20% accuracy improvement on MD22 dataset.

Performs on par with SOTA on QM9 and MD17 datasets.

Effectively models high-order interactions in molecular systems.

Abstract

In this paper, we develop SE3Set, an SE(3) equivariant hypergraph neural network architecture tailored for advanced molecular representation learning. Hypergraphs are not merely an extension of traditional graphs; they are pivotal for modeling high-order relationships, a capability that conventional equivariant graph-based methods lack due to their inherent limitations in representing intricate many-body interactions. To achieve this, we first construct hypergraphs via proposing a new fragmentation method that considers both chemical and three-dimensional spatial information of molecular system. We then design SE3Set, which incorporates equivariance into the hypergragh neural network. This ensures that the learned molecular representations are invariant to spatial transformations, thereby providing robustness essential for accurate prediction of molecular properties. SE3Set has shown performance on par with state-of-the-art (SOTA) models for small molecule datasets like QM9 and MD17. It excels on the MD22 dataset, achieving a notable improvement of approximately 20% in accuracy across all molecules, which highlights the prevalence of complex many-body interactions in larger molecules. This exceptional performance of SE3Set across diverse molecular structures underscores its transformative potential in computational chemistry, offering a route to more accurate and physically nuanced modeling.