Geometry-enhanced molecular representation learning for property prediction

Abstract

AbstractEffective molecular representation learning is of great importance to facilitate molecular property prediction. Recent advances for molecular representation learning have shown great promise in applying graph neural networks to model molecules. Moreover, a few recent studies design self-supervised learning methods for molecular representation to address insufficient labelled molecules; however, these self-supervised frameworks treat the molecules as topological graphs without fully utilizing the molecular geometry information. The molecular geometry, also known as the three-dimensional spatial structure of a molecule, is critical for determining molecular properties. To this end, we propose a novel geometry-enhanced molecular representation learning method (GEM). The proposed GEM has a specially designed geometry-based graph neural network architecture as well as several dedicated geometry-level self-supervised learning strategies to learn the molecular geometry knowledge. We compare GEM with various state-of-the-art baselines on different benchmarks and show that it can considerably outperform them all, demonstrating the superiority of the proposed method.