Self-Supervised Diffusion Models for Electron-Aware Molecular Representation Learning

Abstract

Physical properties derived from electronic distributions are essential information that determines molecular properties. However, the electron-level information is not accessible in most real-world complex molecules due to the extensive computational costs of determining uncertain electronic distributions. For this reason, existing methods for molecular property prediction have remained in regression models on simplified atom-level molecular descriptors, such as atomic structures and fingerprints. This paper proposes an efficient knowledge transfer method for electron-aware molecular representation learning. To this end, we devised a self-supervised diffusion method that estimates the electron-level information of real-world complex molecules without expensive quantum mechanical calculations. The proposed method achieved state-of-the-art prediction accuracy in the tasks of predicting molecular properties on extensive real-world molecular datasets.