VisMole: a molecular representation based on voxel for molecular property prediction

Abstract

To make computers understand the molecules, the first and important thing is to represent molecules in a proper way, which will affect the efficiency of chemistry tasks like property prediction and molecular design. In this work, we introduce a molecular representation for noncrystalline small molecules based on the theory of quantum physics. This representation captures the microscopic spatial structure of the molecule, which ensures it reflects more visual perception information about the molecule. We use Drug3DNet as our baseline and test the efficiency of our representation. By comparing with several other representations, we prove that our representation performs better on most of the properties.