Qiang Tong, Jiahao Shen, Xiulei Liu
5th Int Conf on Comp Inf Sci & AI (CISAI 2022) (March 2023) 1256628
Drug Design Published: (Mar/2023)
DOI: https://doi.org/10.1117/12.2667694
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.
