Data-driven parametrization of molecular mechanics force fields for expansive chemical space coverage

Tianze Zheng, Ailun Wang, Xu Han, Yu Xia, Xingyuan Xu, Jiawei Zhan, Yu Liu, Yang Chen, Zhi Wang, Xiaojie Wu, Sheng Gong, Wen Yan

Keywords: molecular mechanics force fields, drug discovery, graph neural networks

TL;DR: ByteFF: a GNN parametrized molecular mechanics force field for drug discovery.

Confirmation Of Submission Requirements: I submit a previously published paper. It was published in an archival peer–reviewed venue on or after September 8th 2024, I specify the DOI in the field below, and I submit the camera-ready version of the paper.

DOI: https://doi.org/10.1039/D4SC06640E

Submission Number: 62