An Extendible, Graph-Neural-Network-Based Approach for Accurate Force Field Development of Large Flexible Organic Molecules. - Xufei Wang; Yuanda Xu; Han Zheng; Kuang Yu (CoRR, 2021)

On the design space between molecular mechanics and machine learning force fields. - Yuanqing Wang; Kenichiro Takaba; Michael S. Chen; Marcus Wieder; Yuzhi Xu; Tong Zhu; John Z. H. Zhang; Arnav Nagle; Kuang Yu; Xinyan Wang; Daniel J. Cole; Joshua A. Rackers; et al. (CoRR, 2024)