A Note on Learning Rare Events in Molecular Dynamics using LSTM and Transformer. - Wenqi Zeng; Siqin Cao; Xuhui Huang; Yuan Yao 011 (CoRR, 2021)

EPISOL: A software package with expanded functions to perform 3D-RISM calculations for the solvation of chemical and biological molecules. - Siqin Cao; Michael L. Kalin; Xuhui Huang (J. Comput. Chem., 2023)

Memory kernel minimization-based neural networks for discovering slow collective variables of biomolecular dynamics. - Bojun Liu; Siqin Cao; Jordan G. Boysen; Mingyi Xue 001; Xuhui Huang (Nat. Comput. Sci., 2025)