Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains. - Michael J. McQuaid; Huai Sun; David Rigby (J. Comput. Chem., 2004)

Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adducts. - Yang Liu; Huai Sun (J. Comput. Chem., 2011)

Hierarchical atom type definitions and extensible all-atom force fields. - Zhao Jin; Chunwei Yang; Fenglei Cao; Feng Li; Zhifeng Jing; Long Chen; Zhe Shen; Liang Xin; Sijia Tong; Huai Sun (J. Comput. Chem., 2016)

Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide. - Fenglei Cao; Joshua D. Deetz; Huai Sun (J. Chem. Inf. Model., 2017)

A Coarse-Grained Force Field Parameterized for MgCl2 and CaCl2 Aqueous Solutions. - Zheng Gong; Huai Sun (J. Chem. Inf. Model., 2017)

Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine Learning. - Zheng Gong; Yanze Wu; Liang Wu; Huai Sun (J. Chem. Inf. Model., 2018)

Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data. - Yanze Wu; Huai Sun; Liang Wu; Joshua D. Deetz (J. Comput. Chem., 2019)

Purple Dragons and Yellow Toadstools a Versatile Exercise for Introducing Students to Negotiated Consensus. - Brian P. Coppola; India C. Plough; Huai Sun (Sci. Eng. Ethics, 2019)

A Comparative Study of Marginalized Graph Kernel and Message-Passing Neural Network. - Yan Xiang; Yu-Hang Tang; Guang Lin 001; Huai Sun (J. Chem. Inf. Model., 2021)

Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecular Simulation. - Yan Xiang; Yu-Hang Tang; Zheng Gong; Hongyi Liu; Liang Wu; Guang Lin 001; Huai Sun (CoRR, 2022)

Efficient Exploration of Chemical Compound Space Using Active Learning for Prediction of Thermodynamic Properties of Alkane Molecules. - Yan Xiang; Yu-Hang Tang; Zheng Gong; Hongyi Liu; Liang Wu; Guang Lin 001; Huai Sun (J. Chem. Inf. Model., 2023)