Huai Sun

11 papers Journal 11
YearRankTypeTitle / Venue / Authors
2023 J jnl
Efficient Exploration of Chemical Compound Space Using Active Learning for Prediction of Thermodynamic Properties of Alkane Molecules.
J. Chem. Inf. Model.
Yan Xiang, Yu-Hang Tang, Zheng Gong, Hongyi Liu, Liang Wu, Guang Lin, Huai Sun
2022 J jnl
Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecular Simulation.
CoRR
Yan Xiang, Yu-Hang Tang, Zheng Gong, Hongyi Liu, Liang Wu, Guang Lin, Huai Sun
2021 J jnl
A Comparative Study of Marginalized Graph Kernel and Message-Passing Neural Network.
J. Chem. Inf. Model.
Yan Xiang, Yu-Hang Tang, Guang Lin, Huai Sun
2019 J jnl
Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data.
J. Comput. Chem.
Yanze Wu, Huai Sun, Liang Wu, Joshua D. Deetz
2019 J jnl
Purple Dragons and Yellow Toadstools a Versatile Exercise for Introducing Students to Negotiated Consensus.
Sci. Eng. Ethics
Brian P. Coppola, India C. Plough, Huai Sun
2018 J jnl
Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine Learning.
J. Chem. Inf. Model.
Zheng Gong, Yanze Wu, Liang Wu, Huai Sun
2017 J jnl
A Coarse-Grained Force Field Parameterized for MgCl
J. Chem. Inf. Model.
Zheng Gong, Huai Sun
2017 J jnl
Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide.
J. Chem. Inf. Model.
Fenglei Cao, Joshua D. Deetz, Huai Sun
2016 J jnl
Hierarchical atom type definitions and extensible all-atom force fields.
J. Comput. Chem.
Zhao Jin, Chunwei Yang, Fenglei Cao, Feng Li, Zhifeng Jing, Long Chen, Zhe Shen, Liang Xin, Sijia Tong, Huai Sun
2011 J jnl
Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adducts.
J. Comput. Chem.
Yang Liu, Huai Sun
2004 J jnl
Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains.
J. Comput. Chem.
Michael J. McQuaid, Huai Sun, David Rigby