Huai Sun

Publication Activity (10 Years)

Years Active: 2004-2023
Publications (10 Years): 9

Top Topics

Type Definitions

Space Exploration

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

Sci. Eng. Ethics

Publications

Yan Xiang, Yu-Hang Tang, Zheng Gong, Hongyi Liu, Liang Wu, Guang Lin, Huai Sun
Efficient Exploration of Chemical Compound Space Using Active Learning for Prediction of Thermodynamic Properties of Alkane Molecules. J. Chem. Inf. Model. 63 (21) (2023)
Yan Xiang, Yu-Hang Tang, Zheng Gong, Hongyi Liu, Liang Wu, Guang Lin, Huai Sun
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 (2022)
Yan Xiang, Yu-Hang Tang, Guang Lin, Huai Sun
A Comparative Study of Marginalized Graph Kernel and Message-Passing Neural Network. J. Chem. Inf. Model. 61 (11) (2021)
Brian P. Coppola, India C. Plough, Huai Sun
Purple Dragons and Yellow Toadstools a Versatile Exercise for Introducing Students to Negotiated Consensus. Sci. Eng. Ethics 25 (4) (2019)
Yanze Wu, Huai Sun, Liang Wu, Joshua D. Deetz
Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data. J. Comput. Chem. 40 (16) (2019)
Zheng Gong, Yanze Wu, Liang Wu, Huai Sun
Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine Learning. J. Chem. Inf. Model. 58 (12) (2018)
Zheng Gong, Huai Sun
Aqueous Solutions. J. Chem. Inf. Model. 57 (7) (2017)
Fenglei Cao, Joshua D. Deetz, Huai Sun
Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide. J. Chem. Inf. Model. 57 (1) (2017)
Zhao Jin, Chunwei Yang, Fenglei Cao, Feng Li, Zhifeng Jing, Long Chen, Zhe Shen, Liang Xin, Sijia Tong, Huai Sun
Hierarchical atom type definitions and extensible all-atom force fields. J. Comput. Chem. 37 (7) (2016)
Yang Liu, Huai Sun
Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adducts. J. Comput. Chem. 32 (7) (2011)
Michael J. McQuaid, Huai Sun, David Rigby
Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains. J. Comput. Chem. 25 (1) (2004)