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2020 – today
- 2023
[j10]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): 6515-6524 (2023)- 2022
- [i1]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 abs/2209.00514 (2022) - 2021
- [j9]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): 5414-5424 (2021)
2010 – 2019
- 2019
- [j8]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): 1586-1592 (2019) - [j7]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): 1261-1269 (2019) - 2018
- [j6]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): 2502-2516 (2018) - 2017
- [j5]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): 50-59 (2017) - [j4]Zheng Gong, Huai Sun:
A Coarse-Grained Force Field Parameterized for MgCl2 and CaCl2 Aqueous Solutions. J. Chem. Inf. Model. 57(7): 1599-1608 (2017) - 2016
- [j3]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): 653-664 (2016) - 2011
- [j2]Yang Liu, Huai Sun:
Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adducts. J. Comput. Chem. 32(7): 1279-1285 (2011)
2000 – 2009
- 2004
- [j1]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): 61-71 (2004)
Coauthor Index
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