Huai Sun - researchr alias

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Viewing Publication 1 - 10 from 10

2023

Efficient Exploration of Chemical Compound Space Using Active Learning for Prediction of Thermodynamic Properties of Alkane MoleculesYan Xiang, Yu-Hang Tang, Zheng Gong, Hongyi Liu, Liang Wu, Guang Lin, Huai Sun. jcisd, 63(21):6515-6524, November 2023. [doi]

2021

A Comparative Study of Marginalized Graph Kernel and Message-Passing Neural NetworkYan Xiang, Yu-Hang Tang, Guang Lin, Huai Sun. jcisd, 61(11):5414-5424, 2021. [doi]

2019

Purple Dragons and Yellow Toadstools a Versatile Exercise for Introducing Students to Negotiated ConsensusBrian P. Coppola, India C. Plough, Huai Sun. see, 25(4):1261-1269, 2019. [doi]

Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation dataYanze Wu, Huai Sun, Liang Wu, Joshua D. Deetz. jcc, 40(16):1586-1592, 2019. [doi]

2018

Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine LearningZheng Gong, Yanze Wu, Liang Wu, Huai Sun. jcisd, 58(12):2502-2516, 2018. [doi]

2017

Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon DioxideFenglei Cao, Joshua D. Deetz, Huai Sun. jcisd, 57(1):50-59, 2017. [doi]

2 Aqueous SolutionsZheng Gong, Huai Sun. jcisd, 57(7):1599-1608, July 2017. [doi]

2016

Hierarchical atom type definitions and extensible all-atom force fieldsZhao Jin, Chunwei Yang, Fenglei Cao, Feng Li, Zhifeng Jing, Long Chen, Zhe Shen, Liang Xin, Sijia Tong, Huai Sun. jcc, 37(7):653-664, 2016. [doi]

2011

Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adductsYang Liu, Huai Sun. jcc, 32(7):1279-1285, 2011. [doi]

2004

Development and validation of COMPASS force field parameters for molecules with aliphatic azide chainsMichael J. McQuaid, Huai Sun, David Rigby. jcc, 25(1):61-71, 2004. [doi]

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