Huai Sun
10PUBLICATIONS
6CO-AUTHORS
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Publications (10)
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|Oct 19, 2023
Efficient Exploration of Chemical Compound Space Using Active Learning for Prediction of Thermodynamic Properties of Alkane Molecules.Yan Xiang, Yu-Hang Tang, Zheng Gong
|Mar 09, 2023
Potential Energy Surfaces Sampled in Cremer-Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules.Evangelia Charvati, Huai Sun
|Nov 01, 2021
A Comparative Study of Marginalized Graph Kernel and Message-Passing Neural Network.Yan Xiang, Yu-Hang Tang, Guang Lin
|May 17, 2021
Predicting Single-Substance Phase Diagrams: A Kernel Approach on Graph Representations of Molecules.Yan Xiang, Yu-Hang Tang, Hongyi Liu
|Feb 26, 2019
Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data.Yanze Wu, Huai Sun, Liang Wu
|Sep 13, 2018
Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine Learning.Zheng Gong, Yanze Wu, Liang Wu
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