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Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecular Simulation.

Y. Xiang, Y. Tang, Z. Gong, H. Liu, L. Wu, G. Lin, and H. Sun. CoRR, (2022)

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Ying Huai

Mi Huaifeng

Yen Huai Liu

Huai-Chu Wang

Yü-Sün Sun

Other publications of authors with the same name

Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains.M. McQuaid, H. Sun, and D. Rigby. J. Comput. Chem., 25 (1): 61-71 (2004)A Coarse-Grained Force Field Parameterized for MgCl2 and CaCl2 Aqueous Solutions.Z. Gong, and H. Sun. J. Chem. Inf. Model., 57 (7): 1599-1608 (July 2017)Efficient Exploration of Chemical Compound Space Using Active Learning for Prediction of Thermodynamic Properties of Alkane Molecules.Y. Xiang, Y. Tang, Z. Gong, H. Liu, L. Wu, G. Lin, and H. Sun. J. Chem. Inf. Model., 63 (21): 6515-6524 (November 2023)Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecular Simulation.Y. Xiang, Y. Tang, Z. Gong, H. Liu, L. Wu, G. Lin, and H. Sun. CoRR, (2022)Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine Learning.Z. Gong, Y. Wu, L. Wu, and H. Sun. J. Chem. Inf. Model., 58 (12): 2502-2516 (2018)Purple Dragons and Yellow Toadstools a Versatile Exercise for Introducing Students to Negotiated Consensus.B. Coppola, I. Plough, and H. Sun. Science and Engineering Ethics, 25 (4): 1261-1269 (2019)Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adducts.Y. Liu, and H. Sun. J. Comput. Chem., 32 (7): 1279-1285 (2011)Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide.F. Cao, J. Deetz, and H. Sun. Journal of Chemical Information and Modeling, 57 (1): 50-59 (2017)A Comparative Study of Marginalized Graph Kernel and Message-Passing Neural Network.Y. Xiang, Y. Tang, G. Lin, and H. Sun. J. Chem. Inf. Model., 61 (11): 5414-5424 (2021)Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data.Y. Wu, H. Sun, L. Wu, and J. Deetz. J. Comput. Chem., 40 (16): 1586-1592 (2019)

BibSonomy

Disambiguation of "Sun, Huai"