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Chemical Engineering and Industrial Chemistry

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Physical Chemistry

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Theoretical and Computational Chemistry

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Kun Yao

4 results in Authors: Kun Yao

Theoretical and Computational Chemistry

Efficient Exploration of Chemical Space with Docking and Deep-Learning

Ying Yang, Kun Yao, Matthew P. Repasky, Karl Leswing, Robert Abel, Brian Shoichet, Steven Jerome

Version 1 posted 04 March 2021

4,878

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2

Citations

Theoretical and Computational Chemistry

Epik: pKa and Protonation State Prediction through Machine Learning

Ryne C. Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah, Karl Leswing, Sean Seekins, Shawn Watts, David Calkins, Jackson Chief Elk, Steven V. Jerome, Matthew P. Repasky, John C. Shelley

Version 3 posted 27 March 2023

2,477

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Theoretical and Computational Chemistry

Learning QM/MM Potential using Equivariant Multiscale Model

Yao-Kun Lei, Kiyoshi Yagi, Yuji Sugita

Version 1 posted 26 February 2024

486

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Theoretical and Computational Chemistry

Efficient Training of Neural Network Potentials for Chemical and Enzymatic Reactions by Continual Learning

Yao-Kun Lei, Kiyoshi Yagi, Yuji Sugita

Version 1 posted 18 October 2024

184

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