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Yi Qin Gao

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Generating High-Precision Force Fields for Molecular Dynamics Simulations to Study Chemical Reaction Mechanisms using Molecular Configuration Transformer

Dec 31, 2023
Sihao Yuan, Xu Han, Zhaoxin Xie, Cheng Fan, Yi Issac Yang, Yi Qin Gao

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Machine-Learned Invertible Coarse Graining for Multiscale Molecular Modeling

May 02, 2023
Jun Zhang, Xiaohan Lin, Weinan E, Yi Qin Gao

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DSDP: A Blind Docking Strategy Accelerated by GPUs

Mar 16, 2023
YuPeng Huang, Hong Zhang, Siyuan Jiang, Dajiong Yue, Xiaohan Lin, Jun Zhang, Yi Qin Gao

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Few-Shot Learning of Accurate Folding Landscape for Protein Structure Prediction

Aug 20, 2022
Jun Zhang, Sirui Liu, Mengyun Chen, Haotian Chu, Min Wang, Zidong Wang, Jialiang Yu, Ningxi Ni, Fan Yu, Diqing Chen, Yi Isaac Yang, Boxin Xue, Lijiang Yang, Yuan Liu, Yi Qin Gao

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PSP: Million-level Protein Sequence Dataset for Protein Structure Prediction

Jun 24, 2022
Sirui Liu, Jun Zhang, Haotian Chu, Min Wang, Boxin Xue, Ningxi Ni, Jialiang Yu, Yuhao Xie, Zhenyu Chen, Mengyun Chen, Yuan Liu, Piya Patra, Fan Xu, Jie Chen, Zidong Wang, Lijiang Yang, Fan Yu, Lei Chen, Yi Qin Gao

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Molecular CT: Unifying Geometry and Representation Learning for Molecules at Different Scales

Dec 24, 2020
Jun Zhang, Yaqiang Zhou, Yao-Kun Lei, Yi Isaac Yang, Yi Qin Gao

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Deep Reinforcement Learning of Transition States

Nov 13, 2020
Jun Zhang, Yao-Kun Lei, Zhen Zhang, Xu Han, Maodong Li, Lijiang Yang, Yi Isaac Yang, Yi Qin Gao

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A Perspective on Deep Learning for Molecular Modeling and Simulations

Apr 25, 2020
Jun Zhang, Yao-Kun Lei, Zhen Zhang, Junhan Chang, Maodong Li, Xu Han, Lijiang Yang, Yi Isaac Yang, Yi Qin Gao

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Learning Clustered Representation for Complex Free Energy Landscapes

Jun 07, 2019
Jun Zhang, Yao-Kun Lei, Xing Che, Zhen Zhang, Yi Isaac Yang, Yi Qin Gao

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