Deep reinforcement learning of transition states von Zhang, Jun, Lei, Yao-Kun, Zhang, Zhen, Han, Xu, Li, Maodong, Yang, Lijiang, Yang, Yi Isaac, Gao, Yi Qin

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Enhanced sampling in molecular dynamics von Yang, Yi Isaac, Shao, Qiang, Zhang, Jun, Yang, Lijiang, Gao, Yi Qin

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Simulation Studies of the Self-Assembly of Halogen-Bonded Sierpiński Triangle Fractals von ZHANG, Zhen, XIE, Wen-Jun, Isaac YANG, Yi, SUN, Geng, GAO, Yi-Qin

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Editorial: Combined artificial intelligence and molecular dynamics (AI-MD) methods von Zhang, Leili, Huang, Kai, Yang, Yi Isaac, Shi, Liang

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Temperature Dependence of Homogeneous Nucleation in Ice von Niu, Haiyang, Yang, Yi Isaac, Parrinello, Michele

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Rich Dynamics Underlying Solution Reactions Revealed by Sampling and Data Mining of Reactive Trajectories von Zhang, Jun, Zhang, Zhen, Yang, Yi Isaac, Liu, Sirui, Yang, Lijiang, Gao, Yi Qin

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Combining Metadynamics and Integrated Tempering Sampling von Yang, Yi Isaac, Niu, Haiyang, Parrinello, Michele

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Refining Collective Coordinates and Improving Free Energy Representation in Variational Enhanced Sampling von Yang, Yi Isaac, Parrinello, Michele

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Targeted Adversarial Learning Optimized Sampling von Zhang, Jun, Yang, Yi Isaac, Noé, Frank

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Enhanced Sampling Simulation Reveals How Solvent Influences Chirogenesis of the Intra-Molecular Diels–Alder Reaction von Han, Xu, Zhang, Jun, Yang, Yi Isaac, Zhang, Zhen, Yang, Lijiang, Gao, Yi Qin

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A Perspective on Deep Learning for Molecular Modeling and Simulations von Zhang, Jun, Lei, Yao-Kun, Zhang, Zhen, Chang, Junhan, Li, Maodong, Han, Xu, Yang, Lijiang, Yang, Yi Isaac, Gao, Yi Qin

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Artificial Intelligence Enhanced Molecular Simulations von Zhang, Jun, Chen, Dechin, Xia, Yijie, Huang, Yu-Peng, Lin, Xiaohan, Han, Xu, Ni, Ningxi, Wang, Zidong, Yu, Fan, Yang, Lijiang, Yang, Yi Isaac, Gao, Yi Qin

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Generating High-Precision Force Fields for Molecular Dynamics Simulations to Study Chemical Reaction Mechanisms Using Molecular Configuration Transformer von Yuan, Sihao, Han, Xu, Zhang, Jun, Xie, Zhaoxin, Fan, Cheng, Xiao, Yunlong, Gao, Yi Qin, Yang, Yi Isaac

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Dual reorientation relaxation routes of water molecules in oxyanion's hydration shell: A molecular geometry perspective von Xie, Wen Jun, Yang, Yi Isaac, Gao, Yi Qin

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From predicting to decision making: Reinforcement learning in biomedicine von Liu, Xuhan, Zhang, Jun, Hou, Zhonghuai, Yang, Yi Isaac, Gao, Yi Qin

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Locating Transition Zone in Phase Space von Lei, Yao-Kun, Zhang, Zhen, Han, Xu, Yang, Yi Isaac, Zhang, Jun, Gao, Yi Qin

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Conformational Preadjustment in Aqueous Claisen Rearrangement Revealed by SITS-QM/MM MD Simulations von Zhang, Jun, Yang, Yi Isaac, Yang, Lijiang, Gao, Yi Qin

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Deep learning for variational multiscale molecular modeling von Zhang, Jun, Lei, Yao-Kun, Yang, Yi Isaac, Gao, Yi Qin

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Phase Transition between Crystalline Variants of Ordinary Ice von Li, Maodong, Zhang, Jun, Niu, Haiyang, Lei, Yao-Kun, Han, Xu, Yang, Lijiang, Ye, Zhiqiang, Yang, Yi Isaac, Gao, Yi Qin

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Deep Representation Learning for Complex Free-Energy Landscapes von Zhang, Jun, Lei, Yao-Kun, Che, Xing, Zhang, Zhen, Yang, Yi Isaac, Gao, Yi Qin

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