Ab Initio Accuracy Neural Network Potential for Drug-Like Molecules
1The Institute of Green Chemistry and Engineering, Nanjing University, Suzhou, Jiangsu 215163, China.
2AI for Science Institute, Beijing 100080, China.
3DP Technology, Beijing 100080, China.
4Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.
5Center for Machine Learning Research, Peking University, Beijing 100871, China.
6School of Mathematical Sciences, Peking University, Beijing 100871, China.
7National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China.
8HEDPS, CAPT, College of Engineering, Peking University, Beijing 100871, China.
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