MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows
Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, +8 more
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@article{Dral2024,
author = {Dral, Pavlo O. and Ge, Fuchun and Hou, Yi-Fan and Zheng, Peikun and Chen, Yuxinxin and Barbatti, Mario and Isayev, Olexandr and Wang, Cheng and Xue, Bao-Xin and Pinheiro Jr, Max and Su, Yuming and Dai, Yiheng and Chen, Yangtao and Zhang, Lina and Zhang, Shuang and Ullah, Arif and Zhang, Quanhao and Ou, Yanchi},
title = {MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows},
year = {2024},
journal = {J. Chem. Theory Comput.},
volume = {20},
number = {3},
pages = {1193--1213},
doi = {10.1021/acs.jctc.3c01203},
keywords = {machine learning, computational chemistry}
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