MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows

Authors: Pavlo O. Dral*, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, and Yanchi Ou

Link: https://doi.org/10.1021/acs.jctc.3c01203