Featured Publications

MLatom 3 for AI-enhanced computational chemistry: JCTC paper and online tutorial
MLatom 3 for AI-enhanced computational chemistry: JCTC paper and online tutorial

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, Yanchi Ou. MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and WorkflowsJ. Chem. Theory Comput. 202420, 1193–1213. DOI: 10.1021/acs.jctc.3c01203.

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Book “Quantum Chemistry in the Age of Machine Learning”
Book “Quantum Chemistry in the Age of Machine Learning”
AIQM1: Artificial Intelligence–Quantum Mechanical Method 1
AIQM1: Artificial Intelligence–Quantum Mechanical Method 1

Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev, Pavlo O. Dral, Artificial Intelligence-Enhanced Quantum Chemical Method with Broad ApplicabilityNat. Commun.202112, 7022. DOI: 10.1038/s41467-021-27340-2.

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