Featured Publications

Benchmarking machine learning potentials
Benchmarking machine learning potentials

Max Pinheiro Jr, Fuchun Ge, Nicolas Ferré, Pavlo O. Dral, Mario Barbatti. Choosing the right molecular machine learning potential. Chem. Sci.202112, 14396–14413. DOI: 10.1039/D1SC03564A.

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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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MLatom 2 logo
MLatom 2: Introducing a Platform for Atomistic Machine Learning

Pavlo O. Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti, MLatom 2: An Integrative Platform for Atomistic Machine LearningTop. Curr. Chem. 2021379, 27. DOI: 10.1007/s41061-021-00339-5.

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