Featured Publications

Chapter on Machine Learning in Quantum Chemistry in a Tutorial Way
Chapter on Machine Learning in Quantum Chemistry in a Tutorial Way

Pavlo O. Dral, Quantum Chemistry Assisted by Machine Learning. In Advances in Quantum ChemistryChemical Physics and Quantum Chemistry, Volume 81, 1st ed.; Kenneth Ruud, Erkki J. Brändas, Eds. Academic Press: 2020; Vol. 81.

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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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MLatom 1.2: ML absorption spectra
MLatom 1.2: ML absorption spectra

Bao-Xin Xue, Mario Barbatti, Pavlo O. DralMachine Learning for Absorption Cross Sections, J. Phys. Chem. A 2020, 124, 7199–7210. DOI: 10.1021/acs.jpca.0c05310.

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