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authFullName_s : Pavlo O Dral
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Choosing the right molecular machine learning potential

Max Pinheiro , Fuchun Ge , Nicolas Ferré , Pavlo O Dral , Mario Barbatti
Chemical Science, In press, ⟨10.1039/d1sc03564a⟩
Journal articles hal-03354992v1
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Nonadiabatic Excited-State Dynamics with Machine Learning

Pavlo O Dral , Mario Barbatti , Walter Thiel
Journal of Physical Chemistry Letters, 2018, 9 (19), pp.5660-5663
Journal articles hal-01965451v1
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Kernel Methods

Max Pinheiro Jr , Pavlo O Dral
Pavlo O. Dral. Quantum Chemistry in the Age of Machine Learning, Elsevier, pp.205-232, 2022, 978-0-323-90049-2. ⟨10.1016/B978-0-323-90049-2.00009-3⟩
Book sections hal-03798016v1
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MLatom 2: An Integrative Platform for Atomistic Machine Learning

Pavlo O Dral , Fuchun Ge , Bao-Xin Xue , Yi-Fan Hou , Max Pinheiro , et al.
Topics in current chemistry, 2021, 379, ⟨10.1007/s41061-021-00339-5⟩
Journal articles hal-03256172v1
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Molecular excited states through a machine learning lens

Pavlo O Dral , Mario Barbatti
Nature Reviews Chemistry, 2021, ⟨10.1038/s41570-021-00278-1⟩
Journal articles hal-03231653v1
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WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets

Max Pinheiro Jr , Shuang Zhang , Pavlo O Dral , Mario Barbatti
Scientific Data , 2023, 10, ⟨10.1038/s41597-023-01998-3⟩
Journal articles hal-04005962v1
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Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

Mario Barbatti , Mattia Bondanza , Rachel Crespo-Otero , Baptiste Demoulin , Pavlo O Dral , et al.
Journal of Chemical Theory and Computation, 2022, 18 (11), pp.6851-6865. ⟨10.1021/acs.jctc.2c00804⟩
Journal articles hal-03797941v1
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The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes

Marcel Krug , Maximilian Wagner , Tobias A Schaub , Wen-Shan Zhang , Christoph M Schüsslbauer , et al.
Angewandte Chemie International Edition, In press, ⟨10.1002/anie.202003504⟩
Journal articles hal-02908330v1