Showing 1 - 3 results of 3 for search 'Pavlo O Dral', query time: 0.01s Refine Results
  1. 1
    Active delta-learning for fast construction of interatomic potentials and stable molecular dynamics simulations

    Active delta-learning for fast construction of interatomic potentials and stable molecular dynamics simulations by Yaohuang Huang, Yi-Fan Hou, Pavlo O Dral

    Published 2025-01-01
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  2. 2
    Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

    Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning by Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral

    Published 2025-05-01
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  3. 3
    The Best DFT Functional Is the Ensemble of Functionals

    The Best DFT Functional Is the Ensemble of Functionals by Yuting Rui, Yuxinxin Chen, Elena Ivanova, Vignesh Balaji Kumar, Szymon Śmiga, Ireneusz Grabowski, Pavlo O. Dral

    Published 2024-12-01
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