Publications

2026

1. 

   Toward Machine Learning Enhancement of Accelerated Surface Hopping with Scaled Spin–Orbit Couplings

   Jakub Martinka, Mahesh Kumar Sit, Pavlo O. Dral, and Jiří Pittner

   2026 arXiv:2604.25603

   Post Paper Bib

   @misc{Martinka2026a,
     author = {Martinka, Jakub and Sit, Mahesh Kumar and Dral, Pavlo O. and Pittner, Jiří},
     title = {Toward Machine Learning Enhancement of Accelerated Surface Hopping with Scaled Spin--Orbit Couplings},
     year = {2026},
     month = apr,
     eprint = {2604.25603},
     archiveprefix = {arXiv},
     primaryclass = {physics.chem-ph},
   }

2. 

   Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics

   Jakub Martinka, Mikołaj Martyka, Biman Medhi, Jiří Pittner, and Pavlo O. Dral

   Journal of Chemical Theory and Computation 22, 2467–2479 , 2026 DOI:10.1021/acs.jctc.5c02137

   Post Paper GitHub Bib

   @article{Martinka2026,
     author = {Martinka, Jakub and Martyka, Mikołaj and Medhi, Biman and Pittner, Jiří and Dral, Pavlo O.},
     journal = {Journal of Chemical Theory and Computation},
     title = {Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics},
     year = {2026},
     issn = {1549-9626},
     month = feb,
     number = {5},
     pages = {2467--2479},
     volume = {22},
     doi = {10.1021/acs.jctc.5c02137},
     publisher = {American Chemical Society (ACS)},
   }

2025

1. 

   A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors

   Jakub Martinka, Lina Zhang, Yi-Fan Hou, Mikołaj Martyka, Jiří Pittner, Mario Barbatti, and Pavlo O. Dral

   J. Phys. Chem. Lett. 16, 11732–11744 , 2025 DOI:10.1021/acs.jpclett.5c02810

   Post Paper GitHub Bib

   @article{Martinka2025,
     author = {Martinka, Jakub and Zhang, Lina and Hou, Yi-Fan and Martyka, Mikołaj and Pittner, Jiří and Barbatti, Mario and Dral, Pavlo O.},
     journal = {J. Phys. Chem. Lett.},
     title = {A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors},
     year = {2025},
     issn = {1948-7185},
     month = nov,
     number = {45},
     pages = {11732--11744},
     volume = {16},
     doi = {10.1021/acs.jpclett.5c02810},
     fjournal = {The Journal of Physical Chemistry Letters},
     publisher = {American Chemical Society (ACS)},
   }

2024

1. 

   A Simple Approach to Rotationally Invariant Machine Learning of a Vector Quantity

   Jakub Martinka, Marek Pederzoli, Mario Barbatti, Pavlo O. Dral, and Jiří Pittner

   J. Chem. Phys. 161, 174104 , 2024 DOI:10.1063/5.0230176

   Post Paper Bib

   @article{Martinka2024,
     author = {Martinka, Jakub and Pederzoli, Marek and Barbatti, Mario and Dral, Pavlo O. and Pittner, Jiří},
     journal = {J. Chem. Phys.},
     title = {A Simple Approach to Rotationally Invariant Machine Learning of a Vector Quantity},
     year = {2024},
     issn = {1089-7690},
     month = nov,
     number = {17},
     volume = {161},
     pages = {174104},
     doi = {10.1063/5.0230176},
     fjournal = {The Journal of Chemical Physics},
     publisher = {AIP Publishing},
   }