Pavlo O. Dral

1. MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods
   2024/06/05 by Lina Zhang, Sebastian V. Pios, Mikołaj Martyka +7 · 1 voice · 9 citations
   Physics and Astronomy · Materials Science · Decision Sciences · #Spectroscopy and Quantum Chemical Studies #Machine Learning in Materials Science #Scientific Computing and Data Management
2. Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning
   2025/05/13 by Mikołaj Martyka, Lina Zhang, Fuchun Ge +4 · 1 voice · 6 citations
   Materials Science · Physics and Astronomy · #Electronic and Structural Properties of Oxides #Machine Learning in Materials Science #Spectroscopy and Quantum Chemical Studies
3. A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
   2025/05/29 by Jakub Martinka, Martinka, Jakub, Lina Zhang +11 · 2 voices · 4 citations
   Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Spectroscopy and Quantum Chemical Studies
4. All-in-one foundational models learning across quantum chemical levels
   2024/09/18 by Yuxinxin Chen, Pavlo O. Dral, Chen, Yuxinxin +1 · 2 citations
   Materials Science · #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science
5. Physics-Informed Neural Networks and Beyond: Enforcing Physical Constraints in Quantum Dissipative Dynamics
   2024/04/22 by Arif Ullah, Ullah, Arif, Yu Huang +5 · 1 citation
   Computer Science · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Neural Networks and Applications #Neural Networks and Reservoir Computing
6. A simple approach to rotationally invariant machine learning of a vector quantity
   2024/11/01 by Jakub Martinka, Marek Pederzoli, Mario Barbatti +2 · 1 voice · 2 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics
7. A simple approach to rotationally invariant machine learning of avector quantity
   2024/07/18 by Jakub Martinka, Martinka, Jakub, Marek Pederzoli +7 · 2 citations
   Computer Science · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Neural Networks and Applications