Pavlo O. Dral

13 papers Journal 13
YearRankTypeTitle / Venue / Authors
2025 J jnl
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors.
CoRR
Jakub Martinka, Lina Zhang, Yi-Fan Hou, Mikolaj Martyka, Jirí Pittner, Mario Barbatti, Pavlo O. Dral
2025 J jnl
Active delta-learning for fast construction of interatomic potentials and stable molecular dynamics simulations.
Mach. Learn. Sci. Technol.
Yaohuang Huang, Yi-Fan Hou, Pavlo O. Dral
2025 J jnl
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations.
CoRR
Jinming Hu, Hassan Nawaz, Yuting Rui, Lijie Chi, Arif Ullah, Pavlo O. Dral
2025 J jnl
Artificial Intelligence for Direct Prediction of Molecular Dynamics Across Chemical Space.
CoRR
Fuchun Ge, Pavlo O. Dral
2024 J jnl
All-in-one foundational models learning across quantum chemical levels.
CoRR
Yuxinxin Chen, Pavlo O. Dral
2024 J jnl
MLQD: A package for machine learning-based quantum dissipative dynamics.
Comput. Phys. Commun.
Arif Ullah, Pavlo O. Dral
2024 J jnl
Molecular quantum chemical data sets and databases for machine learning potentials.
Mach. Learn. Sci. Technol.
Arif Ullah, Yuxinxin Chen, Pavlo O. Dral
2024 J jnl
Physics-informed active learning for accelerating quantum chemical simulations.
CoRR
Yi-Fan Hou, Lina Zhang, Quanhao Zhang, Fuchun Ge, Pavlo O. Dral
2023 J jnl
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows.
CoRR
Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
2022 J jnl
A comparative study of different machine learning methods for dissipative quantum dynamics.
Mach. Learn. Sci. Technol.
Luis E. Herrera Rodríguez, Arif Ullah, Kennet J. Rueda Espinosa, Pavlo O. Dral, Alexei A Kananenka
2019 J jnl
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation.
J. Comput. Chem.
Xin Wu, Pavlo O. Dral, Axel Koslowski, Walter Thiel
2019 J jnl
MLatom: A program package for quantum chemical research assisted by machine learning.
J. Comput. Chem.
Pavlo O. Dral
2016 J jnl
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge.
J. Comput. Aided Mol. Des.
Gerhard König, Frank C. Pickard IV, Jing Huang, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee, Pavlo O. Dral, Samarjeet Prasad, Michael R. Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks