Pavlo O. Dral

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 7

Top Topics

Quantum Computing

Computational Chemistry

Top Venues

J. Comput. Chem.

Mach. Learn. Sci. Technol.

Comput. Phys. Commun.

Publications

Arif Ullah, Pavlo O. Dral
MLQD: A package for machine learning-based quantum dissipative dynamics. Comput. Phys. Commun. 294 (2024)
Yi-Fan Hou, Lina Zhang, Quanhao Zhang, Fuchun Ge, Pavlo O. Dral
Physics-informed active learning for accelerating quantum chemical simulations. CoRR (2024)
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
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows. CoRR (2023)
Luis E. Herrera Rodríguez, Arif Ullah, Kennet J. Rueda Espinosa, Pavlo O. Dral, Alexei A Kananenka
A comparative study of different machine learning methods for dissipative quantum dynamics. Mach. Learn. Sci. Technol. 3 (4) (2022)
Pavlo O. Dral
MLatom: A program package for quantum chemical research assisted by machine learning. J. Comput. Chem. 40 (26) (2019)
Xin Wu, Pavlo O. Dral, Axel Koslowski, Walter Thiel
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. J. Comput. Chem. 40 (4) (2019)
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
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. 30 (11) (2016)