Pavlo O. Dral

According to our database, Pavlo O. Dral authored at least 9 papers between 2016 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

MLQD: A package for machine learning-based quantum dissipative dynamics.

Arif Ullah, Pavlo O. Dral

Comput. Phys. Commun., January, 2024

Molecular quantum chemical data sets and databases for machine learning potentials.

Arif Ullah, Yuxinxin Chen, Pavlo O. Dral

Mach. Learn. Sci. Technol., 2024

All-in-one foundational models learning across quantum chemical levels.

Yuxinxin Chen, Pavlo O. Dral

CoRR, 2024

Physics-informed active learning for accelerating quantum chemical simulations.

Yi-Fan Hou, Lina Zhang, Quanhao Zhang, Fuchun Ge, Pavlo O. Dral

CoRR, 2024

2023

MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows.

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

CoRR, 2023

2022

A comparative study of different machine learning methods for dissipative quantum dynamics.

Luis E. Herrera Rodríguez, Arif Ullah, Kennet J. Rueda Espinosa, Pavlo O. Dral, Alexei A Kananenka

Mach. Learn. Sci. Technol., December, 2022

2019

Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation.

Xin Wu, Pavlo O. Dral, Axel Koslowski, Walter Thiel

J. Comput. Chem., 2019

MLatom: A program package for quantum chemical research assisted by machine learning.

Pavlo O. Dral

J. Comput. Chem., 2019

2016

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.

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

J. Comput. Aided Mol. Des., 2016