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Journal Articles
- 2024
[j5]Arif Ullah
, Pavlo O. Dral:
MLQD: A package for machine learning-based quantum dissipative dynamics. Comput. Phys. Commun. 294: 108940 (2024)- 2022
- [j4]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): 45016 (2022) - 2019
- [j3]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): 638-649 (2019) - [j2]Pavlo O. Dral:
MLatom: A program package for quantum chemical research assisted by machine learning. J. Comput. Chem. 40(26): 2339-2347 (2019) - 2016
- [j1]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): 989-1006 (2016)
Informal and Other Publications
- 2024
- [i2]Yi-Fan Hou, Lina Zhang, Quanhao Zhang, Fuchun Ge, Pavlo O. Dral:
Physics-informed active learning for accelerating quantum chemical simulations. CoRR abs/2404.11811 (2024) - 2023
- [i1]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 abs/2310.20155 (2023)
Coauthor Index
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