学者信息
已发表成果：
WOK 论文 47 篇;其它论文 1 篇;图书及章节 2 本;
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Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials
arXiv,,2024-08-21.
Ullah, Arif (1); Dral, Pavlo O. (2, 3)
EI:20240362841 10.48550/arXiv.2408.12058
收录情况：EI -
A simple approach to rotationally invariant machine learning of a vector quantity
arXiv,,2024-07-18.
Martinka, Jakub (1, 2); Pederzoli, Marek (1); Barbatti, Mario (3, 4); Dral, Pavlo O. (5, 6); Pittne...
EI:20240312813 10.48550/arXiv.2407.13468
收录情况：EI -
MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods
JOURNAL OF CHEMICAL THEORY AND COMPUTATION,1549-9618,2024-06-05.
Zhang, Lina; Pios, Sebastian V.; Martyka, Mikolaj; Ge, Fuchun; Hou, Yi-Fan; Chen, Yuxinxin; Chen, L...
WOS:001239888400001 10.1021/acs.jctc.4c00468
收录情况：SCIE -
Physics-Informed Neural Networks and Beyond: Enforcing Physical Constraints in Quantum Dissipative Dynamics
arXiv,,2024-04-22.
Ullah, Arif (1); Huang, Yu (1); Yang, Ming (1); Dral, Pavlo O. (2)
EI:20240182244 10.48550/arXiv.2404.14021
收录情况：EI -
Physics-informed active learning for accelerating quantum chemical simulations
arXiv,,2024-04-17.
Hou, Yi-Fan (1); Zhang, Lina (1); Zhang, Quanhao (1); Ge, Fuchun (1); Dral, Pavlo O. (1)
EI:20240172757 10.48550/arXiv.2404.11811
收录情况：EI -
Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine
JOURNAL OF PHYSICAL CHEMISTRY LETTERS,1948-7185,2024-04-16.
Ge, Fuchun; Wang, Ran; Qu, Chen; Zheng, Peikun; Nandi, Apurba; Conte, Riccardo; Houston, Paul L.; B...
WOS:001203585300001 EI:20241715953379 10.1021/acs.jpclett.4c00746
收录情况：SCIE、EI -
MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods
arXiv,,2024-04-09.
Zhang, Lina (1); Pios, Sebastian V. (2); Martyka, Mikolaj (3); Ge, Fuchun (1); Hou, Yi-Fan (1); Che...
EI:20240156713 10.48550/arXiv.2404.06189
收录情况：EI -
Tell machine learning potentials what they are needed for: Simulation-oriented training exemplified for glycine
arXiv,,2024-03-17.
Ge, Fuchun (1); Wang, Ran (1); Qu, Chen (2); Zheng, Peikun (1, 3); Nandi, Apurba (4, 5); Conte, Ric...
EI:20240131115 10.48550/arXiv.2403.11216
收录情况：EI -
Modern semiempirical electronic structure methods
JOURNAL OF CHEMICAL PHYSICS,0021-9606,2024-01-28.
Dral, Pavlo O.; Hourahine, Ben; Grimme, Stefan
WOS:001149434400008 EI:20240515461738 10.1063/5.0196138
收录情况：SCIE、EI -
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows
JOURNAL OF CHEMICAL THEORY AND COMPUTATION,1549-9618,2024-01-25.
Dral, Pavlo O.; Ge, Fuchun; Hou, Yi-Fan; Zheng, Peikun; Chen, Yuxinxin; Barbatti, Mario; Isayev, Ol...
WOS:001158999800001 10.1021/acs.jctc.3c01203
收录情况：SCIE -
AI-enhanced on-the-fly simulation of nonlinear time-resolved spectra
arXiv,,2024-01-14.
Pios, Sebastian V. (1); Gelin, Maxim F. (2); Ullah, Arif (3); Dral, Pavlo O. (4); Chen, Lipeng (2)
EI:20240045816 10.48550/arXiv.2401.07399
收录情况：EI -
MLQD: A package for machine learning-based quantum dissipative dynamics
Computer Physics Communications,0010-4655,2024-01.
Ullah, Arif; Dral, Pavlo O.
WOS:001097563300001 EI:20234114859415 10.1016/j.cpc.2023.108940
收录情况：SCIE、EI -
Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra
Journal of Physical Chemistry Letters,1948-7185,2024.
Pios, Sebastian V.; Gelin, Maxim F.; Ullah, Arif; Dral, Pavlo O.; Chen, Lipeng
WOS:001174466200001 EI:20240915654539 10.1021/acs.jpclett.4c00107
收录情况：SCIE、EI -
AI in computational chemistry through the lens of a decade-long journey
Chemical Communications,1359-7345,2024.
Dral, Pavlo O.
WOS:001179160500001 EI:20241115734902 10.1039/d4cc00010b
收录情况：SCIE、EI