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Dral, Pavlo O.
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1

MLQD: A package for machine learning-based quantum dissipat..:

Ullah, Arif ; Dral, Pavlo O.
Computer Physics Communications.  294 (2024)  - p. 108940 , 2024
Link: https://doi.org/10.1016/..
 
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2

MLatom 3: A Platform for Machine Learning-Enhanced Computat..:

Dral, Pavlo O. ; Ge, Fuchun ; Hou, Yi-Fan...
Journal of Chemical Theory and Computation.  20 (2024)  3 - p. 1193-1213 , 2024
Link: https://doi.org/10.1021/..
 
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3

Tell Machine Learning Potentials What They Are Needed For: ..:

Ge, Fuchun ; Wang, Ran ; Qu, Chen...
The Journal of Physical Chemistry Letters.  15 (2024)  16 - p. 4451-4460 , 2024
Link: https://doi.org/10.1021/..
 
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4

AI in computational chemistry through the lens of a decade-..:

Dral, Pavlo O.
Chemical Communications.  60 (2024)  24 - p. 3240-3258 , 2024
Link: https://doi.org/10.1039/..
 
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5

Modern semiempirical electronic structure methods:

Dral, Pavlo O. ; Hourahine, Ben ; Grimme, Stefan
The Journal of Chemical Physics.  160 (2024)  4 - p. , 2024
Link: https://doi.org/10.1063/..
 
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6

MLatom Software Ecosystem for Surface Hopping Dynamics in P..:

Zhang, Lina ; Pios, Sebastian V. ; Martyka, Mikołaj...
Journal of Chemical Theory and Computation.  20 (2024)  12 - p. 5043-5057 , 2024
Link: https://doi.org/10.1021/..
 
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7

Artificial-Intelligence-Enhanced On-the-Fly Simulation of N..:

Pios, Sebastian V. ; Gelin, Maxim F. ; Ullah, Arif..
The Journal of Physical Chemistry Letters.  15 (2024)  9 - p. 2325-2331 , 2024
Link: https://doi.org/10.1021/..
 
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8

Semiempirical quantum mechanical methods:

, In: Quantum Chemistry in the Age of Machine Learning,
Dral, Pavlo O. ; Řezáč, Jan - p. 67-92 , 2023
Link: https://doi.org/10.1016/..
 
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9

Improving semiempirical quantum mechanical methods with mac..:

, In: Quantum Chemistry in the Age of Machine Learning,
Dral, Pavlo O. ; Zubatiuk, Tetiana - p. 559-575 , 2023
Link: https://doi.org/10.1016/..
 
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10

Neural networks:

, In: Quantum Chemistry in the Age of Machine Learning,
Dral, Pavlo O. ; Kananenka, Alexei A. ; Ge, Fuchun. - p. 183-204 , 2023
Link: https://doi.org/10.1016/..
 
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11

Quantum chemistry in the age of machine learning:

Dral, Pavlo O , 2023
Link: https://www.sciencedirec..
 
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12

Learning excited-state properties:

, In: Quantum Chemistry in the Age of Machine Learning,
Westermayr, Julia ; Dral, Pavlo O. ; Marquetand, Philipp - p. 467-488 , 2023
Link: https://doi.org/10.1016/..
 
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13

Ultra-fast semi-empirical quantum chemistry for high-throug..:

Bosia, Francesco ; Zheng, Peikun ; Vaucher, Alain...
The Journal of Chemical Physics.  158 (2023)  5 - p. , 2023
Link: https://doi.org/10.1063/..
 
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14

Benchmark of general-purpose machine learning-based quantum..:

Chen, Yuxinxin ; Ou, Yanchi ; Zheng, Peikun...
The Journal of Chemical Physics.  158 (2023)  7 - p. , 2023
Link: https://doi.org/10.1063/..
 
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15

QD3SET-1: a database with quantum dissipative dynamics data..:

Ullah, Arif ; Herrera Rodríguez, Luis E. ; Dral, Pavlo O..
Frontiers in Physics.  11 (2023)  - p. , 2023
Link: https://doi.org/10.3389/..
 
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