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Pavlo O. Dral
ORCID
Publication Activity (10 Years)
Years Active: 2016-2024
Publications (10 Years): 7
Top Topics
Data Analysis
Mcgraw Hill
Quantum Computing
Computational Chemistry
Top Venues
CoRR
J. Comput. Chem.
Mach. Learn. Sci. Technol.
Comput. Phys. Commun.
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Publications
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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)