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Theoretical and Computational Chemistry

Working Paper

One-shot trajectory learning of open quantum systems dynamics

ARIF ULLAH, Pavlo O. Dral

Version 2 posted 09 June 2022

146

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Theoretical and Computational Chemistry

Working Paper

Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models

Yuxinxin Chen, Yi-Fan Hou, Olexandr Isayev, Pavlo O. Dral

Version 2 posted 04 November 2024

772

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Organic Chemistry

Working Paper

Surprising new dynamics phenomena in Diels–Alder reaction of C60 uncovered with AI

Yi-Fan Hou, Quanhao Zhang, Pavlo O. Dral

Version 3 posted 20 June 2024

450

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Theoretical and Computational Chemistry

Working Paper

Four-dimensional spacetime atomistic artificial intelligence models

Fuchun Ge, Lina Zhang, Arif Ullah, Pavlo O. Dral

Version 1 posted 17 March 2022

472

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability

Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev, Pavlo O. Dral

Version 1 posted 23 July 2021

727

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Theoretical and Computational Chemistry

Working Paper

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral

Version 2 posted 17 September 2024

400

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Theoretical and Computational Chemistry

Working Paper

Machine Learning for Absorption Cross Sections

Bao-Xin Xue, Mario Barbatti, Pavlo O. Dral

Version 2 posted 22 July 2020

733

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Materials Chemistry

Working Paper

Interpretable Machine Learning of Two-Photon Absorption

Yuming Su, Yiheng Dai, Yifan Zeng, Caiyun Wei, Yangtao Chen, Fuchun Ge, Peikun Zheng, Da Zhou, Pavlo O. Dral, Cheng Wang

Version 2 posted 22 August 2022

519

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 2 posted 13 September 2022

301

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Theoretical and Computational Chemistry

Working Paper

Speeding up quantum dissipative dynamics of open systems with kernel methods

Arif Ullah, Pavlo O. Dral

Version 2 posted 27 September 2021

463

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23 results in Pavlo O. Dral in Authors: Pavlo O. Dral

One-shot trajectory learning of open quantum systems dynamics

Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models

Surprising new dynamics phenomena in Diels–Alder reaction of C60 uncovered with AI

Four-dimensional spacetime atomistic artificial intelligence models

Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

Machine Learning for Absorption Cross Sections

Interpretable Machine Learning of Two-Photon Absorption

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

Speeding up quantum dissipative dynamics of open systems with kernel methods

23 results in Authors: Pavlo O. Dral