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RESEARCH PAPER · The Journal of Physical Chemistry Letters · 2022

Fewest-Switches Surface Hopping with Long Short-Term Memory Networks

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Fewest-Switches Surface Hopping with Long Short-Term Memory NetworksOriginalStrong phonon mode induced by carbon vacancy accelerating hole transfer in SiC/MoS2 heterostructure13MLQD: A package for machine learning-basedquantum dissipative dynamics1MLQD: A package for machine learning-basedquantum dissipative dynamics0QD3SET-1: a database with quantum dissipative dynamics datasets11Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach14Machine learning accelerated photodynamics simulations31MLQD: A package for machine learning-based quantum dissipative dynamics13Physics-informed neural networks and beyond: enforcing physical constraints in quantum dissipative dynamics12Unsupervised Machine Learning in the Analysis of Nonadiabatic Molecular Dynamics Simulation15Harnessing the leading edge: machine learning ventures in chemistry and materials science3Machine learning accelerated nonadiabatic dynamics simulations of materials with excitonic effects12Challenges and new opportunities for ultrafast chemistry0Intrinsic electric field regulated photoexcited charge carrier transfer at the interface of GeC/MoSSe heterostructure3Machine learning meets su(n) Lie algebra: Enhancing quantum dynamics learning with exact trace conservation4Band-bending-engineered S-scheme MXene-Sc2CF2/2D-PbI2 heterojunctions for concurrent photocatalytic water splitting and CO2+H2-to-methanol conversion9From Short-Sighted to Far-Sighted: A Comparative Study of Recursive Machine Learning Approaches for Open Quantum Systems3Data-Driven Versus Physics-Informed Neural Networks for Nonadiabatic Semiclassical Mapping Dynamics4Excited-State Wave Functions and Energies Predicted by Machine Learning Based on Graph Neural Networks6A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors11A neural network-based intelligent system for substation surveillance video analysis with edge and IoT integration3Rapid Prediction of Hot-Carrier Relaxation by Learning of Nonadiabatic Hamiltonians with Graph Neural Networks6Toward quantum-aware machine learning: Improved prediction of quantum dissipative dynamics via complex valued neural networks1Machine learning accelerated nonadiabatic molecular dynamics of defect-mediated recombination in alkali metal passivated Cu2ZnSnS42

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  1. Strong phonon mode induced by carbon vacancy accelerating hole transfer in SiC/MoS2 heterostructure

    Applied Surface Science · 2023-01-27

    Shuhong Ma, Ningxin Liu, Chaochao Qin, Zhaoyong Jiao

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  2. MLQD: A package for machine learning-basedquantum dissipative dynamics

    ChemRxiv · 2023-03-01

    Arif Ullah, Pavlo O. Dral

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  3. MLQD: A package for machine learning-basedquantum dissipative dynamics

    ChemRxiv · 2023-04-21

    Arif Ullah, Pavlo O. Dral

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  4. QD3SET-1: a database with quantum dissipative dynamics datasets

    Frontiers in Physics · 2023-08-07

    Arif Ullah, Luis E. Herrera Rodríguez, Pavlo O. Dral, Alexei A. Kananenka

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  5. Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach

    The Journal of Physical Chemistry Letters · 2023-08-24

    Tzu Yu Wang, Simon P. Neville, Michael S. Schuurman

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  6. Machine learning accelerated photodynamics simulations

    Chemical Physics Reviews · 2023-09-01

    Jingbai Li, Steven A. Lopez

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  7. MLQD: A package for machine learning-based quantum dissipative dynamics

    Computer Physics Communications · 2023-09-21

    Arif Ullah, Pavlo O. Dral

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  8. Physics-informed neural networks and beyond: enforcing physical constraints in quantum dissipative dynamics

    Digital Discovery · 2024-01-01

    Arif Ullah, Yu Huang, Ming Yang, Pavlo O. Dral

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  9. Unsupervised Machine Learning in the Analysis of Nonadiabatic Molecular Dynamics Simulation

    The Journal of Physical Chemistry Letters · 2024-09-13

    Yifei Zhu, Jiawei Peng, Chao Xu, Zhenggang Lan

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  10. Harnessing the leading edge: machine learning ventures in chemistry and materials science

    Physical Chemistry Chemical Physics · 2025-01-01

    Yuheng Li, Fengming Guo, Shui‐Yang Lien, Abd. Rashid bin Mohd Yusoff, Zhihong Zheng, Jingyun Zhang, Peng Fei Gao

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  11. Machine learning accelerated nonadiabatic dynamics simulations of materials with excitonic effects

    The Journal of Chemical Physics · 2025-01-08

    Sheng-Rui Wang, Qiu Fang, Xiang‐Yang Liu, Wei‐Hai Fang, Ganglong Cui

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  12. Challenges and new opportunities for ultrafast chemistry

    Scientia Sinica Chimica · 2025-02-19

    Di Song, Hongmei Zhao, Andong Xia, Xiangjian Shen

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  13. Intrinsic electric field regulated photoexcited charge carrier transfer at the interface of GeC/MoSSe heterostructure

    Journal of Physics D Applied Physics · 2025-02-28

    Hangyu Li, Yanqi Wang, Shuhong Ma, Zhaoyong Jiao

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  14. Machine learning meets su(n) Lie algebra: Enhancing quantum dynamics learning with exact trace conservation

    The Journal of Chemical Physics · 2025-06-24

    Arif Ullah, Jeremy O. Richardson

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  15. Band-bending-engineered S-scheme MXene-Sc2CF2/2D-PbI2 heterojunctions for concurrent photocatalytic water splitting and CO2+H2-to-methanol conversion

    International Journal of Hydrogen Energy · 2025-06-27

    Jianfeng Ye, Xinhai Wang, Dehai Yu, Songguo Yu, Fuqiang Ai, Lu Shen, Qingquan Xiao, Jin Huang, Quan Xie

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  16. From Short-Sighted to Far-Sighted: A Comparative Study of Recursive Machine Learning Approaches for Open Quantum Systems

    Communications in Computational Chemistry · 2025-08-12

    Arif Ullah

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  17. Data-Driven Versus Physics-Informed Neural Networks for Nonadiabatic Semiclassical Mapping Dynamics

    Communications in Computational Chemistry · 2025-08-14

    Hao Zeng, Xiang Sun

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  18. Excited-State Wave Functions and Energies Predicted by Machine Learning Based on Graph Neural Networks

    Journal of Chemical Theory and Computation · 2025-09-04

    Xiang‐Yang Liu, Dongyi Xiao, Wei‐Hai Fang, Ganglong Cui

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  19. A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors

    The Journal of Physical Chemistry Letters · 2025-11-03

    Jakub Martinka, Lina Zhang, Yi-Fan Hou, Mikołaj Martyka, Jiřı́ Pittner, Mario Barbatti, Pavlo O. Dral

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  20. A neural network-based intelligent system for substation surveillance video analysis with edge and IoT integration

    EURASIP Journal on Wireless Communications and Networking · 2025-11-19

    Bing Tong, Yuyao Li, Xin Chen

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  21. Rapid Prediction of Hot-Carrier Relaxation by Learning of Nonadiabatic Hamiltonians with Graph Neural Networks

    Journal of Chemical Theory and Computation · 2026-02-27

    Kong Meng, Haoran Lu, Xuhui Xu, Oleg V. Prezhdo, Run Long

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  22. Toward quantum-aware machine learning: Improved prediction of quantum dissipative dynamics via complex valued neural networks

    The Journal of Chemical Physics · 2026-03-02

    Muhammad Atif, Arif Ullah, Ming Yang

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  23. Machine learning accelerated nonadiabatic molecular dynamics of defect-mediated recombination in alkali metal passivated Cu2ZnSnS4

    The Journal of Chemical Physics · 2026-06-01

    Zhaosheng Zhang, 熊清, Yanbo Liu, Jiadong Liu, Wutong Zhang

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