People
Please write directly to Dr. Pavlo Dral (dral@xmu.edu.cn), if you want to apply for a master, PhD or post-doc position.

Group Leader

Prof. Dr. Pavlo O. Dral, Outstanding Youth (Overseas, 2021)
📞 +86 592 2189445
🏛️ Room B307, Zengchengkui Building
Assistant Dean in international admissions matters, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University
Founder of MLatom – a package for atomistic machine learning simulations
Member of:
- State Key Laboratory of Physical Chemistry of Solid Surfaces (PCOSS)
- Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry (FTCC)
More about Pavlo | Publication list | dr-dral.com
Research Assistant

Yaohuang Huang (黄瑶煌)
M.Sc. (Sun Yat-sen), B.Eng. (Guangdong University of Technology)
📭 yaohuang@xmu.edu.cn
🏛️ Room B307, Zengchengkui Building
Postdoc

Arif Ullah (欧拉), Ph.D
📭 ua2024@xmu.edu.cn
🏛️ Room B304, Zengchengkui Building
Founder of MLQD: A package for machine learning-based quantum dissipative dynamics
Postdoctoral (XMU, Shanghai New York U.), Ph.D.(USTC), M.Sc.(Quaid-i-Azam)
Education
From 2021 | Postdoc fellow Xiamen University |
2020-2021 | Postdoc fellow Shanghai New York University |
2015-2019 | PhD in chemistry University of Science and Technology of China Thesis: Stochastic equation of motion (SEOM) approach to fermionic dissipative systems |
2012-2014 | Master of Science in physics Quaid-i-Azam University Thesis: Monte-Carlo simulation of stochastic differential equations in Plasma physics |
Book Chapter
- Lina Zhang, Arif Ullah , Max Pinheiro Jr, Mario Barbatti*, Pavlo O. Dral*, Excited-state dynamics with machine learning in Quantum Chemistry in the Age of Machine Learning. Pavlo O. Dral, Ed. Elsevier: 2023. DOI: 10.1016/B978-0-323-90049-2.00008-1.
Publications
ORCID: orcid.org/0000-0003-1702-3463
- Arif Ullah*, Pavlo O. Dral*, MLQD: A package for machine learning-based quantum dissipative dynamics,
Preprint on arXiv: https://doi.org/10.48550/arXiv.2303.01264. - Arif Ullah, Luis E. Herrera Rodrıguez, Pavlo O. Dral*, Alexei A. Kananenka*, QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets,
Preprint on arXiv: https://doi.org/10.48550/arXiv.2301.12096. - Luis E. Herrera Rodrıguez, Arif Ullah, Kennet J. Rueda Espinosa, Pavlo O. Dral*, Alexei A. Kananenka*, A comparative study of different machine learning methods for dissipative quantum dynamics, 2022, Machine Learning: Science and Technology, accepted. DOI: https://doi.org/10.1088/2632-2153/ac9a9d | (blog post)
Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-b92fq | https://arxiv.org/abs/2207.02417. - Arif Ullah*, Pavlo O. Dral*, One-shot trajectory learning of open quantum systems dynamics, J. Phys. Chem. Lett. 2022, 13, 6037–6041. DOI: https://doi.org/10.1021/acs.jpclett.2c01242 | (blog post)
Preprint on arXiv: https://doi.org/10.48550/arXiv.2204.12661. - Fuchun Ge, Lina Zhang, Arif Ullah, Pavlo O. Dral*, Four-dimensional spacetime atomistic artificial intelligence models, 2022, (submitted)
Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-qf75v. - Arif Ullah*, Pavlo O. Dral*, Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics, Nat. Commun. 2022, 13, 1930. DOI: 10.1038/s41467-022-29621-w. (blog post)
Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2021-d2ksx. - Arif Ullah*, Pavlo O. Dral*. Speeding up quantum dissipative dynamics of open systems with kernel methods, New J. Phys., 2021, 23, 113019. DOI: 10.1088/1367-2630/ac3261. Preprint on ChemRxiv: http://doi.org/10.33774/chemrxiv-2021-fgnrk.
- Arif Ullah, Lu Han, Yun-An Yan, Xiao Zheng, YiJing Yan, and Vladimir Chernyak, Stochastic equation of motion approach to fermionic dissipative dynamics. II. Numerical implementation, J. Chem. Phys. 2020, 152, 204106. DOI: 10.1063/1.5142166
- Lu Han, Arif Ullah, Yun-An Yan, Xiao Zheng, YiJing Yan, and Vladimir Chernyak , Stochastic equation of motion approach to fermionic dissipative dynamics. I. Formalism, J. Chem. Phys. 2020, 152, 204105. DOI: 10.1063/1.5142164
- Hong Gong, Arif Ullah, LvZhou Ye, Xiao Zheng, and YiJing Yan , Quantum entanglement of parallel-coupled double quantum dots: A theoretical study using the hierarchical equations of motion approach, Chinese J. Chem. Phys. 2018, 31, 510-516. DOI: 10.1063/1674-0068/31/CJCP1806138
- Arif Ullah, Majid Khan, M. Kamran, R. Khan, and Zhengmao Sheng. Monte-Carlo Simulation of a Stochastic Differential Equation. Plasma Sci. Technol. 2017, 19, 125001. DOI: 10.1088/2058-6272/aa8f3f
Assistant Research Associate

Seyedeh Fatemeh Alavi, Ph.D
📭 s.fatemealavi@outlook.com
🏛️ Room B304, Zengchengkui Building
Ph.D.(University of Tehran), M.Sc.(University of Isfahan)
Education
From 2023 | Assistant research associate Xiamen University |
2012-2017 | PhD in Physical Chemistry University of Tehran Thesis:Exact calculation of rovibronic lines intensity of diatomic molecules:CaH, CH+, MgD |
2008-2011 | Master in chemistry University of Isfahan Thesis:Evolution dynamics of the free electron wavepacket into bound electron wave function |
Publications
ORCID: orcid.org/
PhD Students

Lina Zhang (张丽娜), M.Sc.
📭 linazhang@stu.xmu.edu.cn
🏛️ Room B413, Zengchengkui Building
Education
From 2020 | PhD |
2017–2020 | Master of Science in physical chemistry Xiamen University Supervisor: Zhenhua Chen Thesis: Investigation on the Electron Transfer Mechanism of Mixed-Valence Dinuclear Ruthenium Complexes: A Case Study of the Creutz-Taube Ion |
2013–2017 | Bachelor of Science in materials chemistry China University of Petroleum (East China) Thesis: Theoretical Investigation of the “Anti-electrostatic” Hydrogen and Halogen Bonds |
Publications
ORCID: orcid.org/0000-0002-4202-1067
- Lina Zhang, Arif Ullah, Max Pinheiro Jr, Mario Barbatti*, Pavlo O. Dral*. Excited-state dynamics with machine learning. In Quantum Chemistry in the Age of Machine Learning, Pavlo O. Dral, Ed. Elsevier: 2023. DOI: 10.1016/B978-0-323-90049-2.00008-1.
- Mingxing Ren, Xin Liu, Lina Zhang, Xuhui Lin, Wei Wu*, Zhenhua Chen*. Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF. J. Chem. Phys. 2022, 157, 084106. DOI: 10.1063/5.0097614.
- Fuchun Ge, Lina Zhang, Arif Ullah, Pavlo O. Dral*. Four-dimensional spacetime atomistic artificial intelligence models. 2022.
Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-qf75v. - Lina Zhang, Shuang Zhang, Alec Owens*, Sergei N. Yurchenko, Pavlo O. Dral*. VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces. Sci. Data, 2022, 9, 84. DOI: 10.1038/s41597-022-01185-w. (blog post)
- Mingxing Ren, Lina Zhang, Yang Jiao, Zhenhua Chen,* Wei Wu. Extended Mulliken–Hush Method with Applications to the Theoretical Study of Electron Transfer. J. Chem. Theory Comput. 2021, 17, 6861–6875. DOI: 10.1021/acs.jctc.1c00603.
- Changwei Wang*, Yuzhuang Fu, Lina Zhang, David Danovich, Sason Shaik*, Yirong Mo*. Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature? J. Comput. Chem. 2018, 39, 481–487. DOI: 10.1002/jcc.25068.

Fuchun Ge (葛赋春), M.Sc.
📭 gefuchun@stu.xmu.edu.cn
🏛️ Room B304, Zengchengkui Building
Education
From 2021 | PhD |
2018–2021 | Master of Science in analytical chemistry Xiamen University Supervisor: Qiuquan Wang Thesis: Nanoscopic Imaging Platform Based on DNA Origami Structure |
2014–2018 | Bachelor of Science in chemistry Xiamen University Thesis: Fluorescent Labeling and Lanthanide Modification of Silica Nanoparticles |
Publications
ORCID: orcid.org/0000-0002-0112-5193
- Max Pinheiro Jr*, Fuchun Ge, Nicolas Ferré, Pavlo O. Dral*, Mario Barbatti*. Choosing the right molecular machine learning potential. Chem. Sci. 2021, 12, 14396–14413. DOI: 10.1039/D1SC03564A. (blog post | tutorial)
Preprint on ChemRxiv: https://doi.org/10.33774/chemrxiv-2021-txl5t. - Pavlo O. Dral*, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti, MLatom 2: An Integrative Platform for Atomistic Machine Learning. Top. Curr. Chem. 2021, 379, 27. DOI: 10.1007/s41061-021-00339-5. (blog post)
- Rong Yuan, Fuchun Ge, Yong Liang, Yang Zhou, Limin Yang, Qiuquan Wang*, Viruslike Element-Tagged Nanoparticle Inductively Coupled Plasma Mass Spectrometry Signal Multiplier: Membrane Biomarker Mediated Cell Counting. Anal. Chem. 2019, 91, 4948–4952. DOI: 10.1021/acs.analchem.9b00749
Co-supervised PhD Students

Peikun Zheng (郑培锟), B.Sc.
📭 pkzheng@stu.xmu.edu.cn
🏛️ Room B413, Zengchengkui Building
Education
From 2017 | PhD(Supervisors: Wei Wu, Peifeng Su & Pavlo O. Dral) |
2013–2017 | Bachelor of Science in chemistry Xiamen University |
Publications
ORCID: orcid.org/0000-0002-0248-936X
- Peikun Zheng, Zixi Gan, Chen Zhou*, Peifeng Su*, and Wei Wu*. λ-DFVB(U): A hybrid density functional valence bond method based on unpaired electron density. J. Chem. Phys. 2022, 156, 204103. DOI: 10.1063/5.0091592
- Peikun Zheng, Wudi Yang, Wei Wu, Olexandr Isayev*, Pavlo O. Dral*. Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods. J. Phys. Chem. Lett. 2022, 13, 3479–3491. DOI: 10.1021/acs.jpclett.2c00734. (blog post | tutorial)
- Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev*, Pavlo O. Dral*, Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability, Nat. Commun., 2021, 12, 7022. DOI: 10.1038/s41467-021-27340-2. (blog post | tutorial)
- Peikun Zheng, Chenru Ji, Fuming Ying, Peifeng Su, Wei Wu, A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited. Molecules. 2021, 26, 521. DOI: 10.3390/molecules26030521
- Fuming Ying, Chen Zhou, Peikun Zheng, Jiamin Luan, Peifeng Su,* Wei Wu, λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter. Front. Chem. 2019, 7, 225. DOI: 10.3389/fchem.2019.00225.

Yeyun Chen (陈烨赟), M.Sc.
📭 yeyunchen@xmu.edu.cn
🏛️ Room B304, Zengchengkui Building
Education
From 2022 | Ph.D candidate in Artificial Intelligence |
2017–2020 | Master of Science in Physical Chemistry Xiamen University Supervisor: Yong Wang |
2013–2017 | Bachelor of Engineering in Applied Chemistry Minnan Normal University |
Publications
ORCID: https://orcid.org/0000-0001-7234-0993
- Liang Liu, Zenan Lin, Shanya Lin, Yeyun Chen, Lina Zhang, Shaopeng Chen, Xianhua Zhang, Jingdong Lin, Zhaoxia Zhang, Shaolong Wan*, Yong Wang, Conversion of syngas to methanol and DME on highly selective Pd/ZnAl2O4 catalyst, Journal of Energy Chemistry, 2021, 58, 564-572, DOI: 10.1016/j.jechem.2020.10.003
- Yan Wan, Lina Zhang, Yeyun Chen, Jinhan Lin, Wenda Hu, Shuai Wang, Jingdong Lin, Shaolong Wan* and Yong Wang, One-pot synthesis of gluconic acid from biomassderived levoglucosan using a Au/Cs2.5H0.5PW12O40 catalyst, Green Chem., 2019, 21, 6318–6325. DOI: 10.1039/c9gc03066b
Master Students

Shuang Zhang (张塽), B.Sc.
📭 shuangz@stu.xmu.edu.cn
🏛️ Room B304, Zengchengkui Building
Education
From 2020 | Master of Science in physical chemistry |
2015–2020 | Bachelor of Science in chemistry Fujian Normal University Thesis: Synthesis of a series of waterborne polyurethane of different graphene/ nickel complex content by in-situ polymerization |
Publications
ORCID: orcid.org/0000-0002-1422-7295
- Lina Zhang, Shuang Zhang, Alec Owens*, Sergei N. Yurchenko, Pavlo O. Dral*, VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces, Sci. Data, 2022, 9, 84. DOI: 10.1038/s41597-022-01185-w. (blog post)

Wudi Yang (杨吴迪), B.Sc.
📭 yangwudi@stu.xmu.edu.cn
🏛️ Room B304, Zengchengkui Building
Education
From 2020 | Professional Master in Materials and Chemical Engineering |
2015–2019 | Bachelor of Science in Applied Chemistry Nanyang Normal University Thesis: Diaphragm-free Double-Cell Electrolyzed Water System Based on MoSe2-NixSey Cathode Material |
Publications
ORCID: orcid.org/0000-0002-4989-4012
- Peikun Zheng, Wudi Yang, Wei Wu, Olexandr Isayev*, Pavlo O. Dral*. Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods. J. Phys. Chem. Lett. 2022, 13, 3479–3491. DOI: 10.1021/acs.jpclett.2c00734. (blog post | tutorial)

Linqiang Wei (魏淋强), B.Sc.
📭 williamqyangyang@gmail.com
🏛️ Room B304, Zengchengkui Building
Education
From 2021 | Master of Science in physical chemistry |
2017–2021 | Bachelor of Science in chemistry Shaanxi Normal University Thesis: Study on Preparation and Properties of Biomedical Titanium Alloy Surface Gel Skin |

Ran Wang (汪然), B.Sc.
📭 wangran@stu.xmu.edu.cn
🏛️ Room B304, Zengchengkui Building
Education
From 2021 | Master of Science in physical chemistry |
2017–2021 | Bachelor of Science in chemistry Shandong Normal University Thesis:Theoretical Study on Nickel、Manganese Synergistically Catalyzed Hydrocarboxylations of Olefins with CO2 |

Yuxinxin Chen (陈余忻忻), B.Sc.
📭 chenyxx@stu.xmu.edu.cn
🏛️ Room B304, Zengchengkui Building
Education
From 2022 | Master of Science in physical chemistry |
2017–2021 | Bachelor of Science in pharmacy Sun Yat-sen University Thesis: Synthesis planning of Terpenoids Based on Deep Learning |
Publications
ORCID:
- Tao Zeng, Yuxinxin Chen, Yongxing Jian, Fan Zhang, Ruibo Wu*. Chemotaxonomic investigation of plant terpenoids with an established database (TeroMOL). New Phytologists. 2022, 235, 662-673. DOI: 10.1111/nph.18133
Undergraduate Students

Yifan Hou (侯一帆)
📭 yfhou2000@stu.xmu.edu.cn
🏛️ Room B304, Zengchengkui Building
Publications
ORCID: https://orcid.org/0000-0001-9188-5323
- Pavlo O. Dral*, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti, MLatom 2: An Integrative Platform for Atomistic Machine Learning. Top. Curr. Chem. 2021, 379, 27. DOI: 10.1007/s41061-021-00339-5. (blog post)
- Yi-Fan Hou, Pavlo O. Dral*. Kernel method potentials. In Quantum Chemistry in the Age of Machine Learning, Pavlo O. Dral, Ed. Elsevier: 2023. DOI: 10.1016/B978-0-323-90049-2.00020-2
- Yi-Fan Hou, Fuchun Ge, Pavlo O. Dral. Explicit learning of derivatives with the KREG and pKREG models on the example of accurate representation of molecular potential energy surfaces. 2022, submitted. Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-b5bnt.

Yanchi Ou (欧彦池)
📭 yanchiou@stu.xmu.edu.cn
🏛️ Room B304, Zengchengkui Building
Group photos





Alumni

Bao-Xin Xue (薛宝鑫), M.Sc.
Former master student
Education
2019–2022 | Master of Science in physical chemistry Xiamen University Thesis: Absorption Spectrum Simulation with Machine Learning Nuclear Ensemble Approach |
2015–2019 | Bachelor of Science in chemistry Fuzhou University Thesis: The perovskite solar cells based on mesoporous TiO2 |
Publications
ORCID: orcid.org/0000-0003-1803-3786
- Pavlo O. Dral*, Tetiana Zubatiuk, Bao-Xin Xue, Learning from multiple quantum chemical methods: Δ-learning, transfer learning, co-kriging, and beyond. In Quantum Chemistry in the Age of Machine Learning, Pavlo O. Dral, Ed. Elsevier: 2022, in press. Paperback ISBN: 9780323900492
- Pavlo O. Dral*, Alexei Kananenka*, Fuchun Ge, Bao-Xin Xue, Neural networks. In Quantum Chemistry in the Age of Machine Learning, Pavlo O. Dral, Ed. Elsevier: 2022, in press. Paperback ISBN: 9780323900492
- Pavlo O. Dral*, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti, MLatom 2: An Integrative Platform for Atomistic Machine Learning. Top. Curr. Chem. 2021, 379, 27. DOI: 10.1007/s41061-021-00339-5. (blog post)
- Bao-Xin Xue, Mario Barbatti*, Pavlo O. Dral*, Machine Learning for Absorption Cross Sections, J. Phys. Chem. A 2020, 124, 7199–7210. DOI: 10.1021/acs.jpca.0c05310.
Preprint on ChemRxiv, DOI: 10.26434/chemrxiv.12594191.