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)

📭 dral@xmu.edu.cn

📞 +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

Book Chapter

1. 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

1. 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.
2. 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.
3. 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.
4. 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.
5. 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.
6. 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.
7. 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.
8. 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
9. 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
10. 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
11. 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

Publications

ORCID: orcid.org/

PhD Students

Lina Zhang (张丽娜), M.Sc.

📭 linazhang@stu.xmu.edu.cn

🏛️ Room B413, Zengchengkui Building

Education

Publications

ORCID: orcid.org/0000-0002-4202-1067

1. 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.
2. 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.
3. 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.
4. 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)
5. 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.
6. 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

Publications

ORCID: orcid.org/0000-0002-0112-5193

1. 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.
2. 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)
3. 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

1. 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
2. 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)
3. 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)
4. 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
5. 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

1. 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
2. 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/Cs_2.5H_0.5PW₁₂O₄₀ 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

1. 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

1. 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:

1. 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

1. 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)
2. 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
3. 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

1. 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
2. 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
3. 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)
4. 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.