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.

April 24, 2022. From left to right: Yanchi Ou (欧彦池), Bao-Xin Xue (薛宝鑫), Wudi Yang (杨吴迪), Arif Ullah, Linqiang Wei (魏淋强), Yifan Hou (侯一帆), Shuang Zhang (张塽), Pavlo Dral, Fuchun Ge (葛赋春), Ran Wang (汪然), Xi Jin (金曦 – visiting scientist), Peikun Zheng (郑培锟, co-supervised), Lina Zhang (张丽娜)

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

Postdoctoral (XMU, Shanghai New York U.), Ph.D.(USTC), M.Sc.(Quaid-i-Azam)

Education

From 2021Postdoc fellow
Xiamen University
2020-2021Postdoc fellow
Shanghai New York University
2015-2019PhD in chemistry
University of Science and Technology of China
Thesis: Stochastic equation of motion (SEOM) approach to fermionic dissipative systems
2012-2014Master of Science in physics
Quaid-i-Azam University
Thesis: Monte-Carlo simulation of stochastic differential equations in Plasma physics

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. 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.
  2. 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.
  3. 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.
  4. 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.
  5. Arif Ullah*, Pavlo O. Dral*. Speeding up quantum dissipative dynamics of open systems with kernel methodsNew J. Phys.202123, 113019. DOI: 10.1088/1367-2630/ac3261. Preprint on ChemRxivhttp://doi.org/10.33774/chemrxiv-2021-fgnrk.
  6. Arif UllahLu HanYun-An YanXiao ZhengYiJing 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
  7. Lu Han, Arif UllahYun-An YanXiao ZhengYiJing 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
  8. Hong GongArif UllahLvZhou YeXiao 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
  9. 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

PhD Students

Lina Zhang (张丽娜), M.Sc.

📭 linazhang@stu.xmu.edu.cn

🏛️ Room B413, Zengchengkui Building

Education

From 2020PhD
2017–2020Master 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
2013–2017Bachelor 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

  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 surfacesSci. Data20229, 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. 202117, 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. Chem201839, 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 2021PhD
2018–2021Master of Science in analytical chemistry
Xiamen University
Supervisor: Qiuquan Wang
Thesis: Nanoscopic Imaging Platform Based on DNA Origami Structure
2014–2018Bachelor of Science in chemistry
Xiamen University
Thesis: Fluorescent Labeling and Lanthanide Modification of Silica Nanoparticles

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. 202112, 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 2017PhD(Supervisors: Wei Wu, Peifeng Su & Pavlo O. Dral)
2013–2017Bachelor of Science in chemistry
Xiamen University

Publications

ORCID: orcid.org/0000-0002-0248-936X

  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 MethodsJ. Phys. Chem. Lett. 202213, 3479–3491. DOI: 10.1021/acs.jpclett.2c00734. (blog post | tutorial)
  2. Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev*, Pavlo O. Dral*, Artificial Intelligence-Enhanced Quantum Chemical Method with Broad ApplicabilityNat. Commun.202112, 7022. DOI: 10.1038/s41467-021-27340-2. (blog post | tutorial)
  3. 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
  4. 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 2022Ph.D candidate in Artificial Intelligence
2017–2020Master of Science in Physical Chemistry
Xiamen University
Supervisor: Yong Wang
2013–2017Bachelor 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/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 2020Master of Science in physical chemistry
2015–2020Bachelor 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 surfacesSci. Data20229, 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 2020Professional Master in Materials and Chemical Engineering
2015–2019Bachelor 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 MethodsJ. Phys. Chem. Lett. 202213, 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 2021Master of Science in physical chemistry
2017–2021Bachelor 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 2021Master of Science in physical chemistry
2017–2021Bachelor 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 2022Master of Science in physical chemistry
2017–2021Bachelor 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. 2022submitted. Preprint on ChemRxivhttps://doi.org/10.26434/chemrxiv-2022-b5bnt.

Yanchi Ou (欧彦池)

📭 yanchiou@stu.xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Group photos

Oct. 30, 2022. From left to right: Yifan Hou (侯一帆), Arif Ullah, Pavlo Dral, Yuxinxin Chen(陈余忻忻),Peikun Zheng (郑培锟), Wudi Yang (杨吴迪), Lina Zhang (张丽娜), Fuchun Ge (葛赋春), Yaohuang Huang (黄瑶煌)
January 2, 2022. From left to right: Peikun Zheng (郑培锟), Yifan Hou (侯一帆), Wudi Yang (杨吴迪), Arif Ullah, Pavlo Dral, Fuchun Ge (葛赋春), Ran Wang (汪然), Linqiang Wei (魏淋强), Yanchi Ou (欧彦池)
December 26, 2020. From left to right: Fuchun Ge (葛赋春 – joining us in 2021 as a PhD student), Shuang Zhang (张塽), Bao-Xin Xue (薛宝鑫), Lina Zhang (张丽娜), Wudi Yang (杨吴迪), Peikun Zheng (郑培锟, co-supervised), Pavlo Dral, Yifan Hou (侯一帆)
October 20, 2019. From left to right: Peikun Zheng (郑培锟, co-supervised), Bao-Xin Xue (薛宝鑫), Pavlo Dral

Alumni

Bao-Xin Xue

Bao-Xin Xue (薛宝鑫), M.Sc.

Former master student

Education

2019–2022Master of Science in physical chemistry
Xiamen University
Thesis: Absorption Spectrum Simulation with Machine Learning Nuclear Ensemble Approach
2015–2019Bachelor 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.