People

Please write directly to Prof. Pavlo O. Dral (dral@xmu.edu.cn) if you wish to apply for a master’s, PhD, or postdoctoral position.

May 21, 2026. Xiamen. From left to right: Yangming Huang (黄阳明), Li Wang (王犁), Xin-Yu Tong (童心宇), Hassan Nawaz, Yaohuang Huang (黄瑶煌), Bint e Zahra, Pavlo O. Dral, Mikołaj Martyka, Wei Liu (刘玮), Yiyang Cui (崔毅洋), Jinming Hu (胡津铭), Yifan Hou (侯一帆), Yuxinxin Chen (陈余忻忻).

Table of Contents

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:

More about Pavlo | Publication list | dr-dral.com

Assistant

Jianhua Lai （赖建华）

📭 jianhualai@xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Education

2017-2020Enterprise Management
Chinese Academy of Social Sciences（非全）
2009-2012Economics
Minnan Normal University

Postdoc

Biman Medhi, Ph.D.

Education

From 2026Postdoctoral researcher, Xiamen University

PhD Students

Yifan Hou (侯一帆), B.Sc.

📭 yfhou2000@stu.xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Education

2023–2028 (expected)PhD
2019-2023Bachelor of Science in analytical chemistry
Xiamen University
Thesis: Infrared Spectra Simulation Based on Machine Learning and Quantum Mechanical Methods and Molecular dynamics

Publications

ORCID: https://orcid.org/0000-0001-9188-5323

  1. Jinming Hu†, Hassan Nawaz†, Yi-Fan Hou†, Lijie Chi, Xin-Yu Tong, Yuting Rui, Yuxinxin Chen*, Arif Ullah*, Pavlo O. Dral*. Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations. J. Chem. Theory Comput. 2026, 22, 6557–6571. DOI:
    10.1021/acs.jctc.6c00591.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-gnf13 | arXiv: https://arxiv.org/abs/2505.08195 (2024.05.13).
  2. Yuxinxin Chen, Yi-Fan Hou, Roman Zubatyuk, Olexandr Isayev, Pavlo O. Dral*.
    AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main Group Elements. J. Chem. Theory Comput. 2026, 22, 2232–2242. DOI:
    10.1021/acs.jctc.5c01794.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-g2dbg (2025.10.29).
  3. Jakub Martinka, Lina Zhang, Yi-Fan Hou, Mikołaj Martyka, Jiří Pittner*, Mario Barbatti*, Pavlo O. Dral*. A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors. J. Phys. Chem. Lett. 2025, 16, 11732–11744. DOI: 10.1021/acs.jpclett.5c02810. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-wzkst (2025.05.29) | arXiv: https://arxiv.org/abs/2505.23344 (2025.05.29).
  4. Yaohuang Huang, Yi-Fan Hou, Pavlo O. Dral*. Active delta-learning for fast construction of interatomic potentials and stable molecular dynamics simulations. Mach. Learn. Sci. Technol. 2025, 6, 035004. DOI: 10.1088/2632-2153/adeb46.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-fb02r (2024.11.19).
  5. Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska*, Mario Barbatti*, Pavlo O. Dral*. Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning. npj Comput. Mater. 2025, 11, 132. DOI: 10.1038/s41524-025-01636-z.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-dtc1w (2024-08-06).
  6. Yi-Fan Hou, Cheng Wang, Pavlo O. Dral*. Accurate and Affordable Simulation of Molecular Infrared Spectra with AIQM Models. J. Phys. Chem. A 2025, 129, 3613–3623. DOI:
    10.1021/acs.jpca.5c00146. (blog post with tutorial and video | free 50 copies)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-r5prt (2024-11-08).
  7. Seyedeh Fatemeh Alavi, Yuxinxin Chen, Yi-Fan Hou, Fuchun Ge, Peikun Zheng, Pavlo O. Dral*. ANI-1ccx-gelu Universal Interatomic Potential and Its Fine-Tuning: Toward Accurate and Efficient Anharmonic Vibrational Frequencies. J. Phys. Chem. Lett. 2025, 16, 483–493. DOI: 10.1021/acs.jpclett.4c03031.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-c8s16 (2024.10.09).
  8. Yi-Fan Hou, Quanhao Zhang, Pavlo O. Dral*. Surprising dynamics phenomena in Diels–Alder reaction of C60 uncovered with AI. J. Org. Chem. 2024, 89, 15041–15047. DOI: 10.1021/acs.joc.4c01763. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-hwsl4.
  9. Yi-Fan Hou, Lina Zhang†, Quanhao Zhang†, Fuchun Ge, Pavlo O. Dral*. Physics-informed active learning for accelerating quantum chemical simulations. J. Chem. Theory Comput. 2024, 20, 7744–7754. DOI: 10.1021/acs.jctc.4c00821. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2404.11811.
  10. Lina Zhang, Sebastian V. Pios†, Mikołaj Martyka†, Fuchun Ge†, Yi-Fan Hou†, Yuxinxin Chen, Lipeng Chen, Joanna Jankowska*, Mario Barbatti*, Pavlo O. Dral*. MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods. J. Chem. Theory Comput. 2024, 20, 5043–5057. DOI: 10.1021/acs.jctc.4c00468. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2404.06189.
  11. Pavlo O. Dral*, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. J. Chem. Theory Comput. 2024, 20, 1193–1213. DOI: 10.1021/acs.jctc.3c01203. (blog post)
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2310.20155.
  12. Yuxinxin Chen, Yi-Fan Hou, Olexandr Isayev, Pavlo O. Dral*. Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models. 2024.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-604wb (2024.06.26).
  13. Fuchun Ge, Lina Zhang, Yi-Fan Hou, Yuxinxin Chen, Arif Ullah, Pavlo O. Dral*. Four-dimensional-spacetime atomistic artificial intelligence models. J. Phys. Chem. Lett. 2023, 14, 7732–7743. DOI: 10.1021/acs.jpclett.3c01592. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-qf75v (ancient version) | arXiv: https://doi.org/10.48550/arXiv.2308.11311 (more recent version).
  14. Lina Zhang†, Yi-Fan Hou†, Fuchun Ge, Pavlo O. Dral*. Energy-conserving molecular dynamics is not energy conserving. Phys. Chem. Chem. Phys. 2023, 25, 23467–23476. DOI: 10.1039/D3CP03515H. (blog post)
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2308.11305.
  15. 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. J. Chem. Theory Comput. 2023, 19, 2369–2379. DOI: 10.1021/acs.jctc.2c01038. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-b5bnt.
  16. 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 | tutorial)
  17. Yi-Fan Hou, Pavlo O. Dral*. Kernel method potentials. ibid. DOI: 10.1016/B978-0-323-90049-2.00020-2. (case study)

Yaohuang Huang (黄瑶煌)

M.Sc. (Sun Yat-sen), B.Eng. (Guangdong University of Technology)

📭 yaohuang@xmu.edu.cn

🏛️ Room B307, Zengchengkui Building

Publications

ORCID: orcid.org/0000-0001-6942-3499

  1. Yongji Hu, Yaohuang Huang, Ziwei Yang, Xi Yan, Yun Liao, Jianxu Chen, Pavlo O. Dral*, Yuanming Li*, Saihu Liao*. A Spiro-Confined Brønsted Acid Catalyst for Stereoselective Cationic Polymerization of Vinyl Ethers. ACS Catal. 2026, ASAP. DOI: 10.1021/acscatal.6c03571.
  2. Ruoqian Fan†, Yaohuang Huang†, Lingchao Cai, Zhen Chen, Pavlo O. Dral*, Weiwei Fang*. Breaking the Scalability Barrier: Diversifiable Pd-Catalyzed Domino Reaction En Route to Dibenzo[b,d]azepines. Org. Lett., 2025, 27, 13515–13520. DOI: 10.1021/acs.orglett.5c04342.
  3. Yaohuang Huang, Yi-Fan Hou, Pavlo O. Dral*. Active delta-learning for fast construction of interatomic potentials and stable molecular dynamics simulations. Mach. Learn. Sci. Technol. 2025, 6, 035004. DOI: 10.1088/2632-2153/adeb46.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-fb02r (2024.11.19).
  4. Kun Wang, Tianxue Gong, Yaohuang Huang, Boyang Han, Hanxiao Yang, Pavlo O. Dral*, Weiwei Fang*. Bornylimidazo[1,5‑a]pyridin-3-ylidene allylic Pd catalyst with optimal electronic and steric properties for synthesis of 3,3’-disubstituted oxindoles. Chin. Chem. Lett. 2025, 36, 110539. DOI: 10.1016/j.cclet.2024.110539.
  5. Yuxinxin Chen, Yanchi Ou, Peikun Zheng, Yaohuang Huang, Fuchun Ge, Pavlo O. Dral*. Benchmark of General-Purpose Machine Learning-Based Quantum Mechanical Method AIQM1 on Reaction Barrier Heights. J. Chem. Phys. 2023, 158, 074103. DOI: 10.1063/5.0137101. (blog post)

Yuxinxin Chen (陈余忻忻), B.Sc.

📭 chenyxx@stu.xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Education

2024–2028 (expected)PhD
2022–2024Master of Science in physical chemistry, Xiamen University
2017–2021Bachelor of Science in pharmacy
Sun Yat-sen University
Thesis: Synthesis planning of Terpenoids Based on Deep Learning

Publications

ORCID: https://orcid.org/0000-0001-8398-5690.

  1. Jinming Hu†, Hassan Nawaz†, Yi-Fan Hou†, Lijie Chi, Xin-Yu Tong, Yuting Rui, Yuxinxin Chen*, Arif Ullah*, Pavlo O. Dral*. Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations. J. Chem. Theory Comput. 2026, 22, 6557–6571. DOI:
    10.1021/acs.jctc.6c00591.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-gnf13 | arXiv: https://arxiv.org/abs/2505.08195 (2024.05.13).
  2. Xue-Xin Wei, Yuxinxin Chen, Yuedong Yang, Mingyuan Xu*, Pavlo O. Dral*, Hongming Chen*. AIQM-PBSA: Integrating Machine Learning Interatomic Potentials with MMPBSA for Accurate Protein–Ligand Binding Free Energy Calculations. J. Phys. Chem. B 2026, 130, 4982–4993. DOI: 10.1021/acs.jpcb.6c00306.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2026-h0kn1.
  3. Yuxinxin Chen, Yi-Fan Hou, Roman Zubatyuk, Olexandr Isayev, Pavlo O. Dral*.
    AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main Group Elements. J. Chem. Theory Comput. 2026, 22, 2232–2242. DOI:
    10.1021/acs.jctc.5c01794.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-g2dbg (2025.10.29).
  4. Fuchun Ge, Yuxinxin Chen, Pavlo O. Dral*. Artificial Intelligence for Direct Prediction of Molecular Dynamics across Chemical Space. J. Chem. Theory Comput. 2026, 22, 1549–1562. DOI: 10.1021/acs.jctc.5c01689.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-kc7sn (2025.05.21) | arXiv: https://arxiv.org/abs/2505.16301 (2025.05.22).
  5. Yuxinxin Chen, Pavlo O. Dral*. One to Rule Them All: A Universal Interatomic Potential Learning across Quantum Chemical Levels. J. Chem. Theory Comput. 2025, 21, 8762–8772. DOI:
    10.1021/acs.jctc.5c00858.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-ng3ws (2024.09.18) | arXiv: https://arxiv.org/abs/2409.12015.
  6. Yuxinxin Chen, Pavlo O. Dral*. AIQM2: Organic Reaction Simulations Beyond DFT. Chem. Sci. 2025, 16, 15901–15912. DOI: 10.1039/D5SC02802G. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-j8pxp (2024.10.08).
  7. Seyedeh Fatemeh Alavi, Yuxinxin Chen, Yi-Fan Hou, Fuchun Ge, Peikun Zheng, Pavlo O. Dral*. ANI-1ccx-gelu Universal Interatomic Potential and Its Fine-Tuning: Toward Accurate and Efficient Anharmonic Vibrational Frequencies. J. Phys. Chem. Lett. 2025, 16, 483–493. DOI: 10.1021/acs.jpclett.4c03031.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-c8s16 (2024.10.09).
  8. Arif Ullah*, Yuxinxin Chen, Pavlo O. Dral*. Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials. Mach. Learn. Sci. Technol. 2024, 5, 041001. DOI: 10.1088/2632-2153/ad8f13.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-w3ld0 (2024.08.21) | arXiv: https://arxiv.org/abs/2408.12058.
  9. Yuting Rui†, Yuxinxin Chen†, Elena Ivanova, Vignesh Balaji Kumar, Szymon Śmiga, Ireneusz Grabowski, Pavlo O. Dral*. The best DFT functional is the ensemble of functionals. Adv. Sci. 2024, 11, 2408239. DOI: 10.1002/advs.202408239. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-2g7zr.
  10. Lina Zhang, Sebastian V. Pios†, Mikołaj Martyka†, Fuchun Ge†, Yi-Fan Hou†, Yuxinxin Chen, Lipeng Chen, Joanna Jankowska*, Mario Barbatti*, Pavlo O. Dral*. MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods. J. Chem. Theory Comput. 2024, 20, 5043–5057. DOI: 10.1021/acs.jctc.4c00468. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2404.06189.
  11. Pavlo O. Dral*, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. J. Chem. Theory Comput. 2024, 20, 1193–1213. DOI: 10.1021/acs.jctc.3c01203. (blog post)
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2310.20155.
  12. Yuxinxin Chen, Yi-Fan Hou, Olexandr Isayev, Pavlo O. Dral*. Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models. 2024.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-604wb (2024.06.26).
  13. Fuchun Ge, Lina Zhang, Yi-Fan Hou, Yuxinxin Chen, Arif Ullah, Pavlo O. Dral*. Four-dimensional-spacetime atomistic artificial intelligence models. J. Phys. Chem. Lett. 2023, 14, 7732–7743. DOI: 10.1021/acs.jpclett.3c01592. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-qf75v (ancient version) | arXiv: https://doi.org/10.48550/arXiv.2308.11311 (more recent version).
  14. Yuxinxin Chen, Yanchi Ou, Peikun Zheng, Yaohuang Huang, Fuchun Ge, Pavlo O. Dral*. Benchmark of General-Purpose Machine Learning-Based Quantum Mechanical Method AIQM1 on Reaction Barrier Heights. J. Chem. Phys. 2023, 158, 074103. DOI: 10.1063/5.0137101. (blog post)
  15. 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.

Xin-Yu Tong (童心宇), M.Sc.

📭 tongxy [at] stu.xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Education

2024–2028 (expected)PhD in physical chemistry
Xiamen University
2021-2024Master of Science in organic chemistry
Xiamen University
2016-2020Bachelor of Science in applied chemistry
South China Agricultural University

Publications

ORCID: .

  1. Jinming Hu†, Hassan Nawaz†, Yi-Fan Hou†, Lijie Chi, Xin-Yu Tong, Yuting Rui, Yuxinxin Chen*, Arif Ullah*, Pavlo O. Dral*. Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations. J. Chem. Theory Comput. 2026, 22, 6557–6571. DOI:
    10.1021/acs.jctc.6c00591.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-gnf13 | arXiv: https://arxiv.org/abs/2505.08195 (2024.05.13).
  2. Mikołaj Martyka, Xin-Yu Tong, Joanna Jankowska*, Pavlo O. Dral*. OMNI-P2x Universal Neural Network Potential for Excited-State Simulations. Nat. Commun. 2026, 17, 4949. DOI: 10.1038/s41467-026-71380-5.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-j207x (2025.04.16).
  3. Jian-Cheng Song, Xin-Yu Tong, Jing-Jing Guo, Bai-Yang Qian, Jianbin Lin, Pavlo O. Dral, Hui-Jun Zhang. Alternating Donor-Acceptor Thienoacenes Featuring Up to 23 Linearly Fused Rings. Org. Lett. 2025, 27, 3753–3759. DOI: 10.1021/acs.orglett.5c00928.
  4. Jian-Chao Deng, Jun-Rong Zhang, Ming-Hua Li, Jie-Cheng Huang, Zhi-Sheng Lai, Xin-Yu Tong, Zi-Ning Cui and Ri-Yuan Tang*. Direct thiocarbamation of imidazoheterocycles via dual C–H sulfurization. Org. Biomol. Chem. 2019, 17(34), 7854-7857. DOI: 10.1039/C9OB01403A

Li Wang (王犁), M.Sc.

📭 wangli030@stu.xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Education

2025–2029 (expected)PhD in physical chemistry
Xiamen University
2019-2022Master of Science in physical chemistry, xiangtan University

Publications

Wei Liu (刘玮), M.Sc.

📭 liuwei@stu.xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Education

2025–2029 (expected)PhD in physical chemistry
Xiamen University
2022-2025Master of Science in Biology
Shantou University
2018-2022Bachelor of Science in Mathematics
Zhejiang Sci-Tech University

Publications

ORCID: https://orcid.org/0009-0008-9020-271X.

Xiaoyi Yang (杨小艺)

📭 xiaoyiyang@stu.xmu.edu.cn

Education

2026–2030 (expected)PhD in Physical Chemistry, Xiamen University
2023–2026Master of Science in Physical Chemistry, Huazhong University of Science and Technology
2019–2023Bachelor of Science in Chemistry, Henan Normal University

Publications

  1. Xiao-Yi Yang, Man Li, Rong-Zhen Liao. Electrochemical Alkene Diazidation via Voltage-Controlled High-Valent Mn Catalysis: A DFT Mechanistic Study. J. Org. Chem. 2026, 91, 3993–4008. DOI: 10.1021/acs.joc.5c02812
  2. Zhiqiang Peng, Jianglan Liu, Xiao-Yi Yang, Shengfa Ye, Xuebin Jiang, Bin Chen, Rong-Zhen Liao, Chen-Ho Tung, Wenguang Wang, Li-Zhu Wu. Synergistic Iron–Molybdenum Effects for Selective Electrocatalytic Reduction of Nitrite to Nitric Oxide. J. Am. Chem. Soc. 2025, 147, 24014–24022. DOI: 10.1021/jacs.5c07512

Co-supervised PhD Students

Mikołaj Martyka, M.Sc.

📭 m.martyka2@uw.edu.pl

🏛️ Room 517, Faculty of ChemistryEducation

Co-supervisor

Assistant Professor Dr. Joanna Jankowska

Education

2023-2027 – PhD student in chemistry and physics

2021-2023 – Master of Science in Chemistry, University of Warsaw

2019-2022 – Bachelor of Science in Physics, University of Warsaw

2018-2021 – Bachelor of Science in Chemistry, University of Warsaw

Publications

ORCID: https://orcid.org/0000-0002-6761-1565

  1. Mikołaj Martyka, Joanna Jankowska*, Pavlo O. Dral*. Active Delta-Learning for Surface Hopping: Efficient Fitting of Potential Energy Surfaces. Faraday Discuss. 2026, in press. DOI:
    10.1039/d6fd00066e.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv.15002308/v1 (2026.04.22).
  2. Luan G. F. dos Santos, Julio C. V. Chagas, Mikołaj Martyka, Pavlo O. Dral, Mario Barbatti, Francisco B.C. Machado, Richard A. Messerly*, and Hans Lischka*. A Data-Efficient Machine-Learning Approach for Modeling the Photodynamics of All-trans Hexatriene based on Multireference Configuration Interaction Calculations. Faraday Discuss. 2026. DOI: 10.1039/D6FD00061D.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv.15002127/v1.
  3. Mikołaj Martyka, Xin-Yu Tong, Joanna Jankowska*, Pavlo O. Dral*. OMNI-P2x Universal Neural Network Potential for Excited-State Simulations. Nat. Commun. 2026, 17, 4949. DOI: 10.1038/s41467-026-71380-5.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-j207x (2025.04.16).
  4. Jakub Martinka, Mikołaj Martyka, Biman Medhi, Jiří Pittner*, Pavlo O. Dral*. Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics. J. Chem. Theory Comput. 2026, 22, 2467–2479. DOI: 10.1021/acs.jctc.5c02137.
    Preprint on arXiv: https://arxiv.org/abs/2512.19152.
  5. Mikołaj Martyka, Joanna Jankowska*, Hans Lischka*, Pavlo O. Dral*. Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients. Chem. Sci. 2026, 17, 6043–6054. DOI: 10.1039/D5SC09557C.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-5v4hx (2025.12.16).
  6. Jakub Martinka, Lina Zhang, Yi-Fan Hou, Mikołaj Martyka, Jiří Pittner*, Mario Barbatti*, Pavlo O. Dral*. A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors. J. Phys. Chem. Lett. 2025, 16, 11732–11744. DOI: 10.1021/acs.jpclett.5c02810. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-wzkst (2025.05.29) | arXiv: https://arxiv.org/abs/2505.23344 (2025.05.29).
  7. Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska*, Mario Barbatti*, Pavlo O. Dral*. Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning. npj Comput. Mater. 2025, 11, 132. DOI: 10.1038/s41524-025-01636-z.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-dtc1w (2024-08-06).
  8. Lina Zhang, Sebastian V. Pios†, Mikołaj Martyka†, Fuchun Ge†, Yi-Fan Hou†, Yuxinxin Chen, Lipeng Chen, Joanna Jankowska*, Mario Barbatti*, Pavlo O. Dral*. MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods. J. Chem. Theory Comput. 2024, 20, 5043–5057. DOI: 10.1021/acs.jctc.4c00468. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2404.06189.
  9. Mikołaj Martyka, Joanna Jankowska. New insights into the photocyclization reaction of a popular diarylethene switch: a nonadiabatic molecular dynamics study. Phys. Chem. Chem. Phys. 2024, 26, 13383–13394.
  10. Mikołaj Martyka, Joanna Jankowska. Nonadiabatic molecular dynamics study of a complete photoswitching cycle for a full-size diarylethene system. J. Photochem. Photobiol., A. 2023, 438, 114513. DOI: 10.1016/j.jphotochem.2022.114513.
  11. Joanna Jankowska, Mikołaj Martyka, Michał Michalski. Photo-cycloreversion mechanism in diarylethenes revisited: A multireference quantum-chemical study at the ODM2/MRCI level. J. Chem. Phys. 2021, 154, 204305. DOI: 10.1063/5.0045830.

Mateusz Witkowski, M.Sc.

📭 matwitkowski@doktorant.umk.pl

🏛️ Room B304, Zengchengkui Building

Education

2024–2027 (expected)PhD, Theoretical Physics, Nicolaus Copernicus University (Toruń, Poland)
2017-2019M.Sc., Theoretical Physics, Nicolaus Copernicus University (Toruń, Poland)
Subject: ”Efficient and Cost-Effective Estimation of Electron Correlation Energy” (super-
visor: Prof. Ireneusz Grabowski)
2013-2017B.Sc., Theoretical Physics, Nicolaus Copernicus University (Toruń, Poland)
Subject: “Description of electron correlation in the spin-separable MP2 method.” (supervi-
sor: Prof. Ireneusz Grabowski

Publications

ORCID: https://orcid.org/0000-0002-1944-2293

  1. Mateusz Witkowski, Szymon Śmiga, So Hirata, Pavlo O. Dral, Ireneusz Grabowski*. Ultrafast Correlation Energy Estimator. J. Phys. Chem. A 2025, 129, 8877–8890. DOI: 10.1021/acs.jpca.5c04423.
  2. S. Śmiga, I. Grabowski, M. Witkowski, B. Mussard, J. Toulouse, Self-Consistent Range-Separated Density-Functional Theory with Second-Order PerturbativeCorrection via the Optimized-Effective-Potential Method. J. Chem. Theory Comput. 2020,16, 1, 211–223
  3. M. Witkowski, S. Śmiga, I. Grabowski, Density based analysis of Spin-Resolved MP2 method. Adv. Quantum Chem. 76 (2018); 279-293

Master Students

Jinming Hu (胡津铭), B.Sc.

📭 hujinming [at] stu.xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Education

2024–2027 (expected)Master of Science in physical chemistry, Xiamen University
2019-2023Bachelor of Science in applied chemistry
Sichuan Agricultural University
Thesis: Preparation and UV shielding performance of TiO2/ZnO/molecular sieve composite materials

Publications

  1. Jinming Hu†, Hassan Nawaz†, Yi-Fan Hou†, Lijie Chi, Xin-Yu Tong, Yuting Rui, Yuxinxin Chen*, Arif Ullah*, Pavlo O. Dral*. Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations. J. Chem. Theory Comput. 2026, 22, 6557–6571. DOI:
    10.1021/acs.jctc.6c00591.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-gnf13 | arXiv: https://arxiv.org/abs/2505.08195 (2024.05.13).

Yiyang Cui (崔毅洋), B.Sc.

📭 cuiyiyang [at] stu.xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Education

2024–2027 (expected)Master of Science in physical chemistry, Xiamen University
2020-2024Bachelor of Science in chemistry
China University of Petroleum (East China)
Thesis: 配体修饰的铜基催化剂电催化还原二氧化碳

Publications

  1. Stefan Gugler*, Yiyang Cui, Pavlo O. Dral*. Architecture of Chinese Chemical Element Names. ChemTexts 2026, 12, 11. DOI:
    10.1007/s40828-026-00222-0.

Yangming Huang (黄阳明), B.Sc.

📭 ymhuang@stu.xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Education

2025–2028 (expected)Master of Science in physical chemistry, Xiamen University
2021-2025Bachelor of Engineering in Applied Chemistry
Shanxi University
Thesis:Theoretical Study on the Influence of Cu₁₃ Cluster Dynamic Changes on CO Oxidation Reaction

Publications

  1. Xinyu Xu, Rajibul Islam, Ghulam Hussain, Yangming Huang, Xiaoguang Li, Pavlo O. Dral, Arif Ullah*, Ming Yang*. Quantum-Inspired Chemical Rule for Discovering Topological Materials. 2026. DOI: 10.1021/acsami.5c25994.
    Preprint on arXiv: https://arxiv.org/abs/2512.13115.

Bint e Zahra, B.Sc.

📭 bintezahra2001@gmail.com

🏛️ Room B304, Zengchengkui Building

Education

2025–2027 (expected)Master of Science in physical chemistry, Xiamen University
2020-2024Bachelor of Science in Chemistry, University of Agriculture Faisalabad, Pakistan

Publications

ORCID: https://orcid.org/0009-0003-7962-0594

1.

Shi Xie (谢石), B.Sc.

Education

2026–2029 (expected)Master of Science, Xiamen University
2022-2026Bachelor of Science, Xiamen University

Hanbin Chen (陈汉彬), B.Sc.

Education

2026–2029 (expected)Master of Science, Xiamen University
2022-2026Bachelor of Science, Xiamen University

Undergraduate students

Jiaming Lu (路佳明)

Education

2026–2027 (expected)Bachelor thesis, Xiamen University

Tianrui Yang (杨天睿)

Education

2026–2027 (expected)Bachelor thesis, Xiamen University

Dongling Mu (母东林)

Education

2026–2027 (expected)Bachelor thesis, Xiamen University

Bojun Hao (郝博俊)

Education

2026–2027 (expected)Bachelor thesis, Xiamen University

Group photos

August 30, 2025. From left to right: Yuxinxin Chen (陈余忻忻), Wei Liu (刘玮), Bint e Zahra, Yuting Rui (芮玉婷), Quanhao Zhang (张全昊), Jinming Hu (胡津铭), Xin-Yu Tong (童心宇), Hassan Nawaz, Pavlo O. Dral, Yifan Hou(侯一帆), Yangming Huang (黄阳明), Li Wang (王犁).

January 29, 2025. Torun, Poland. From left to right: Mikołaj Martyka, Pavlo O. Dral, Mateusz Witkowski.

September 21, 2024. From left to right: Fuchun Ge(葛赋春), Hassan Nawaz, Yaohuang Huang (黄瑶煌), Pavlo O. Dral, Quanhao Zhang (张全昊), Yuting Rui (芮玉婷), Jinming Hu (胡津铭), Yiyang Cui (崔毅洋), Xin-Yu Tong (童心宇), Yifan Hou(侯一帆), Yuxinxin Chen (陈余忻忻)

March 13, 2024. From left to right: Yuting Rui (芮玉婷), Linqiang Wei(魏淋强), Quanhao Zhang (张全昊), Ran Wang(汪然), Pavlo Dral, Lina Zhang(张丽娜), Yifan Hou(侯一帆), Yuxinxin Chen(陈余忻忻), Fuchun Ge(葛赋春), Yaohuang Huang (黄瑶煌)

March 21, 2023. From left to right: Yeyun Chen(陈烨赟), Yaohuang Huang(黄瑶煌), Fuchun Ge(葛赋春), Wudi Yang(杨吴迪), Shuang Zhang(张塽)，Arif Ullah, Seyedeh Fatemeh Alavi, Yuxinxin Chen(陈余忻忻)，Linqiang Wei(魏淋强), Pavlo Dral, Ran Wang(汪然), Lina Zhang(张丽娜)，Yifan Hou(侯一帆)，Peikun Zheng(郑培锟，co-supervised), Yanchi Ou (欧彦池)

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)
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

Former Postdoc

Dr. Arif Ullah (欧拉)

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

2021–2023Postdoc 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. Xinyu Xu, Rajibul Islam, Ghulam Hussain, Yangming Huang, Xiaoguang Li, Pavlo O. Dral, Arif Ullah*, Ming Yang*. Quantum-Inspired Chemical Rule for Discovering Topological Materials. 2026. DOI: 10.1021/acsami.5c25994.
    Preprint on arXiv: https://arxiv.org/abs/2512.13115.
  2. Jinming Hu†, Hassan Nawaz†, Yi-Fan Hou†, Lijie Chi, Xin-Yu Tong, Yuting Rui, Yuxinxin Chen*, Arif Ullah*, Pavlo O. Dral*. Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations. J. Chem. Theory Comput. 2026, 22, 6557–6571. DOI:
    10.1021/acs.jctc.6c00591.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-gnf13 | arXiv: https://arxiv.org/abs/2505.08195 (2024.05.13).
  3. Pavlo O. Dral*, Hassan Nawaz, Arif Ullah. Science Done on a Machine by a Machine: AI Agents in Computational Chemistry. 2026.
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2608.18508.
  4. Arif Ullah*, Yuxinxin Chen, Pavlo O. Dral*. Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials. Mach. Learn. Sci. Technol. 2024, 5, 041001. DOI: 10.1088/2632-2153/ad8f13.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-w3ld0 (2024.08.21) | arXiv: https://arxiv.org/abs/2408.12058.
  5. Arif Ullah*, Yu Huang, Ming Yang, Pavlo O. Dral*. Physics-Informed Neural Networks and Beyond: Enforcing Physical Constraints in Quantum Dissipative Dynamics. Digit. Discov. 2024, 3, 2052–2060. DOI: 10.1039/D4DD00153B. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2404.14021.
  6. Sebastian V. Pios, Maxim F. Gelin, Arif Ullah, Pavlo O. Dral*, Lipeng Chen*. Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra. J. Phys. Chem. Lett. 2024, 15, 2325–2331. DOI: 10.1021/acs.jpclett.4c00107. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2401.07399.
  7. Pavlo O. Dral*, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. J. Chem. Theory Comput. 2024, 20, 1193–1213. DOI: 10.1021/acs.jctc.3c01203. (blog post)
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2310.20155.
  8. Arif Ullah*, Pavlo O. Dral*. MLQD: A package for machine learning-based quantum dissipative dynamics. Comput. Phys. Commun. 2024, 294, 108940. DOI: 10.1016/j.cpc.2023.108940. (tutorial | video lecture | video tutorial)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2023-0xkv1 | arXiv: https://doi.org/10.48550/arXiv.2303.01264.
  9. Fuchun Ge, Lina Zhang, Yi-Fan Hou, Yuxinxin Chen, Arif Ullah, Pavlo O. Dral*. Four-dimensional-spacetime atomistic artificial intelligence models. J. Phys. Chem. Lett. 2023, 14, 7732–7743. DOI: 10.1021/acs.jpclett.3c01592. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-qf75v (ancient version) | arXiv: https://doi.org/10.48550/arXiv.2308.11311 (more recent version).
  10. Arif Ullah, Luis E. Herrera Rodríguez, Pavlo O. Dral*, Alexei A. Kananenka*. QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets. Front. Phys. 2023, 11, 1223973. DOI: 10.3389/fphy.2023.1223973. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2023-tb8tg | arXiv: https://doi.org/10.48550/arXiv.2301.12096.
  11. Luis E. Herrera Rodríguez, Arif Ullah, Kennet J. Rueda Espinosa, Pavlo O. Dral*, Alexei A. Kananenka*. A comparative study of different machine learning methods for dissipative quantum dynamics. Mach. Learn. Sci. Technol. 2022, 3, 045016. DOI: 10.1088/2632-2153/ac9a9d. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-b92fq | arXiv: https://arxiv.org/abs/2207.02417.
  12. Arif Ullah*, Pavlo O. Dral*. One-shot trajectory learning of open quantum systems dynamics. J. Phys. Chem. Lett. 2022, 13, 6037–6041. DOI: 10.1021/acs.jpclett.2c01242. (blog post)
    Preprint on ChemRxiv: http://doi.org/10.26434/chemrxiv-2022-gwvg4-v2 | arXiv: http://arxiv.org/abs/2204.12661.
  13. 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.
  14. 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. (blog post)
    Preprint on ChemRxiv: http://doi.org/10.33774/chemrxiv-2021-fgnrk.
  15. 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
  16. 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
  17. 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
  18. 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
  19. Lina Zhang, Arif Ullah, Max Pinheiro Jr, Mario Barbatti*, Pavlo O. Dral*. Excited-state dynamics with machine learning. ibid. DOI: 10.1016/B978-0-323-90049-2.00008-1.

Former Assistant Research Associate

Dr. Seyedeh Fatemeh Alavi

📭 s.fatemealavi@outlook.com, fatemealavi@xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Ph.D. (University of Tehran), M.Sc. (University of Isfahan)

Education

2023–2025Assistant research associate
Xiamen University
2012-2017PhD in Physical Chemistry
University of Tehran
Thesis:Exact calculation of rovibronic lines intensity of diatomic molecules:CaH, CH+, MgD
2008-2011Master in chemistry
University of Isfahan
Thesis:Evolution dynamics of the free electron wavepacket into bound electron wave function

Publications

Google Scholar: https://scholar.google.com/citations?user=afxVOP8AAAAJ&hl=en

ORCID: orcid.org/0000-0002-5683-9476

  1. Seyedeh Fatemeh Alavi, Yuxinxin Chen, Yi-Fan Hou, Fuchun Ge, Peikun Zheng, Pavlo O. Dral*. ANI-1ccx-gelu Universal Interatomic Potential and Its Fine-Tuning: Toward Accurate and Efficient Anharmonic Vibrational Frequencies. J. Phys. Chem. Lett. 2025, 16, 483–493. DOI: 10.1021/acs.jpclett.4c03031.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-c8s16 (2024.10.09).
  2. Seyed Ebrahim Alavi*, Sitah Alharthi, Seyedeh Fatemeh Alavi, Seyed Zeinab Alavi, Gull E. Zahra, Aun Raza, Hasan Ebrahimi Shahmabadi*, Microfluidics for personalized drug delivery, Drug Discovery Today, 2024, 29(4), 103936. DOI: 10.1016/j.drudis.2024.103936.
  3. S. Fatemeh Alavi and Alireza Shayesteh*, Einstein A coefficients for rovibronic lines of the A 2Π → X 2Σ+ and B 2Σ+ → X 2Σ+ transitions of CaH and CaD, MNRAS. 2018, 474, 2-11. DOI: https://doi.org/10.1093/mnras/stx2681.
  4. Alireza Shayesteh*, S. Fatemeh Alavi, Moloud Rahman, Ehsan Gharib-Nezhad, Ab initio transition dipole moments and potential energy curves for the low-lying electronic states of CaH, Chem. Phys. Lett. 2017, 667, 345–350. DOI: http://doi.org/10.1016/j.cplett.2016.11.020.
  5. Seyed Kazem Bagherpour Doun, Seyed Ebrahim Alavi, Maedeh Koohi Moftakhari Esfahani, Hasan Ebrahimi Shahmabadi, Fatemeh Alavi, Somaye Hamzei, Efficacy of Cisplatin-loaded Poly Butyl Cyanoacrylate Nanoparticles on the Ovarian Cancer: An in Vitro Study, Tumor Biol. 2014, 35(8), 7491-7497. DOI: https://link.springer.com/article/10.1007/s13277-014-1996-8.

Conferences:

  1. Seyedeh Fatemeh Alavi, Yuxinxin Chen, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Pavlo O. Dral*, Challenges in Calculating Accurate Anharmonic Vibrational Frequencies with ANI-type High-Dimensional Neural Network, 34th CCS Congress, Guangdong, China, June 15-18, 2024.
  2. S. Fatemeh Alavi*, Alireza Shayesteh, Einstein A Coefficients for the A1Π-X1Σ+ and b3Σ– -a3Π Band Systems of CH+ and CD+, 18th Iranian Physical Chemistry Conference, Kish Island, March 5-8, 2016.
  3. S. Fatemeh Alavi*, Alireza Shayesteh, Rovibronic line intensities of CaH, 17th Iranian Physical Chemistry Conference, Toosi University of Technology Tehran, Tehran, October 21-23 2014.
  4. Hassan Sabzyan*, S. Fatemeh Alavi, Mohsen Vafaee, Evolution of the free electron wave packet near a nucleus, 15th Iranian Physical Chemistry Conference, University of Tehran, Tehran, September 3-6, 2012.
  5. Hassan Sabzyan*, S. Fatemeh Alavi, Mohsen Vafaee, Evolution of the free electron wave packet into bound electron wave function (Part I of M.Sc., Thesis), 17th Iranian Conference on Optics and Photonics, International Center for Science, High Technology & Environmental Sciences, February 8-10 2011.
  6. Hassan Sabzyan*, S. Fatemeh Alavi, Mohsen Vafaee, Evolution of the free electron wave packet into bound electron wave function (Part II of M.Sc., Thesis), 14th Iranian Physical Chemistry Conference, University of Tehran, Kish, February 25-28, 2011.

Former PhD students

Lina Zhang (张丽娜), M.Sc.

📭 linazhang@stu.xmu.edu.cn

🏛️ Room B413, Zengchengkui Building

Education

2020–2025PhD
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. Jakub Martinka, Lina Zhang, Yi-Fan Hou, Mikołaj Martyka, Jiří Pittner*, Mario Barbatti*, Pavlo O. Dral*. A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors. J. Phys. Chem. Lett. 2025, 16, 11732–11744. DOI: 10.1021/acs.jpclett.5c02810. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-wzkst (2025.05.29) | arXiv: https://arxiv.org/abs/2505.23344 (2025.05.29).
  2. Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska*, Mario Barbatti*, Pavlo O. Dral*. Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning. npj Comput. Mater. 2025, 11, 132. DOI: 10.1038/s41524-025-01636-z.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-dtc1w (2024-08-06).
  3. Yi-Fan Hou, Lina Zhang†, Quanhao Zhang†, Fuchun Ge, Pavlo O. Dral*. Physics-informed active learning for accelerating quantum chemical simulations. J. Chem. Theory Comput. 2024, 20, 7744–7754. DOI: 10.1021/acs.jctc.4c00821. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2404.11811.
  4. Lina Zhang, Sebastian V. Pios†, Mikołaj Martyka†, Fuchun Ge†, Yi-Fan Hou†, Yuxinxin Chen, Lipeng Chen, Joanna Jankowska*, Mario Barbatti*, Pavlo O. Dral*. MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods. J. Chem. Theory Comput. 2024, 20, 5043–5057. DOI: 10.1021/acs.jctc.4c00468. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2404.06189.
  5. Pavlo O. Dral*, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. J. Chem. Theory Comput. 2024, 20, 1193–1213. DOI: 10.1021/acs.jctc.3c01203. (blog post)
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2310.20155.
  6. Fuchun Ge, Lina Zhang, Yi-Fan Hou, Yuxinxin Chen, Arif Ullah, Pavlo O. Dral*. Four-dimensional-spacetime atomistic artificial intelligence models. J. Phys. Chem. Lett. 2023, 14, 7732–7743. DOI: 10.1021/acs.jpclett.3c01592. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-qf75v (ancient version) | arXiv: https://doi.org/10.48550/arXiv.2308.11311 (more recent version).
  7. Lina Zhang†, Yi-Fan Hou†, Fuchun Ge, Pavlo O. Dral*. Energy-conserving molecular dynamics is not energy conserving. Phys. Chem. Chem. Phys. 2023, 25, 23467–23476. DOI: 10.1039/D3CP03515H. (blog post)
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2308.11305.
  8. Xuefeng He, Lina Zhang, Jiawei Chen, Huichong Liu, Yuming Su, Han Li, Yonghua Cao, Pavlo O. Dral*, Cheng Wang*. Photo-Driven Aerobic Methane Nitration. Inorg. Chem. 2023, 62, 10343–10350. DOI: 10.1021/acs.inorgchem.3c01210. (blog post)
  9. Tobias A. Schaub*, Anna Zieleniewska, Ramandeep Kaur, Martin Minameyer, Wudi Yang, Christoph M. Schüßlbauer, Lina Zhang, Markus Freiberger, Lev N. Zakharov, Thomas Drewello, Pavlo O. Dral, Dirk Guldi, Ramesh Jasti*. Tunable Macrocyclic Polyparaphenylene Nanolassos via Copper‐Free Click Chemistry. Chem. Eur. J. 2023, 29, e202300668. DOI: 10.1002/chem.202300668. (blog post)
  10. 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)
  11. 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.
  12. 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.
  13. 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.
  14. Lina Zhang, Arif Ullah, Max Pinheiro Jr, Mario Barbatti*, Pavlo O. Dral*. Excited-state dynamics with machine learning. ibid. DOI: 10.1016/B978-0-323-90049-2.00008-1.

Fuchun Ge (葛赋春), M.Sc.

📭 gefuchun@stu.xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

2021–2025PhD
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

Education

Publications

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

  1. Fuchun Ge, Yuxinxin Chen, Pavlo O. Dral*. Artificial Intelligence for Direct Prediction of Molecular Dynamics across Chemical Space. J. Chem. Theory Comput. 2026, 22, 1549–1562. DOI: 10.1021/acs.jctc.5c01689.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-kc7sn (2025.05.21) | arXiv: https://arxiv.org/abs/2505.16301 (2025.05.22).
  2. Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska*, Mario Barbatti*, Pavlo O. Dral*. Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning. npj Comput. Mater. 2025, 11, 132. DOI: 10.1038/s41524-025-01636-z.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-dtc1w (2024-08-06).
  3. Seyedeh Fatemeh Alavi, Yuxinxin Chen, Yi-Fan Hou, Fuchun Ge, Peikun Zheng, Pavlo O. Dral*. ANI-1ccx-gelu Universal Interatomic Potential and Its Fine-Tuning: Toward Accurate and Efficient Anharmonic Vibrational Frequencies. J. Phys. Chem. Lett. 2025, 16, 483–493. DOI: 10.1021/acs.jpclett.4c03031.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-c8s16 (2024.10.09).
  4. Yi-Fan Hou, Lina Zhang†, Quanhao Zhang†, Fuchun Ge, Pavlo O. Dral*. Physics-informed active learning for accelerating quantum chemical simulations. J. Chem. Theory Comput. 2024, 20, 7744–7754. DOI: 10.1021/acs.jctc.4c00821. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2404.11811.
  5. Lina Zhang, Sebastian V. Pios†, Mikołaj Martyka†, Fuchun Ge†, Yi-Fan Hou†, Yuxinxin Chen, Lipeng Chen, Joanna Jankowska*, Mario Barbatti*, Pavlo O. Dral*. MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods. J. Chem. Theory Comput. 2024, 20, 5043–5057. DOI: 10.1021/acs.jctc.4c00468. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2404.06189.
  6. Fuchun Ge†, Ran Wang†, Chen Qu, Peikun Zheng, Apurba Nandi, Riccardo Conte, Paul L. Houston, Joel M. Bowman*, Pavlo O. Dral*. Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine. J. Phys. Chem. Lett. 2024, 15, 4451–4460. DOI: 10.1021/acs.jpclett.4c00746. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2403.11216.
  7. Pavlo O. Dral*, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. J. Chem. Theory Comput. 2024, 20, 1193–1213. DOI: 10.1021/acs.jctc.3c01203. (blog post)
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2310.20155.
  8. Fuchun Ge, Lina Zhang, Yi-Fan Hou, Yuxinxin Chen, Arif Ullah, Pavlo O. Dral*. Four-dimensional-spacetime atomistic artificial intelligence models. J. Phys. Chem. Lett. 2023, 14, 7732–7743. DOI: 10.1021/acs.jpclett.3c01592. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-qf75v (ancient version) | arXiv: https://doi.org/10.48550/arXiv.2308.11311 (more recent version).
  9. Lina Zhang†, Yi-Fan Hou†, Fuchun Ge, Pavlo O. Dral*. Energy-conserving molecular dynamics is not energy conserving. Phys. Chem. Chem. Phys. 2023, 25, 23467–23476. DOI: 10.1039/D3CP03515H. (blog post)
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2308.11305.
  10. 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. J. Chem. Theory Comput. 2023, 19, 2369–2379. DOI: 10.1021/acs.jctc.2c01038. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-b5bnt.
  11. Yuxinxin Chen, Yanchi Ou, Peikun Zheng, Yaohuang Huang, Fuchun Ge, Pavlo O. Dral*. Benchmark of General-Purpose Machine Learning-Based Quantum Mechanical Method AIQM1 on Reaction Barrier Heights. J. Chem. Phys. 2023, 158, 074103. DOI: 10.1063/5.0137101. (blog post)
  12. Yuming Su, Yiheng Dai, Yifan Zeng, Caiyun Wei, Yangtao Chen, Fuchun Ge, Peikun Zheng, Da Zhou*, Pavlo O. Dral*, Cheng Wang*. Interpretable Machine Learning of Two-Photon Absorption. Adv. Sci. 2023, 2204902. DOI: 10.1002/advs.202204902. (blog post | tutorial)
    Preprint on ChemRxiv: http://doi.org/10.26434/chemrxiv-2022-l1r9s-v2.
  13. 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.
  14. 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 | tutorial)
  15. 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
  16. Pavlo O. Dral*, Alexei Kananenka*, Fuchun Ge, Bao-Xin Xue, Neural networks. ibid. DOI: 10.1016/B978-0-323-90049-2.00011-1.

Yeyun Chen (陈烨赟), M.Sc.

📭 yeyunchen@xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Education

2022-2023Ph.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

Dr. Peikun Zheng (郑培锟)

Education

2017–2023PhD(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. Seyedeh Fatemeh Alavi, Yuxinxin Chen, Yi-Fan Hou, Fuchun Ge, Peikun Zheng, Pavlo O. Dral*. ANI-1ccx-gelu Universal Interatomic Potential and Its Fine-Tuning: Toward Accurate and Efficient Anharmonic Vibrational Frequencies. J. Phys. Chem. Lett. 2025, 16, 483–493. DOI: 10.1021/acs.jpclett.4c03031.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-c8s16 (2024.10.09).
  2. Fuchun Ge†, Ran Wang†, Chen Qu, Peikun Zheng, Apurba Nandi, Riccardo Conte, Paul L. Houston, Joel M. Bowman*, Pavlo O. Dral*. Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine. J. Phys. Chem. Lett. 2024, 15, 4451–4460. DOI: 10.1021/acs.jpclett.4c00746. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2403.11216.
  3. Pavlo O. Dral*, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. J. Chem. Theory Comput. 2024, 20, 1193–1213. DOI: 10.1021/acs.jctc.3c01203. (blog post)
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2310.20155.
  4. Yuxinxin Chen, Yanchi Ou, Peikun Zheng, Yaohuang Huang, Fuchun Ge, Pavlo O. Dral*. Benchmark of General-Purpose Machine Learning-Based Quantum Mechanical Method AIQM1 on Reaction Barrier Heights. J. Chem. Phys. 2023, 158, 074103. DOI: 10.1063/5.0137101. (blog post)
  5. Yuming Su, Yiheng Dai, Yifan Zeng, Caiyun Wei, Yangtao Chen, Fuchun Ge, Peikun Zheng, Da Zhou*, Pavlo O. Dral*, Cheng Wang*. Interpretable Machine Learning of Two-Photon Absorption. Adv. Sci. 2023, 2204902. DOI: 10.1002/advs.202204902. (blog post | tutorial)
    Preprint on ChemRxiv: http://doi.org/10.26434/chemrxiv-2022-l1r9s-v2.
  6. Francesco Bosia, Peikun Zheng, Alain Vaucher, Thomas Weymuth, Pavlo O. Dral*, Markus Reiher*. Ultra-Fast Semi-Empirical Quantum Chemistry for High-Throughput Computational Campaigns with Sparrow. J. Chem. Phys. 2023, 158, 054118. DOI: 10.1063/5.0136404.
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2211.14392.
  7. 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)
  8. 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
  9. 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)
    Preprint on ChemRxiv: http://doi.org/10.33774/chemrxiv-2021-zk477.
  10. 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
  11. 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.

Former Master’s students

Quanhao Zhang (张全昊), B.Sc.

📭 1661629189@qq.com

🏛️ Room B304, Zengchengkui Building

Education

2023–2026Master of Science in physical chemistry
2019-2023Bachelor of Science in chemistry
Xiamen University
Thesis: Synthesis and Characterization of Chiral Mesoscopic Structure Barium Carbonate

Publications

ORCID: https://orcid.org/0009-0007-6416-3561.

  1. Jingru Zhuang, Quanhao Zhang, Chong Wang, Tao Yao, Cheuk Lok Cheng,
    Pavlo O. Dral*, Oleksandr Savateev*. Photochemical N-dealkylation of Tertiary Amines Coupled with Photocharging of Poly(Heptazine Imides). Angew. Chem. Int. Ed. 2026, 65, e22677. DOI: 10.1002/anie.202522677.
  2. Yi-Fan Hou, Quanhao Zhang, Pavlo O. Dral*. Surprising dynamics phenomena in Diels–Alder reaction of C60 uncovered with AI. J. Org. Chem. 2024, 89, 15041–15047. DOI: 10.1021/acs.joc.4c01763. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-hwsl4.
  3. Yi-Fan Hou, Lina Zhang†, Quanhao Zhang†, Fuchun Ge, Pavlo O. Dral*. Physics-informed active learning for accelerating quantum chemical simulations. J. Chem. Theory Comput. 2024, 20, 7744–7754. DOI: 10.1021/acs.jctc.4c00821. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2404.11811.
  4. Pavlo O. Dral*, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. J. Chem. Theory Comput. 2024, 20, 1193–1213. DOI: 10.1021/acs.jctc.3c01203. (blog post)
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2310.20155.

Yuting Rui (芮玉婷), B.Sc.

📭 ruiyuting [at] stu.xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Education

2023–2026Master of Science in physical chemistry
2019-2023Bachelor of Science in chemistry
Central China Normal University
Thesis: Covalent Drug Design for COVID-19 Based on Cov_DOX Method

Publications

  1. Jinming Hu†, Hassan Nawaz†, Yi-Fan Hou†, Lijie Chi, Xin-Yu Tong, Yuting Rui, Yuxinxin Chen*, Arif Ullah*, Pavlo O. Dral*. Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations. J. Chem. Theory Comput. 2026, 22, 6557–6571. DOI:
    10.1021/acs.jctc.6c00591.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-gnf13 | arXiv: https://arxiv.org/abs/2505.08195 (2024.05.13).
  2. Yuting Rui†, Yuxinxin Chen†, Elena Ivanova, Vignesh Balaji Kumar, Szymon Śmiga, Ireneusz Grabowski, Pavlo O. Dral*. The best DFT functional is the ensemble of functionals. Adv. Sci. 2024, 11, 2408239. DOI: 10.1002/advs.202408239. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-2g7zr.

Hassan Nawaz, B.Sc.

📭 hassannawaz [at] stu.xmu.edu.cn

🏛️ Room B304, Zengchengkui Building

Education

2024–2026Master of Science in physical chemistry, Xiamen University
2020-2024Bachelor of Science in Chemistry
University of Agriculture Faisalabad

Publications

ORCID: https://orcid.org/0009-0008-6332-7162.

  1. Jinming Hu†, Hassan Nawaz†, Yi-Fan Hou†, Lijie Chi, Xin-Yu Tong, Yuting Rui, Yuxinxin Chen*, Arif Ullah*, Pavlo O. Dral*. Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations. J. Chem. Theory Comput. 2026, 22, 6557–6571. DOI:
    10.1021/acs.jctc.6c00591.
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2025-gnf13 | arXiv: https://arxiv.org/abs/2505.08195 (2024.05.13).
  2. Pavlo O. Dral*, Hassan Nawaz, Arif Ullah. Science Done on a Machine by a Machine: AI Agents in Computational Chemistry. 2026.
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2608.18508.

Linqiang Wei (魏淋强), B.Sc.

📭 williamqyangyang@gmail.com

🏛️ Room B304, Zengchengkui Building

Education

2021–2024Master 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

2021–2024Master 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

Publications

  1. Fuchun Ge†, Ran Wang†, Chen Qu, Peikun Zheng, Apurba Nandi, Riccardo Conte, Paul L. Houston, Joel M. Bowman*, Pavlo O. Dral*. Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine. J. Phys. Chem. Lett. 2024, 15, 4451–4460. DOI: 10.1021/acs.jpclett.4c00746. (blog post)
    Preprint on arXiv: https://arxiv.org/abs/2403.11216.

Shuang Zhang (张塽), M.Sc.

Education

2020–2023Master 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. Pavlo O. Dral*, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. J. Chem. Theory Comput. 2024, 20, 1193–1213. DOI: 10.1021/acs.jctc.3c01203. (blog post)
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2310.20155.
  2. Max Pinheiro Jr*†, Shuang Zhang†, Pavlo O. Dral, Mario Barbatti*. WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets. Sci. Data 2023, 10, 95. DOI: 10.1038/s41597-023-01998-3. (blog post)
    Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-zmg55.
  3. 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), M.Sc.

Education

2020–2023Professional 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. Tobias A. Schaub*, Anna Zieleniewska, Ramandeep Kaur, Martin Minameyer, Wudi Yang, Christoph M. Schüßlbauer, Lina Zhang, Markus Freiberger, Lev N. Zakharov, Thomas Drewello, Pavlo O. Dral, Dirk Guldi, Ramesh Jasti*. Tunable Macrocyclic Polyparaphenylene Nanolassos via Copper‐Free Click Chemistry. Chem. Eur. J. 2023, 29, e202300668. DOI: 10.1002/chem.202300668. (blog post)
  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)
Bao-Xin Xue

Bao-Xin Xue (薛宝鑫), M.Sc.

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*, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. J. Chem. Theory Comput. 2024, 20, 1193–1213. DOI: 10.1021/acs.jctc.3c01203. (blog post)
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2310.20155.
  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 | tutorial)
  3. 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. (blog post | tutorial)
    Preprint on ChemRxiv, DOI: 10.26434/chemrxiv.12594191.
  4. Pavlo O. Dral*, Tetiana Zubatiuk, Bao-Xin Xue. Learning from multiple quantum chemical methods: Δ-learning, transfer learning, co-kriging, and beyond. ibid. DOI: 10.1016/B978-0-323-90049-2.00012-3.
  5. Pavlo O. Dral*, Alexei Kananenka*, Fuchun Ge, Bao-Xin Xue, Neural networks. ibid. DOI: 10.1016/B978-0-323-90049-2.00011-1.

Former undergraduates

Yanchi Ou (欧彦池), B.Sc.

Publications

ORCID:

  1. Pavlo O. Dral*, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. J. Chem. Theory Comput. 2024, 20, 1193–1213. DOI: 10.1021/acs.jctc.3c01203. (blog post)
    Preprint on arXiv: https://doi.org/10.48550/arXiv.2310.20155.
  2. Yuxinxin Chen, Yanchi Ou, Peikun Zheng, Yaohuang Huang, Fuchun Ge, Pavlo O. Dral*. Benchmark of General-Purpose Machine Learning-Based Quantum Mechanical Method AIQM1 on Reaction Barrier Heights. J. Chem. Phys. 2023, 158, 074103. DOI: 10.1063/5.0137101. (blog post)