Ping Tuo

University of California, Berkeley Nov 2024 - Now

BiDMaP fellow

Institute of Science and Technology Austria Sep 2023 - Nov 2024

Postdoctoral researcher

AI for Science Institute of Beijing Aug 2022 - Jul 2023

Researcher

DP Technology Feb 2021 - Aug 2022

Open source advocate & community manager

University of Science and Technology of China Sep 2015 - Nov 2020

Ph.D. in Physics

My research solves the synthesizability & realism problem of generative materials models by building physics-aware free-energy + kinetics generative frameworks, addressing a central gap in today’s AI-driven materials discovery: the lack of thermodynamic and kinetic realism in generative structure models.

Ongoing Research Projects

• Generative modeling method development

  Developing flow matching models with integrated free energy predictions for materials discovery.

• AI-driven thermodynamics and kinetics

  Studying the thermodynamic stability of solids and nanoparticles based on free energies, and the solid-solid phase transformations using enhanced sampling.

• Functional ceramics design for tailored electronic, magnetic, and photoelectronic properties.

BIDMaP postdoctoral fellowship in Climate Change, Machine Learning, and Advanced Materials, 2024.

1. AI for Materials, Energy, and Chemical Sciences Gordon Research Conference, Feb 2026. Poster accepted.
2. MRS Fall, Dec 2025. Contributed talk & co-chair of the “Generative AI Meets Materials Modeling” session.
3. ACS Fall, Aug 2025. Contributed talk. “Scalable multi-temperature free energy sampling of the alchemical space.”
4. The 12th International Conference on Materials for Advanced Technologies (ICMAT2025), Jun 2025. Contributed talk accepted. Didn’t attend due to visa issues.
5. Chinese Material Conference, Jul 2023. Contributed talk “The XRD diffraction peak anomalies of organic-inorganic composite perovskites revealed by modeling.”
6. International Conference on High-performance Ceramics, Aug 2022. Contributed talk “Multiscale structures in the low temperature γ phase of hybrid perovskites.”
7. International Conference of Multi-scale Modeling and Simulation of Materials, Jul 2022. Invited talk “Application of enhanced sampling in energy materials.”
8. Deep Modeling workshop, Aug 2020. Invited talk “Adaptive coupling of Deep Potential to a Classical Force Field.”
9. The Chinese Physical Society Fall Conference (CPS), Aug 2019. Contributed talk “Density functional theory study of the photo-electrical Magnesium-based spinel.”

1. Lecturer and organizer of the 2021 Deep Modeling workshop.
2. Tutor and organizer of the 2022 Deep Modeling workshop.
3. Tutor of the 2023 DP Technology Hackathon.

• Developed MolGEN, a general purpose generative modeling package that couples state-of-the-art flow matching frameworks with equivariant transformers .
• Developed alchemicalFES, an alchemical free energy sampling package .
• Contributed to the development of DeePMD-kit .
• Developed FORTRAN-based tight-binding models and Kubo-Greenwood conductivity calculation modules.

1. P. Tuo*, Jiale Chen, Ju Li*. “Flow matching for reaction pathway generation.” Under review with Nature Communications (transferred from Nature Machine Intelligence), arXiv preprint arXiv:2507.10530 (2025).
2. P. Tuo*, Zezhu Zeng, Jiale Chen, Bingqing Cheng. “Scalable Multi-temperature Free Energy Sampling of the Alchemical Space.” Accepted by Journal of Chemical Theory and Computation (2025).
3. Yongping Liu, P. Tuo*, Fu-Zhi Dai, Zhiyang Yu, Wei Lai, Qi Ding, Peng Yan, Jie Gao, Yunfeng Hu, Yixuan Hu, Yuchi Fan, Wan Jiang, “A Highly Deficient Medium-Entropy Perovskite Ceramic for Electromagnetic Interference Shielding under Harsh Environment”, Advanced Materials, 36.28: 2400059 (2024).
4. P. Tuo, Lei Li, Xiaoxu Wang, Jianhui Chen, Zhicheng Zhong, Bo Xu, Fu-Zhi Dai, “Spontaneous Hybrid Nano-Domain Behavior of the Organic-Inorganic Hybrid Perovskites”, Advanced Functional Materials, 2301663 (2023).
5. Q. Ou, P. Tuo, W. Li, X. Wang, Y. Chen, L. Zhang, “DeePKS Model for Halide Perovskites with the Accuracy of a Hybrid Functional”, The Journal of Physical Chemistry C, 127 (37), 18755-18764 (2023).
6. Taiping Hu, Teng Yang, Jianchuan Liu, Bin Deng, Zhengtao Huang, Xiaoxu Wang, Fuzhi Dai, Guobing Zhou, Fangjia Fu, P. Tuo, Ben Xu, Shenzhen Xu, “A Spin-dependent Machine Learning Framework for Transition Metal Oxide Battery Cathode Materials”, arXiv:2309.01146 (2023).
7. Jinzhe Zeng, Duo Zhang, Denghui Lu, Pinghui Mo, Zeyu Li, Yixiao Chen, Marián Rynik, Li’ang Huang, Ziyao Li, Shaochen Shi, Yingze Wang, Haotian Ye, P. Tuo, Jiabin Yang, Ye Ding, Yifan Li, Davide Tisi, Qiyu Zeng, Han Bao, Yu Xia, Jiameng Huang, Koki Muraoka, Yibo Wang, Junhan Chang, Fengbo Yuan, Sigbjørn Løland Bore, Chun Cai, Yinnian Lin, Bo Wang, Jiayan Xu, Jia-Xin Zhu, Chenxing Luo, Yuzhi Zhang, Rhys EA Goodall, Wenshuo Liang, Anurag Kumar Singh, Sikai Yao, Jingchao Zhang, Renata Wentzcovitch, Jiequn Han, Jie Liu, Weile Jia, Darrin M. York, Roberto Car, Linfeng Zhang, Han Wang, “DeePMD-kit v2: A software package for deep potential models”, The Journal of Chemical Physics, 159 (5), 112 (2023).
8. P. Tuo*, X. B. Ye, Bi-Cai Pan, “A machine-learning based deep potential for seeking the low-lying candidates of Al clusters”, Journal of Chemical Physics, 152, 114105 (2020).
9. P. Tuo, Bi-Cai Pan, “Dilute magnetism in Co doped spinel Mg₃Si₆As₈”, Journal of Applied Physics, 128, 033908 (2020).
10. X. B. Ye, P. Tuo, Bi-Cai Pan, “Flatband in a three-dimensional tungsten nitride compound”, Journal of Chemical Physics, 152 (2020).
11. P. Tuo, Bi-Cai Pan, “First-principles study of intrinsic point defects in MgSiAs₂”, Physical Chemistry Chemical Physics, 21, 5295 (2019).
12. P. Tuo, Bi-Cai Pan, “New compounds Mg₃IV₆V₈ (IV = Si, Ge, Sn; V = P, As, Sb) and their potential application to photovoltaic materials”, Journal of Alloys and Compounds, 786, 434-439 (2019).
13. S. Li, P. Tuo, J. Xie, X. Zhang, J. Xu, J. Bao, B. Pan, Y. Xie, “Ultrathin MXene nanosheets with rich fluorine termination groups realizing efficient electrocatalytic hydrogen evolution”, Nano Energy, 47, 512-518 (2018).