智能交叉科学课题组中国科学技术大学INTELLIGENT INTERDISCIPLINARY SCIENCE GROUP
PRINCIPAL INVESTIGATOR

胡素磊

中国科学技术大学特任教授 · 合肥微尺度物质科学国家研究中心
科学智能与理论化学

胡素磊，中国科学技术大学特任教授。2018 年博士毕业于中国科学院大连化学物理研究所，随后在中国科学技术大学从事博士后研究；2021 年转为特任副研究员，2022 年转为副研究员，2023 年转为特任教授。

2Science 论文
3Nature Catalysis 论文
2Nature Communications 论文

先后获国家高层次人才特殊支持计划青年拔尖人才项目、安徽省杰出青年基金、中国化学会唐敖庆理论化学青年奖、中科大墨子杰出青年特资津贴一等资助、合肥微尺度物质科学国家研究中心优秀博士后等荣誉与奖励。

先后主持中国科学院青年创新促进会、中科大青年学术领军人才项目、中科大青年创新重点基金、国家自然科学基金青年和面上基金、国家博士后面上一等资助、博士后站中特别资助等项目。

研究愿景

建立“从连续流形到离散符号的机器认知涌现”理论，使机器能够从高维动力学数据中自主发现有效坐标、层级结构、可达状态流形与全局解析理论，并在理论失效处提示新物理。

理论上，研究动力学充分坐标、物理规范、表达式等价类、流形解析化和失效边界的定义与判据；方法上，形成包含流形扫描、降维解耦、语义对齐、表达式空间隐变量发现、层级符号回归、门控神经表示、完整分布重构和主动采样的自主发现平台。

验证体系覆盖 OR/PMC、相场粗化或聚集系统、开放反应—输运系统三个递进层级，目标是在新体系中发现此前未显式给出的慢坐标、机制转换或有效方程，并由独立模拟或实验数据验证。

主要研究内容

1. 多维拓扑特征提取与动态谱分析表征

构建几何深度学习与谱分析混合框架，利用原子图神经网络、线图与 KAN 精细编码纳米粒子组分、载体界面及配位环境；结合 PINN、小波分析和傅立叶变换，解耦 OR 与 PMC 非稳态动力学的瞬时标度律，并识别强/弱涌现特征。

2. 符号公式发现与微分流形统一构建

融合确定性独立筛选、并行蒙特卡洛树搜索与大语言模型反事实推理，建立高通量符号回归体系；通过微分流形、层论和切空间联络，发现统一经典与反常尺寸依赖关系的全局解析解。

3. 方程核驱动的物理约束与渐近求解

以控制方程及理论渐近解作为神经模型的核函数、损失约束或边界条件，保证热力学一致性与守恒律；发展快照子空间正交基贪心算法和渐近保持技术，实现积分—微分方程的高效降维求解。

4. 基于流匹配的生成式模拟与逆向设计

学习粒子尺寸分布函数的时间演化概率流，实现动力学曲线生成、机制归属判别和关键参数反演；进一步以公式树、能量学数据及稳定性判据为条件，开展分子结构与制造工艺的逆向设计。

2027 年博士研究生招生

  • 招生学院：合肥微尺度物质科学国家研究中心
  • 招生专业：物理、数学、化学、计算机
  • 研究方向：符号发现、流形学习
  • 招生类型：博士研究生招生
  • 招生人数：2 人
  • 信息发布日期：2023-04-13

已发表文章

  1. Tairan Wang#, Jianyu Hu#, Runhai Ouyang#, et al. Nature of metal–support interaction for metal catalysts on oxide supports. Science 386, 915–920 (2024). DOI: 10.1126/science.adp6034.
  2. Sulei Hu and Wei-Xue Li*. Sabatier principle of metal–support interaction for design of ultrastable metal nanocatalysts. Science 374, 1360–1365 (2021). DOI: 10.1126/science.abi9828.
  3. Hongyang Su†, Jie Zheng†, Wenxiang Mu†, et al. Atomically precise layer-by-layer titration of perovskite oxides reveals the termination-specific reactivity in oxygen electrocatalysis. Nature Catalysis (2026). DOI: 10.1038/s41929-026-01561-4.
  4. Sulei Hu and Wei-Xue Li*. A data-driven leap towards stable catalysts. Nature Catalysis 8, 981–983 (2025). DOI: 10.1038/s41929-025-01428-0.
  5. Yancai Yao#, Sulei Hu#, Wenxing Chen#, et al. Engineering the electronic structure of single-atomic Ru sites via compressive strain boosts acidic water oxidation electrocatalysis. Nature Catalysis 2, 304–313 (2019). DOI: 10.1038/s41929-019-0246-2.
  6. Xingen Lin†, Peigen Liu†, Jie Zheng†, et al. Electronic tuning of RuO₂ polarizes metal–oxygen redox for proton exchange membrane water electrolysis. Nature Communications 16, 8709 (2025). DOI: 10.1038/s41467-025-63721-7.
  7. Peng Yin#, Sulei Hu#, Kun Qian, et al. Quantification of critical particle distance for mitigating catalyst sintering. Nature Communications 12, 4865 (2021). DOI: 10.1038/s41467-021-25116-2.
  8. Xing, Xu, Hu*. Residual-Certified Adaptive Tracking of Solution Manifolds in Parametric Dynamical Systems. arXiv:2607.12351 (2026).
  9. Jie Zheng, Sulei Hu*, and Wei-Xue Li*. First-principles calculation study on the mechanism of oxygen reduction reaction at the SrO/La₀.₅Sr₀.₅FeO₃−δ/air three-phase boundary. Chinese Rare Earths 47(1), 9–17 (2026).
  10. JunJu Xue, JianYu Hu, Jie Luo, Sulei Hu*, and Wei-Xue Li*. Molecular dynamics study of OH-induced disintegration of Cu/ZnO catalysts based on machine learning potentials. Chinese Journal of Chemical Physics (2025, accepted).
  11. Jianyu Hu, Junyi Yang, Sulei Hu, Jinxun Liu, and Wei-Xue Li. Interpretable machine learning-assisted development of catalytic science theory. Scientia Sinica Chimica 55 (2025).
  12. Zhun Zhang#, Congcong Du#, Haowen Li#, et al. Spatial segregation of three-dimensional Al₂O₃-supported PtSn catalyst for improved sintering resistance at high temperature. Applied Catalysis B: Environmental 358, 124334 (2024). DOI: 10.1016/j.apcatb.2024.124334.
  13. Shiyan Cao, Sulei Hu*, and Wei-Xue Li*. First-principles thermodynamics study of CO/OH-induced disintegration of precious metal nanoparticles on TiO₂(110). Chinese Journal of Chemical Physics 36, 411–418 (2023).
  14. Siyan Cao, Xuting Chai, Sulei Hu*, and Wei-Xue Li*. First-principles study of oxygen-induced disintegration and ripening of late transition metal nanoparticles on rutile TiO₂(110). The Journal of Physical Chemistry C 126, 8056–8064 (2022). DOI: 10.1021/acs.jpcc.2c00612.
  15. Kun Yang, Sulei Hu, Yujie Ban, et al. ZIF-L membrane with a membrane-interlocked-support composite architecture for H₂/CO₂ separation. Science Bulletin 66, 1869–1876 (2021).
  16. Tairan Wang, Jiancong Li, Wu Shu, Sulei Hu, Runhai Ouyang, and Wei-Xue Li. Machine-learning adsorption on binary alloy surfaces for catalyst screening. Chinese Journal of Physical Chemistry 33, 703 (2020).
  17. Sulei Hu and Wei-Xue Li. Metal–support interaction controlled migration and coalescence of supported particles. Science China Technological Sciences 62, 762 (2019).
  18. Jing Zhu, Sulei Hu, Zhenhua Zeng, and Wei-Xue Li. First-principles investigation of electrochemical dissolution of Pt nanoparticles and kinetic simulation. The Journal of Chemical Physics 151, 234711 (2019).
  19. Qixin Wan#, Sulei Hu#, Jiangnan Dai, Changqing Chen*, and Wei-Xue Li*. Influence of crystal facet and phase of titanium dioxide on Ostwald ripening of supported Pt nanoparticles from first-principles kinetics. The Journal of Physical Chemistry C 123, 11020–11026 (2019).
  20. Qixin Wan#, Sulei Hu#, Jiangnan Dai, Changqing Chen*, and Wei-Xue Li*. First-principles kinetic study for Ostwald ripening of late transition metals on TiO₂(110). The Journal of Physical Chemistry C 123, 1160–1169 (2019).
  21. Sulei Hu and Wei-Xue Li*. Influence of particle size distribution on half-life time and onset temperature of Ostwald ripening of supported particles. ChemCatChem 10, 2900–2907 (2018).
  22. Sulei Hu and Wei-Xue Li*. Theoretical investigation of metal–support interaction on ripening kinetics of supported particles. ChemNanoMat 4, 510–517 (2018).
  23. Sulei Hu#, Runhai Ouyang#, and Wei-Xue Li*. First-principles kinetics study of carbon monoxide promoted Ostwald ripening of Au particles on FeO/Pt(111). Journal of Energy Chemistry 30, 108–113 (2018).
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