Hongrui "Sam" Sheng
Hi! I am a senior majoring in Chemistry at Fudan University. My research interests lie at the intersection of Artificial Intelligence and Chemistry, with a strong focus on utilizing data-driven approaches to accelerate materials discovery.
My research began with AI-assisted electrocatalyst design (advised by Prof. Ming Gong), and I later moved on to using active learning to optimize the crystallinity of MOFs (advised by Prof. Zhiling (Zach) Zheng). Along the way, I have grown increasingly interested in the de novo design of reticular materials, especially with generative models.
Recent whims:
- Can Joint-Embedding Predictive Architectures (JEPA; LeCun, 2022) be brought into chemistry?
- Can we develop a unified representation for both 2D and 3D COFs, as a stepping stone toward future generative models?
Research Interests
- AI for Chemistry: Applying machine learning methods, especially generative models, to chemical systems.
- Autonomous Labs (Smart Labs): Accelerating Scientific Iteration Beyond AI-Driven Modeling
Education & Leadership
- Fudan University | B.S. in Chemistry (Expected 2027)
- “AI + Wangdao” Program | Research Program Leader
- Fudan Integrative Medicine Association | Founding President
Research Experience
- Fudan University | Professor Ming Gong’s Group | AI + Electrocatalysis
- Washington University in St. Louis | Professor Zhiling (Zach) Zheng’s Group | AI + Reticular Chemistry
Technical Skills
- Programming: Python, C++
- Computational Tools: ASE, MACE, Gaussian, Psi4
- Academic Writing: $\text{La}\text{Te}\text{X}$, Markdown
Languages
- Mandarin Chinese: Native
- English: Proficient (TOEFL: 107)
- Japanese: Advanced (JLPT N1)
For more details, please see my CV.
I am always happy to have a coffee chat about PhD applications, AI for Chemistry, or AI4Chem in industry and academia. Feel free to reach out!
Curious about life outside the lab? Check out Beyond the Lab 🌵🦈
Looking to connect? Feel free to reach out via Email or connect with me on LinkedIn. More ways to reach me are on my Contact page!