My name is Bo Li. I am currently the intern at AI for Science institute, Beijing.

My research interests lie at the intersection of artificial intelligence and multiscale modeling, with a focus on data-driven strategies to accelerate materials discovery.

My prior work includes inverse design via transformer based models, Multi-Agent system for text-driven molecular design, and LLM evolutionary optimization of PCET molecules.

My future research interest:

1. Generative Models for structure prediction, e.g. CSP, Molecule Design.
2. AI for Simulation, surrogate models for MD traj, foundation models .
3. LLM for Reaction and Retrosynthesis resoning
4. Agentic AI, Graph Agent for Self-Driving-Lab with integration of Simulation and Robotic arms.

[!NOTE]

Recently, I am seeking for a PhD position in Fall 2027. If you have any recomendation, please feel free to contact me.

🎓 Education