My name is Bo Li. I am currently a postgraduate student at NUS with a background in Materials Science.

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

My prior work includes inverse materials design using transformer-based architectures and the development of a novel adapter module for classifier-free guidance. I have also explored the use of Large Language Models (LLMs) in multi-agent AI systems for text-guided molecule discovery.

Going forward, I aim to prioritize research on 3 stages:

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.

🎓 Education