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. Simulation-related tasks, as I found some underlying physics is quite interesting than just discovering a novel materials.
2. Generative models, but I hope to be more focusing on the how to generate physical plasible and stable materials, as well as synthesizability, which are currently the bottleneck of inverse design.
3. Agentic AI, especially for Self Driven Labs. Recent, OpenClaw showed me a lot of surprises. I hope to build an Evolutionary Agentic mind for SDL (coder as editor), which can autonomously design, simulate, and optimize materials.

[!NOTE] Recently, I am seeking for a PhD position in Fall 2027.

🎓 Education