LEONG Research Group
We are a multidisciplinary research team at Nanyang Technological University's School of Chemistry, Chemical Engineering and Biotechnology (NTU, CCEB) in Singapore. We work at the interface of chemistry, computer science, data science, artificial intelligence, and automation to develop intelligent, adaptive tools and systems that enable autonomous reaction discovery and informatics.
We are recruiting! 👩🏻🔬🧑🏻🔬
We have a fully funded PhD position in Chemistry for Jan 2027 intake for Singaporeans or Singaporean PRs. Learn more here!
Latest News
“El Agente Seguro: An Agent for Chemical Safety,” is now available as a preprint on ChemRxiv, co-led by Shi Xuan and Yeonghun Kang. This collaboration took place during Shi Xuan’s postdoctoral research at the Matter Lab, and demonstrates an intelligent planning-oriented safety agent. As the lab becomes increasingly autonomous, safety management system must also evolve to integrate safety intelligence into the reasoning layer of self-driving laboratories.
Latest Publications
Pan Chen, Shaohong Chen, Mark Wang, Shi Xuan Leong, Priscilla Fung, Varinia Bernales, Alan Aspuru-Guzik. Schema for In-Context Learning. arXiv (2025).
Madeleine Gaidimas, Abhijoy Mandal, Pan Chen, Shi Xuan Leong, Gyu-Hee Kim, Akshay Talekar, Kent Kirlikovali, Kourosh Darvish, Omar Farha, Varinia Bernales, Alan Aspuru-Guzik. Computer Vision for High-Throughput Materials Synthesis: A Tutorial for Experimentalists. ChemRxiv (2025).
Stefan P. Schmid, Ella Miray Rajaonson, Cher Tian Ser, Mohammad Haddadnia, Shi Xuan Leong, Alán Aspuru-Guzik, Agustinus Kristiadi, Kjell Jorner, Felix Strieth-Kalthoff. One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions. arXiv (2025).