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 are recruiting graduate students for the Aug 2026 and Jan 2027 intake. We also welcome applications from undergraduate researchers and postdocs to start as early as spring 2026! Learn more here!
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).