Xiaoyu Wu

Research Fellow · National University of Singapore

I obtained my PhD in Chemistry from the University of Liverpool and am now research staff at the National University of Singapore, working on AI for reticular chemistry and the digital discovery of nanoporous materials.

My work combines molecular simulation, machine learning, and chemical insight to discover porous materials for separations, carbon capture, sensing, and a more sustainable chemical future.

AIR-lab AIR is short for AI for Reticular Chemistry — the research direction behind my work on intelligent porous-material discovery. Learn more →

Xiaoyu Wu
Frugal in resources, ambitious in ideas
AIR-lab · Independent research vision

Building a predictive science of reticular materials.

My independent vision for AIR-lab is to unite reticular chemistry, molecular simulation, and artificial intelligence in a single discovery cycle: proposing chemically realistic materials, revealing how their structures govern function, and prioritising the most promising candidates for experiment.

The goal is to move digital materials discovery beyond large-scale screening—toward models that reason with chemistry and predictions that can accelerate separations, carbon capture, sensing, and sustainable molecular technologies.

Molecular structure of an NbO-topology metal-organic framework
Reticular chemistry