Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules

作者：Xiaobo Li, Phillip M. Maffettone, Yu Che, Tao Liu, Linjiang Chen, Andrew I. Cooper · 发表于：Chemical Science · 年份：2021 · DOI：10.1039/d1sc02150h · 被引用次数：119 · 研究领域：Machine Learning in Materials Science、Advanced Photocatalysis Techniques、Advanced Chemical Sensor Technologies

We developed models to predict the photoactivity of organic molecules for photocatalytic hydrogen evolution by integrating experiment, computation, and machine learning. This marks a step toward the data-driven discovery of molecular photocatalysts.