Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules
Xiaobo Li, Phillip M. Maffettone, Yu Che, Tao Liu, Linjiang Chen, Andrew I. Cooper
Abstract
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.
Topics & Concepts
Organic moleculesPhotocatalysisThroughputComputationComputer scienceMoleculeArtificial intelligenceMachine learningNanotechnologyChemistryMaterials scienceCatalysisTelecommunicationsOrganic chemistryAlgorithmWirelessMachine Learning in Materials ScienceAdvanced Photocatalysis TechniquesAdvanced Chemical Sensor Technologies