Photoswitch
Introduced by Griffiths et al. in Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes
A benchmark for molecular machine learning where improvements in model performance can be immediately observed in the throughput of promising molecules synthesized in the lab. Photoswitches are a versatile class of molecule for medical and renewable energy applications where a molecule's efficacy is governed by its electronic transition wavelengths.
Source: The Photoswitch Dataset: A Molecular Machine Learning Benchmark for the Advancement of Synthetic ChemistryPapers
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