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 Chemistry

License

  • Unknown

Modalities

Languages

Tasks