Photoswitch Dataset

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.

本数据集为分子机器学习之基准，其中模型性能的提升可立即反映在实验室中合成的具有潜力的分子产量上。光开关分子是一类适用于医疗和可再生能源应用的通用分子，其效能受电子跃迁波长的调控。