BriefGPT.xyz
Jul, 2022
使用反应预测预训练变形金刚进行分子属性预测
Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction
HTML
PDF
Johan Broberg, Maria Bånkestad, Erik Ylipää
TL;DR
本文旨在使用反应数据进行预训练分子表示的过程，运用在MoleculeNet的12个分子属性预测任务上，结果显著地提高了预测模型的表现。
Abstract
molecular property prediction
is essential in chemistry, especially for drug discovery applications. However, available molecular property data is often limited, encouraging the transfer of information from related data.
→