Transfer Learning across Different Chemical Domains: Virtual Screening of Organic Materials with Deep Learning Models Pretrained on Small Molecule and Chemical Reaction Data

no code implementations • 30 Nov 2023 • Chengwei Zhang, Yushuang Zhai, Ziyang Gong, Hongliang Duan, Yuan-Bin She, Yun-Fang Yang, An Su

This study showcases the potential of utilizing databases of drug-like small molecules and chemical reactions to pretrain the BERT model, enhancing its performance in the virtual screening of organic materials.

Transfer Learning