Can Pre-trained Models Really Learn Better Molecular Representations for AI-aided Drug Discovery?

no code implementations • 21 Aug 2022 • Ziqiao Zhang, Yatao Bian, Ailin Xie, Pengju Han, Long-Kai Huang, Shuigeng Zhou

Self-supervised pre-training is gaining increasingly more popularity in AI-aided drug discovery, leading to more and more pre-trained models with the promise that they can extract better feature representations for molecules.

Drug Discovery