RPSubAlign: a novel sequence-based molecular representation method for retrosynthesis prediction with improved validity and robustness - Hu, Yuting; Hu, Feng; Zhang, Hongwen; Xu, Hongling; Gao, Jixiang; Deng, Wenshuai; Tian, Zijing; Hu, Qiaoyu; Li, Honglin; Diao, Yanyan (Briefings in bioinformatics, 2025)
Keywords: Algorithms; Chemical synthesis; Computational Biology - methods; Data augmentation; Drug Discovery - methods; Predictions; Problem Solving Protocol; Representations; Robustness; Route planning; Software; Stability augmentation; Validity; deep learning; molecular representation; computer-aided synthesis planning