Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment.

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作者： Kaipeng,Zeng ^[1] ; Bo,Yang ^[2] ; Xin,Zhao ^[1] ; Yu,Zhang ^[1] ; Fan,Nie ^[3] ; Xiaokang,Yang ^[1] ; Yaohui,Jin ^[4] ; Yanyan,Xu ^[5]

作者单位： MoE Key Laboratory of Artificial Intelligence, AI Institute, Shanghai Jiao Tong University, Shanghai, 200240, Shanghai, China. ^[1] Frontiers Science Center for Transformative Molecules (FSCTM), Zhangjiang Institute for Advanced Study, Shanghai Jiao Tong University, Shanghai, 200240, Shanghai, China. ^[2] Department of Computer Science and Engineering, Shanghai Jiao Tong University, Shanghai, 200240, Shanghai, China. ^[3] MoE Key Laboratory of Artificial Intelligence, AI Institute, Shanghai Jiao Tong University, Shanghai, 200240, Shanghai, China. jinyh@sjtu.edu.cn. ^[4] MoE Key Laboratory of Artificial Intelligence, AI Institute, Shanghai Jiao Tong University, Shanghai, 200240, Shanghai, China. yanyanxu@sjtu.edu.cn. ^[5]

关键词 Chemical Reactions Deep Learning Single-step Retrosynthesis Prediction Template-Free Retrosynthesis Prediction

DOI 10.1186/s13321-024-00877-2

PMID 39010144

发布时间 2024-07-17

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