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Is there a unified framework for graph-based retrosynthesis prediction? Through analysis of full-, semi-, and non-template retrosynthesis methods, we discovered that they strive to strike an optimal balance between combinability and consistency: \textit{Should atoms be combined as motifs to simplify the molecular editing process, or should motifs be broken down into atoms to reduce the vocabulary and improve predictive consistency?} Recent works have studied several specific cases, while none of them explores different combinability-consistency trade-offs.
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Vignesh Ram Somnath, Charlotte Bunne, Connor W. Coley, Andreas Krause, and Regina Barzilay · 2021
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Zhengkai Tu and Connor W Coley · 2021
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Chence Shi, Minkai Xu, Hongyu Guo, Ming Zhang, and Jian Tang · 2020
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Ruoxi Sun, Hanjun Dai, Li Li, Steven Kearnes, and Bo Dai · 2020
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