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Is there a unified framework for graph-based retrosynthesis prediction?Through analysis of full-, semi-, and non-template retrosynthesis methods, wediscovered that they strive to strike an optimal balance between combinabilityand consistency: \textit{Should atoms be combined as motifs to simplify themolecular editing process, or should motifs be broken down into atoms to reducethe vocabulary and improve predictive consistency?}  Recent works have studied several specific cases, while none of them exploresdifferent combinability-consistency trade-offs. Therefore, we proposeMotifRetro, a dynamic motif editing framework for retrosynthesis predictionthat can explore the entire trade-off space and unify graph-based models.MotifRetro comprises two components: RetroBPE, which controls thecombinability-consistency trade-off, and a motif editing model, where weintroduce a novel LG-EGAT module to dynamiclly add motifs to the molecule. Weconduct extensive experiments on USPTO-50K to explore how the trade-off affectsthe model performance and finally achieve state-of-the-art performance.

MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Motif Editing