Fig. 3: Generated explanations through a decision process based on molecular assembly. | Nature Communications

Fig. 3: Generated explanations through a decision process based on molecular assembly.

From: Retrosynthesis prediction with an interpretable deep-learning framework based on molecular assembly tasks

Fig. 3: Generated explanations through a decision process based on molecular assembly.The alternative text for this image may have been generated using AI.

a The searching routes of two predictions, including reactions with and without leaving groups. b The decision curve of top-12 predictions by RetroExplainer. The same reaction patterns have the same gaps of energy. c Nine representative instances for substructure attributions, which allows a granular insight.

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