Fig. 2: Generation workflow of the steric- and electronics-embedded molecular graph (SEMG). | Nature Communications

Fig. 2: Generation workflow of the steric- and electronics-embedded molecular graph (SEMG).

From: Reaction performance prediction with an extrapolative and interpretable graph model based on chemical knowledge

Fig. 2

a Molecular graph generation from SMILES (simplified molecular input line entry system). b Embedding of the atomic information of the steric environment. c Embedding of the atomic information of the electronic environment. d Generated SEMG (steric- and electronics-embedded molecular graph) with embedded chemical information.

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