Fig. 12: Procedure used by the conditional transformer to learn structural transformations under the conditions of the reaction template. | Communications Chemistry

Fig. 12: Procedure used by the conditional transformer to learn structural transformations under the conditions of the reaction template.

From: Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning

Fig. 12

The index of the reaction template is added to the beginning of the input SMILES sequence as a conditional token. In this example, the model implicitly learns the propionyl chloride from the information of the reaction template, the reactant, and the product.

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