1. Structural Difference Fingerprint(SDF) . The SDF for a reaction is the weighted sum of the Morgan fingerprint of the reagents and the difference between the total fingerprint of the products and the reactants. In our experiment, we did not include the reagents component. Thus, the embedding for reaction i was calculated as p∈p i FP(m p ) -r∈ri FP(m r ), where r i and p i are the sets of reactants and products in i reaction, and FP(m) is the Morgan Fingerprint of the compound m. 2. Chemical Reaction Fingerprint (RXNFP) . This method is an attentionbased method that uses a fine-tuned BERT model to generate the embedding. 3. Differential Reaction Fingerprint (DRFP) . This method uses postprocessing of the circular fingerprints of the reaction components. It has the advantage that accurate differentiation between reactants and reagents is not needed.