The single-step retrosynthesis prediction models were evaluated on both the General and Ring test sets using metrics based on top-N accuracy and round-trip accuracy. For the Ring test set, we calculate reactant-only accuracy, where the prediction is considered accurate if all the ground truth reactants are present. For the General test set, due to the lack of separation between reactants and reagents, we calculate top-N accuracy by directly comparing the set of predicted precursors to the ground truth. We also consider the round-trip accuracy 10 of the suggested disconnections, which represent the "chemical validity" of predictions, i.e. what proportion of predicted reactant sets are expected to produce the desired product.