In the following, we tested our method on the dataset from Tomberg et al. as well as on a new dataset that was curated from Reaxys. In the evaluation, we consider the three categories "correct", "semi-correct" and "incorrect". When the experimentally observed reaction site is the only reaction site that is predicted within the energy cutoff, the prediction is considered correct. When the experimentally observed reaction site is not the only reaction site that is predicted within the energy cutoff, the prediction is considered semi-correct, since we cannot distinguish beyond what is considered the chemical accuracy. When the experimentally observed reaction site is not one of the predicted sites, the prediction is considered incorrect.