The control experiments from the original HTE Buchwald-Hartwig amination data set by Ahneman et al. were removed. The structure of the Pd catalyst was added to each reaction record and SMILES of all reaction components were processed with the ChemAxon-based Structure Checker and Standardizer pipelines. The reaction SMILES were translated into DeepSMILES, SELFIES, MFP-based representations and IUPAC names. Each reaction component, with the exception of the product, was assigned an enrichment class index based on the role in the reaction (Table ). A total of 4312 reactions were used for model training and evaluation.