Collection of Curated Buchwald–Hartwig HTE Reactions (2026-04-17)

This dataset contains ~27500 Buchwald Hartwig reactions, of which 11300 Buchwald–Hartwig reactions derived from a dedicated JnJ open-source data production effort in combination with a curated colection of 16200 open-source Buchwald–Hartwig / Pd-catalyzed C–N highthroughput experimentation reactions (see Dataset references below). Critically for generalization across sources, every chemical entity was curated with an internal JnJ tool to have a single consistent SMILES and Name representation across the entire combined set. You can read more about this project, currently in pre-print, at Neves et al., “Robust Out-of-Distribution Prediction of Buchwald–Hartwig Reactions” (2025), ChemRxiv, DOI: 10.26434/chemrxiv-2025-xcr46 Please also cite the original data sources where appropriate. Santanilla, A. B. et al. Nanomole-scale high-throughput chemistry for the synthesis of complex molecules. Science, 2015, 347, 49–53. Ahneman, D. T.; Estrada, J. G.; Lin, S.; Dreher, S. D.; Doyle, A. G.Predicting Reaction Performance in C–N Cross-Coupling Using Machine Learning.Science 2018, 360, 186–190. DOI: 10.1126/science.aar5169. Rinehart, N. I.; Saunthwal, R. K.; Wellauer, J.; Zahrt, A. F.; Schlemper, L.; Shved, A. S.; Bigler, R.; Fantasia, S.; Denmark, S. E.A Machine-Learning Tool to Predict Substrate-Adaptive Conditions for Pd-Catalyzed C–N Couplings.Science 2023, 381, 965–972. Fitzner, M.; Wuitschik, G.; Koller, R. J.; Adam, J.-M.; Schindler, T.; Reymond, J.-L.What Can Reaction Databases Teach Us about Buchwald–Hartwig Cross-Couplings?Chem. Sci. 2020, 11, 13085–13093. Saebi, M.; Nan, B.; Herr, J. E.; Bustillo, L.; Wiest, O.; Shields, B. J.; et al.On the Use of Real-World Datasets for Reaction Yield Prediction.Chem. Sci. 2023, 14, 1671–1685. King-Smith, E.; et al.Probing the Chemical “Reactome” with High-Throughput Experimentation Data.Nat. Chem. 2024, 16, 633–643. Ha, S. K.; et al.Developing Pharmaceutically Relevant Pd-Catalyzed C–N Coupling Reactivity Models Leveraging High-Throughput Experimentation.J. Am. Chem. Soc. 2025, 147, 19602–19613.