PauloNeves-HF/Chemical_Reactions_BH_HTE

Curated Buchwald–Hartwig HTE Reactions

This dataset contains approximately 27,500 Buchwald–Hartwig reactions, comprising:

• —approximately 11,300 reactions generated through a dedicated Johnson & Johnson high-throughput experimentation campaign; and
• —approximately 16,200 curated open-source Buchwald–Hartwig and Pd-catalyzed C–N coupling HTE reactions.

To support generalization across data sources, every chemical entity was curated using an internal Johnson & Johnson tool to provide consistent name and SMILES representations across the combined dataset.

Citation

If you use this dataset, please cite the associated publication:

Neves, P. et al. “Robust out-of-distribution prediction of Buchwald–Hartwig reactions.” Nature Computational Science (2026). View the published article

Please also cite the original data sources where appropriate.

Code and reproducibility

Code and notebooks accompanying the publication are available in the GitHub repository.