Model-guided data production enables reliable reaction prediction

Summary

Nature Computational Science, Published online: 10 August 2026; doi:10.1038/s43588-026-01018-5 A newly generated high-throughput experimentation (HTE) dataset is integrated with open-source data to produce a large and high-quality Buchwald–Hartwig reaction dataset for training machine learning models. The combination of HTE and active learning enabled the development of a robust machine-learning model with reliable out-of-distribution predictive power.