Open access
Aug 2026
Robust out-of-distribution prediction of Buchwald-Hartwig reactions.
A framework that systematically standardizes and integrates multiple reaction datasets into a high-quality, unique-structure-per-entity dataset, coupled with active learning to strategically expand chemical space is introduced, establishing a blueprint for robust machine learning in synthetic chemistry.
Paulo Neves, Bo Hao, Santeri Aikonen et al.
· Nature Computational Science · 1 citation