Machine learning and artificial intelligence techniques are revolutionizing chemical reaction studies, yet often overlook the structured nature of high-throughput experimentation (HTE) datasets. Here, the authors develop a statistical model and estimation algorithm for yield prediction using Buchwald-Hartwig amination HTE data, offering insights into reaction mechanisms.
- Tatyana Krivobokova
- Razvan-Andrei Morariu
- Boris Maryasin
