Review
Open access
Jul 2026
Yield Smarter, Not Harder: Good Practices for Machine Learning of Reaction Outcomes
Compared to conventional expectations, it is found that simpler models with interpretable features can achieve competitive performance under rigorous validation protocols and should become a requirement for future ML studies for reaction-yield prediction.
Idil Ismail, Gregory A Landrum, Sereina Riniker
· Journal of the American Chem... · 0 citations