Open access
Jul 2026
Evaluation of Machine Learning Models for Condition Optimization in Diverse Amide Coupling Reactions
A platform for standardizing and filtering open-source reaction data from the ORD (Open Reaction Database) and using this machine-readable data set of 3800 amide coupling reactions to evaluate 13 machine learning models, which demonstrate that kernel methods and ensemble-based architectures perform significantly better...
Abhinav Sai Chalasani, Sourodeep Deb, Aarav Anand et al.
· ACS Omega · 0 citations