The challenge of balancing model sensitivity and robustness in predicting yields: a benchmarking study of amide coupling reactions
Zhen Liu, Yurii S. Moroz, Olexandr Isayev
Abstract
to 0.457 ± 0.006. These results highlight that yield prediction models must be sensitive to the reactivity change due to the subtle structure variance, as well as be robust to the uncertainty associated with yield measurements.
Topics & Concepts
BenchmarkingRobustness (evolution)AmideSensitivity (control systems)Coupling reactionCoupling (piping)Computer scienceChemistryCombinatorial chemistryEngineeringOrganic chemistryBusinessMechanical engineeringCatalysisElectronic engineeringBiochemistryGeneMarketingMachine Learning in Materials ScienceComputational Drug Discovery MethodsChemical Synthesis and Analysis