Prediction of the Chemical Context for Buchwald-Hartwig Coupling Reactions.

ABSTRACT: We present machine learning models for predicting the chemical context for Buchwald-Hartwig coupling reactions, i. e., what chemicals to add to the reactants to give a productive reaction. Using reaction data from in-house electronic lab notebooks, we train two models: one based on single-label data and one based on multi-label data. Both models show excellent top-3 accuracy of approximately 90 %, which suggests strong predictivity. Furthermore, there seems to be an advantage of including multi-label data because the multi-label model shows higher accuracy and better sensitivity for the individual contexts than the single-label model. Although the models are performant, we also show that such models need to be re-trained periodically as there is a strong temporal characteristic to the usag

SUBMITTER: Genheden S 

PROVIDER: S-EPMC9540548 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature