MEDCHEM NEWS
Online ISSN : 2432-8626
Print ISSN : 2432-8618
ISSN-L : 2432-8618
ESSAY
Machine-learning Assisted Optimization of Reaction Conditions
Hiroaki Sasai
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JOURNAL FREE ACCESS

2022 Volume 32 Issue 1 Pages 31-35

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Abstract
Machine-learning assisted simultaneous multi-parameter screening is described. After brief experimental screening, Gaussian process regression could rapidly predict the optimal conditions for a sequential organocatalyzed Rauhut-Currier and [3+2] annulation sequence in a flow reaction system. In addition, Bayesian optimization was successfully applied to an electrochemical oxidation of amines to imines. The concentration of the substrate and electrolite, current, reaction time, and reaction temperature were optimized using six experimental data.
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