Bayesian optimization with constraint on passed charge for multiparameter screening of electrochemical reductive carboxylation in a flow microreactor
Yuki Naito, Masaru Kondo, Yuto Nakamura, Naoki Shida, Kazunori Ishikawa, Takashi Washio, Shinobu Takizawa, Mahito Atobe
Abstract
Multiparameter screening of reductive carboxylation in an electrochemical flow microreactor was performed using a Bayesian optimization (BO) strategy. The developed algorithm features a constraint on passed charge for the electrochemical reaction, which led to suitable conditions being instantaneously found for the desired reaction. Analysis of the BO-suggested conditions underscored the physicochemical validity.
Topics & Concepts
MicroreactorCarboxylationElectrochemistryConstraint (computer-aided design)Combinatorial chemistryBayesian probabilityBayesian optimizationChemistryFlow chemistryFlow (mathematics)Computer scienceBiological systemMaterials scienceOrganic chemistryCatalysisPhysicsMathematicsPhysical chemistryMechanicsArtificial intelligenceElectrodeGeometryBiologyInnovative Microfluidic and Catalytic Techniques InnovationMachine Learning in Materials ScienceElectrochemical Analysis and Applications