Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes
Oliver Schilter, Daniel Pacheco Gutiérrez, Linnea M. Folkmann, Alessandro Castrogiovanni, Alberto García-Durán, Federico Zipoli, Loı̈c M. Roch, Teodoro Laino
Abstract
0.2% of the combinatorial space. Further analysis allowed us to identify the influence of different reaction parameters on the reaction outcomes, demonstrating the potential for expedited reaction condition optimization and the prospect of more efficient chemical processes in the future.
Topics & Concepts
Bayesian optimizationBayesian probabilityAutomationCloud computingComputer scienceAlkyneCombinatorial chemistryChemistryArtificial intelligenceEngineeringOrganic chemistryOperating systemCatalysisMechanical engineeringMachine Learning in Materials ScienceComputational Drug Discovery Methods