Reaction Chemistry & Engineering · 2023 · 19 citations · 45 references
EngineeringAccelerated DesignComputational ChemistryChemistryChemical EngineeringReaction Design SpaceNumerical SimulationSystems EngineeringModeling And SimulationPredictive Reaction ModelDesign Space ExplorationProcess DesignFlow ChemistryPart 1DesignProcess EngineeringFlow SynthesisMultiphase FlowReaction EngineeringNatural SciencesProcess ControlReaction ProcessDynamic Flow ExperimentsChemical KineticsMultiscale Modeling
Using dynamic flow experiments, a predictive reaction model can be rapidly fitted. Here, up to five different input parameters were varied simultaneously, allowing rapid exploration of a reaction design space.
45
COPASI—a COmplex PAthway SImulator
Stefan Hoops, Sven Sahle, Ralph Gauges et al. · Bioinformatics · 2006 · 2.7K citations · Full text
Predicting reaction performance in C–N cross-coupling using machine learning
Derek T. Ahneman, Jesús G. Estrada, Shishi Lin et al. · Science · 2018 · 1.1K citations
Bayesian reaction optimization as a tool for chemical synthesis
Benjamin J. Shields, Jason M. Stevens, Jun Li et al. · Nature · 2021 · 919 citations