Comparison of Derivative-Free Algorithms for their Applicability in Self-Optimization of Chemical Processes

Abstract

In this work, several implementations of different derivative-free optimization algorithms are compared for the usage in chemical process optimization. As such, a benchmarking process is carried out, using optimization problems of different types to compare reliability, accuracy, and performance. Finally, using an automated reaction setup and a bespoke Python-based script featuring a graphical user interface, all algorithms are tested in an optimization of a Suzuki-Miyaura cross-coupling reaction in continuous flow. To increase the scope of comparison, a model function based on the reaction is also used, to allow for a more in-depth comparison without the use of physical resources.