Process Systems Engineering Tools for Optimization of Trained Machine Learning Models: Comparative and Perspective

Abstract

This article studies the relevance of innovative Process Systems Engineering (PSE) tools that can reformulate trained machine learning models that are driven by advances in computational technologies, showcasing a pivotal transformation in chemical engineering methodologies. The article also delves into how trained machine learning models are reformulated and optimized to refine engineering decisions as it provides a novel analysis of tools to develop machine learning models by reformulating them, and optimizing them in PSE, thus highlighting their significance and applications. It offers a comprehensive comparison of several cutting-edge tools, including JANOS, MeLOn, ENTMOOT, reluMIP, OptiCL, Gurobi Machine Learning, OMLT, and PySCIPOpt-ML, highlighting their distinct abilities for performance and decision-making. Furthermore, challenges related to the explicit formulation of the main machine learning models are discussed. Guidance is provided to select the appropriate tool according to users' requirements. Additionally, a comparative study of the tools is presented using a case study to analyze and compare the size and type of formulations, the optimal solution, and the computation times.