Integration of machine learning and first principles models

Abstract Model building and parameter estimation are traditional concepts widely used in chemical, biological, metallurgical, and manufacturing industries. Early modeling methodologies focused on mathematically capturing the process knowledge and domain expertise of the modeler. The models thus developed are termed first principles models (or white‐box models). Over time, computational power became cheaper, and massive amounts of data became available for modeling. This led to the development of cutting edge machine learning models (black‐box models) and artificial intelligence (AI) techniques. Hybrid models (gray‐box models) are a combination of first principles and machine learning models. The development of hybrid models has captured the attention of researchers as this combines the best of both modeling paradigms. Recent attention to this field stems from the interest in explainable AI (XAI), a critical requirement as AI systems become more pervasive. This work aims at identifying and categorizing various hybrid models available in the literature that integrate machine‐learning models with different forms of domain knowledge. Benefits such as enhanced predictive power, extrapolation capabilities, and other advantages of combining the two approaches are summarized. The goal of this article is to consolidate the published corpus in the area of hybrid modeling and develop a comprehensive framework to understand the various techniques presented. This framework can further be used as the foundation to explore rational associations between several models.