Perspectives on the integration between first-principles and data-driven modeling

Published: 01 Jan 2022, Last Modified: 15 May 2025Comput. Chem. Eng. 2022EveryoneRevisionsBibTeXCC BY-SA 4.0
Abstract: Highlights•Strengths and limits of modeling frameworks merging first-principles and data are evaluated.•Hybrid first-principles, data-driven methods generally outperform purely data-driven models.•Recent advances in gradient evaluation and sampling methods have led to mature software implementations of hybrid modeling (HM) frameworks.•Care should be taken when extrapolating/interpreting data-driven component of HMs.•An assessment is given for improving current methods through uncertainty quantification, constraint handling and open-source publication of novel hybrid implementations.
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