The automated discovery of kinetic rate models – methodological frameworks
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Author(s)
de Carvalho Servia, Miguel Ángel
Sandoval, Ilya Orson
Hii, King Kuok Mimi
Hellgardt, Klaus
Zhang, Dongda
Type
Journal Article
Abstract
The industrialization of catalytic processes requires reliable kinetic models for their design, optimization and control. Mechanistic models require significant domain knowledge, while data-driven and hybrid models lack interpretability. Automated knowledge discovery methods, such as ALAMO (Automated Learning of Algebraic Models for Optimization), SINDy (Sparse Identification of Nonlinear Dynamics), and genetic programming, have gained popularity but suffer from limitations such as needing model structure assumptions, exhibiting poor scalability, and displaying sensitivity to noise. To overcome these challenges, we propose two methodological frameworks, ADoK-S and ADoK-W (Automated Discovery of Kinetic rate models using a Strong/Weak formulation of symbolic regression), for the automated generation of catalytic kinetic models using a robust criterion for model selection. We leverage genetic programming for model generation and a sequential optimization routine for model refinement. The frameworks are tested against three case studies of increasing complexity, demonstrating their ability to retrieve the underlying kinetic rate model with limited noisy data from the catalytic systems, showcasing their potential for chemical reaction engineering applications.
Date Issued
2024-05-01
Date Acceptance
2024-03-22
Citation
Digital Discovery, 2024, 3 (5), pp.954-968
ISSN
2635-098X
Publisher
Royal Society of Chemistry
Start Page
954
End Page
968
Journal / Book Title
Digital Discovery
Volume
3
Issue
5
Copyright Statement
© 2024 The Author(s). Published by the Royal Society of Chemistry This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
License URL
Identifier
http://dx.doi.org/10.1039/d3dd00212h
Publication Status
Published
Date Publish Online
2024-03-27