- Research Article
7
- 10.1021/acs.iecr.4c03264
Comparative Studyof Machine Learning and System Identificationfor Process Systems Engineering Dynamics
- Feb 12, 2025
- Industrial & Engineering Chemistry Research
- Akhil Ahmed + 2 more +2
This study provides a comprehensive benchmarking of traditionalsystem identification and modern machine learning (ML) models forthe data-driven modeling of dynamical systems, with a focus on processsystems engineering (PSE) applications. To achieve this, we deployAutoSID, an automated end-to-end framework inspired by Machine LearningOperations (MLOps) principles. While AutoSID facilitates model selection,training, validation, and evaluation, its purpose here is to serveas a platform to investigate how well MLOps-inspired tools can beadapted for system identification tasks in PSE. Our investigationincludes a comparison of 12 diverse model architectures from the systemidentification, machine learning, and deep learning literature, evaluatedacross 11 PSE case studies under varying data regimes. We employ fourmodel search or hyperparameter optimization algorithms and three modelselection criteria to ensure a thorough assessment. Our findings highlightthe importance of model selection as the crucial step in system identification.Specifically, our results demonstrate the effectiveness of Bayesianoptimization with tree-structured parzen estimators (TPE) for balancedmodel selection, while k-fold cross-validation proves to be a robustmetric for performance evaluation during the selection process. Inlarge-scale data scenarios, where performance differences between k-fold cross-validation and information criteria are small,information criteria emerge as a computationally efficient alternative.Once the “best” model structure is decided, in termsof model performance, we find that ML models with balanced complexity,such as tree ensemble models, consistently achieve superior predictiveaccuracy and computational efficiency, outperforming both simplisticand overly complex models. These findings provide actionable insightsinto model selection and performance evaluation for PSE practitionersand demonstrate the potential of incorporating MLOps-inspired workflowsinto the system identification process.
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