Advanced Hybrid Modelling of Chemical and Biochemical Processes

A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Chemical Processes and Systems".

Deadline for manuscript submissions: closed (31 July 2021) | Viewed by 5807

Special Issue Editors


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Guest Editor
Chemistry Department, NOVA Science and Engineering School, Universidade Nova de Lisboa, P-2829516 Caparica, Portugal
Interests: hybrid modeling theory and practice; dynamics modeling–ODE formalism; constraints-based modeling; M3C-process modeling, monitoring, and control; systems biotechnology; culture media engineering

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Guest Editor
DataHow AG, Zürichstrasse 137, 8600 Dübendorf, Switzerland
Interests: hybrid modeling of chemical and biochemical processes; model-based design of experiments; process development and optimization; transfer learning; parameter identification and structure discrimination of hybrid models; quantitative structure–activity relationship modeling

Special Issue Information

Dear Colleagues,

Industry 4.0 relies on the application of machine learning (ML) and other artificial intelligence (AI) techniques to the operation of industrial processes. It is foreseen that digitalization based on ML/AI will profoundly mark process manufacturing efficiency in the future. Digitalization based on ML/AI naturally challenges our traditional mathematical modeling vision in the process industries. A lot of effort is now being put into the application of new generation ML methods, such as deep artificial neural networks and support vector machines, in the practice of process operation. However, such emerging ML approaches neglect the vast wealth of “human” engineering/scientific knowledge accumulated over decades for the understanding and operation of chemical and biochemical processes. First Principles modeling, mechanistic modeling, phenomenological modeling, or even semi-empirical modeling embody a form of human knowledge abstraction, which is hardly compatible with current ML approaches. This Special Issue, entitled “Advanced Hybrid Modeling of Chemical and Biochemical Processes”, is focused on the latest scientific developments aimed at the compatibilization of traditional process modeling with emerging ML methods. The vision is that emerging AI/ML should enhance traditional mathematical modeling capacity rather than replace it. The broad scope of this Special Issue is hybrid physical/ML modeling theory and practice. The specific topics are (i) hybrid model physical/ML structures, (ii) hybrid model physical/ML identification, (iii) practical applications for process simulation, (iv) practical applications for process optimization and design, and (v) practical applications for process control. Studies focusing on the self-learning capacity of hybrid physical/ML models based on experience are especially welcome.

Authors are encouraged to contact one of the editors to discuss the relevance of the selected topic before the submission deadline.

Prof. Dr. Rui Manuel Freitas Oliveira
Dr. Moritz von Stosch
Guest Editors

Manuscript Submission Information

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Keywords

  • Machine learning
  • Physical modeling
  • Hybrid machine learning/Physical modeling
  • Hybrid model structures
  • Hybrid model identification
  • Semi-parametric systems
  • Learning algorithms
  • Process optimization
  • Process control
  • Process scale-up

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Published Papers (1 paper)

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Research

17 pages, 6535 KiB  
Article
Hybrid Process Models in Electrochemical Syntheses under Deep Uncertainty
by Fenila Francis-Xavier, Fabian Kubannek and René Schenkendorf
Processes 2021, 9(4), 704; https://doi.org/10.3390/pr9040704 - 16 Apr 2021
Cited by 7 | Viewed by 4743
Abstract
Chemical process engineering and machine learning are merging rapidly, and hybrid process models have shown promising results in process analysis and process design. However, uncertainties in first-principles process models have an adverse effect on extrapolations and inferences based on hybrid process models. Parameter [...] Read more.
Chemical process engineering and machine learning are merging rapidly, and hybrid process models have shown promising results in process analysis and process design. However, uncertainties in first-principles process models have an adverse effect on extrapolations and inferences based on hybrid process models. Parameter sensitivities are an essential tool to understand better the underlying uncertainty propagation and hybrid system identification challenges. Still, standard parameter sensitivity concepts may fail to address comprehensive parameter uncertainty problems, i.e., deep uncertainty with aleatoric and epistemic contributions. This work shows a highly effective and reproducible sampling strategy to calculate simulation uncertainties and global parameter sensitivities for hybrid process models under deep uncertainty. We demonstrate the workflow with two electrochemical synthesis simulation studies, including the synthesis of furfuryl alcohol and 4-aminophenol. Compared with Monte Carlo reference simulations, the CPU-time was significantly reduced. The general findings of the hybrid model sensitivity studies under deep uncertainty are twofold. First, epistemic uncertainty has a significant effect on uncertainty analysis. Second, the predicted parameter sensitivities of the hybrid process models add value to the interpretation and analysis of the hybrid models themselves but are not suitable for predicting the real process/full first-principles process model’s sensitivities. Full article
(This article belongs to the Special Issue Advanced Hybrid Modelling of Chemical and Biochemical Processes)
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