Machine learning uncovers analytical kinetic models of bioprocesses

被引:1
作者
Forster, Tim [1 ]
Vazquez, Daniel [2 ]
Mueller, Claudio [1 ]
Guillen-Gosalbez, Gonzalo [1 ]
机构
[1] Swiss Fed Inst Technol, Inst Chem & Bioengn, Dept Chem & Appl Biosci, Vladimir-Prelog-Weg 1, CH-8093 Zurich, Switzerland
[2] Univ Ramon Llull, IQS Sch Engn, Via Augusta 390, Barcelona 08017, Spain
基金
瑞士国家科学基金会;
关键词
Bioprocess; Symbolic regression; Optimization; BIOCHEMICAL SYSTEMS-ANALYSIS; RECOMBINANT PROTEIN-PRODUCTION; PARAMETER-ESTIMATION; IDENTIFICATION; OPTIMIZATION; LAW;
D O I
10.1016/j.ces.2024.120606
中图分类号
TQ [化学工业];
学科分类号
0817 ;
摘要
Identifying suitable kinetic models for bioprocesses is a complex task, particularly when interpretable models are sought. Classical machine learning algorithms are gaining wide interest to simulate complex bioprocesses that are hard to describe via first principles. However, they often rely on a priori assumptions of the model structure and lead to mathematical expressions that are hard to interpret. In this work, we apply an alternative approach based on symbolic regression to identify bioprocess models without assuming a pre-defined model structure. We obtain algebraic expressions for the kinetic rates from data consisting of concentration profiles. The model training was performed following a two-step approach that allows avoiding the iterative integration of differential equations for the parameter estimation step. The proposed procedure was found from numerical examples to slightly outperform neural network benchmarks. Moreover, the obtained algebraic expressions for the rate equations facilitate the model interpretation and enable the direct application of optimization algorithms.
引用
收藏
页数:13
相关论文
共 74 条
  • [1] [Anonymous], 2021, arXiv, DOI DOI 10.1088/1361-6552/AC12A9
  • [2] [Anonymous], 2023, DataModeler
  • [3] Bishop C.M., 2006, Pattern Recognition and Machine Learning
  • [4] Deterministic global flowsheet optimization: Between equation-oriented and sequential-modular methods
    Bongartz, Dominik
    Mitsos, Alexander
    [J]. AICHE JOURNAL, 2019, 65 (03) : 1022 - 1034
  • [5] Incremental identification of kinetic models for homogeneous reaction systems
    Brendel, Marc
    Bonvin, Dominique
    Marquardt, Wolfgang
    [J]. CHEMICAL ENGINEERING SCIENCE, 2006, 61 (16) : 5404 - 5420
  • [6] Discovering governing equations from data by sparse identification of nonlinear dynamical systems
    Brunton, Steven L.
    Proctor, Joshua L.
    Kutz, J. Nathan
    [J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2016, 113 (15) : 3932 - 3937
  • [7] Evolutionary algorithms approach to the solution of mixed integer non-linear programming problems
    Costa, L
    Oliveira, P
    [J]. COMPUTERS & CHEMICAL ENGINEERING, 2001, 25 (2-3) : 257 - 266
  • [8] A global MINLP approach to symbolic regression
    Cozad, Alison
    Sahinidis, Nikolaos V.
    [J]. MATHEMATICAL PROGRAMMING, 2018, 170 (01) : 97 - 119
  • [9] Cranmer M., 2020, Adv. Neural Inf. Process Syst, P1
  • [10] Cranmer Miles, 2020, Zenodo