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Accurate and reliable estimation of kinetic parameters for environmental engineering applications: A global, multi objective, Bayesian optimization approach.

ABSTRACT: Accurate and reliable predictions of bacterial growth and metabolism from unstructured kinetic models are critical to the proper operation and design of engineered biological treatment and remediation systems. As such, parameter estimation has progressed into a routine challenge in the field of Environmental Engineering. Among the main issues identified with parameter estimation, the model-data calibration approach is a crucial, yet an often overlooked and difficult optimization problem. Here, a novel and rigorous global, multi objective, and fully Bayesian optimization approach that overcomes challenges associated with multi-variate, sparse and noisy data, as well as highly non-linear model structures commonly encountered in Environmental Engineering practice is presented. This optimization approach allows an improved definition and targeting of the compromise solution space for all multivariate problems, allowing efficient convergence, and a Bayesian component to thoroughly explore parameter and model prediction uncertainty. This global optimization approach outperformed, in terms of parameter accuracy and precision, standard, local non-linear regression routines and overcomes issues associated with premature convergence and addresses overfitting of different variables in the calibration process. •A sequential single, multi-objective, and Bayesian optimization workflow was developed to accurately and reliably estimate unstructured kinetic model parameters.•The global, single objective approach defines the global optimum (the best compromise solution) and "extreme" parameter solutions for each variable, while the global, multi-objective approach confirms the "best" compromise solution space for the Bayesian search to target and convergence is assessed using the single objective results.•The Approximate Bayesian Computational approach fully explores parameter and model prediction uncertainty targeting the compromise solution space previously identified.

SUBMITTER: Manheim DC

PROVIDER: S-EPMC6582191 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature

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Accurate and reliable estimation of kinetic parameters for environmental engineering applications: A global, multi objective, Bayesian optimization approach.

Manheim Derek C DC Detwiler Russell L RL

MethodsX 20190607

Accurate and reliable predictions of bacterial growth and metabolism from unstructured kinetic models are critical to the proper operation and design of engineered biological treatment and remediation systems. As such, parameter estimation has progressed into a routine challenge in the field of Environmental Engineering. Among the main issues identified with parameter estimation, the model-data calibration approach is a crucial, yet an often overlooked and difficult optimization problem. Here, a ...[more]

PMID: 31245280

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Project description:Computational models of cardiac electrophysiology provided insights into arrhythmogenesis and paved the way toward tailored therapies in the last years. To fully leverage in silico models in future research, these models need to be adapted to reflect pathologies, genetic alterations, or pharmacological effects, however. A common approach is to leave the structure of established models unaltered and estimate the values of a set of parameters. Today's high-throughput patch clamp data acquisition methods require robust, unsupervised algorithms that estimate parameters both accurately and reliably. In this work, two classes of optimization approaches are evaluated: gradient-based trust-region-reflective and derivative-free particle swarm algorithms. Using synthetic input data and different ion current formulations from the Courtemanche et al. electrophysiological model of human atrial myocytes, we show that neither of the two schemes alone succeeds to meet all requirements. Sequential combination of the two algorithms did improve the performance to some extent but not satisfactorily. Thus, we propose a novel hybrid approach coupling the two algorithms in each iteration. This hybrid approach yielded very accurate estimates with minimal dependency on the initial guess using synthetic input data for which a ground truth parameter set exists. When applied to measured data, the hybrid approach yielded the best fit, again with minimal variation. Using the proposed algorithm, a single run is sufficient to estimate the parameters. The degree of superiority over the other investigated algorithms in terms of accuracy and robustness depended on the type of current. In contrast to the non-hybrid approaches, the proposed method proved to be optimal for data of arbitrary signal to noise ratio. The hybrid algorithm proposed in this work provides an important tool to integrate experimental data into computational models both accurately and robustly allowing to assess the often non-intuitive consequences of ion channel-level changes on higher levels of integration.

Dataset Information

Accurate and reliable estimation of kinetic parameters for environmental engineering applications: A global, multi objective, Bayesian optimization approach.

Publications

Accurate and reliable estimation of kinetic parameters for environmental engineering applications: A global, multi objective, Bayesian optimization approach.

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