Abstract

The central task in modeling complex dynamical systems is parameter estimation. This task involves numerous evaluations of a computationally expensive objective function. Surrogate-based optimization introduces a computationally efficient predictive model that approximates the value of the objective function. The standard approach involves learning a surrogate from training examples that correspond to past evaluations of the objective function. Current surrogate-based optimization methods use static, predefined substitution strategies that decide when to use the surrogate and when the true objective. We introduce a meta-model framework where the substitution strategy is dynamically adapted to the solution space of the given optimization problem. The meta model encapsulates the objective function, the surrogate model and the model of the substitution strategy, as well as components for learning them. The framework can be seamlessly coupled with an arbitrary optimization algorithm without any modification: it replaces the objective function and autonomously decides how to evaluate a given candidate solution. We test the utility of the framework on three tasks of estimating parameters of real-world models of dynamical systems. The results show that the meta model significantly improves the efficiency of optimization, reducing the total number of evaluations of the objective function up to an average of 77%.

Highlights

  • Estimating the values of parameters of mathematical models of dynamical systems is often formulated as an optimization task with a computationally expensive objective function [1]

  • By learning the substitution strategy, instead of using a predefined one, the meta model is capable of solving complex numerical optimization problems while significantly reducing the number of evaluations of the true objective function

  • The most successful among them are evaluated on a second series of experiments on three tasks of estimating the parameters of three real-world models of dynamical systems from the domain of systems biology

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Summary

INTRODUCTION

Estimating the values of parameters of mathematical models of dynamical systems is often formulated as an optimization task with a computationally expensive objective function [1]. Ž. Lukšič et al.: Meta-Model Framework for Surrogate-Based Parameter Estimation in Dynamical Systems predictions and the corresponding confidences for selecting the candidate solution that will be evaluated with the true objective function. The key component of the approaches applicable in this context is the substitution strategy that, for a given candidate solution, decides whether to evaluate it with the surrogate function or the true objective function [3]. We design a meta-model framework for surrogate-based optimization with a substitution strategy that dynamically adapts to the space of evaluated candidate solutions. It includes two learning components: a component for learning a surrogate model of the true objective function and a component for learning a model of the substitution strategy. We provide a summary of our conclusions and outline directions for further research

NUMERICAL OPTIMIZATION AND PARAMETER ESTIMATION
RESULTS
META-MODEL TUNING AND SELECTION
RELATED WORK
CONCLUSIONS
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