Journal
COMPUTERS & CHEMICAL ENGINEERING
Volume 125, Issue -, Pages 54-70Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.compchemeng.2019.03.010
Keywords
Design of experiments; Model discrimination; Jensen-Renyi divergence; Gaussian processes; Open-source software
Funding
- European Union [675251]
- EPSRC Research Fellowship [EP/P016871/1]
- EPSRC [EP/P016871/1] Funding Source: UKRI
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Model discrimination identifies a mathematical model that usefully explains and predicts a given system's behaviour. Researchers will often have several models, i.e. hypotheses, about an underlying system mechanism, but insufficient experimental data to discriminate between the models, i.e. discard inaccurate models. Given rival mathematical models and an initial experimental data set, optimal design of experiments suggests maximally informative experimental observations that maximise a design criterion weighted by prediction uncertainty. The model uncertainty requires gradients, which may not be readily available for black-box models. This paper (i) proposes a new design criterion using the Jensen-Renyi divergence, and (ii) develops a novel method replacing black-box models with Gaussian process surrogates. Using the surrogates, we marginalise out the model parameters with approximate inference. Results show these contributions working well for both classical and new test instances. We also (iii) introduce and discuss GPdoemd, the open-source implementation of the Gaussian process surrogate method. (C) 2019 Elsevier Ltd. All rights reserved.
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