Data-driven, variational model reduction of high-dimensional reaction networks
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Publication:2222683
DOI10.1016/J.JCP.2019.108997zbMATH Open1453.62637arXiv1807.05319OpenAlexW2977538538WikidataQ127179845 ScholiaQ127179845MaRDI QIDQ2222683FDOQ2222683
Authors: Markos Katsoulakis, Pedro Vilanova 
Publication date: 27 January 2021
Published in: Journal of Computational Physics (Search for Journal in Brave)
Abstract: In this work we present new scalable, information theory-based variational methods for the efficient model reduction of high-dimensional deterministic and stochastic reaction networks. The proposed methodology combines, (a) information theoretic tools for sensitivity analysis that allow us to identify the proper coarse variables of the reaction network, with (b) variational approximate inference methods for training a best-fit reduced model. This approach takes advantage of both physicochemical modeling and data-based approaches and allows to construct optimal parameterized reduced dynamics in the number of variables, reactions and parameters, while controlling the information loss due to the reduction. We demonstrate the effectiveness of our model reduction method on several complex, high-dimensional chemical reaction networks arising in biochemistry.
Full work available at URL: https://arxiv.org/abs/1807.05319
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variational inferenceMarkov processesmodel reductionreaction networksscientific machine learningpathwise Fisher information matrix
Time series, auto-correlation, regression, etc. in statistics (GARCH) (62M10) Learning and adaptive systems in artificial intelligence (68T05) Time series analysis of dynamical systems (37M10) Stochastic ordinary differential equations (aspects of stochastic analysis) (60H10) Classical flows, reactions, etc. in chemistry (92E20)
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