Data-driven, variational model reduction of high-dimensional reaction networks

Markos A. Katsoulakis, Pedro Vilanova

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


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.

Original languageEnglish (US)
Article number108997
JournalJournal of Computational Physics
StatePublished - Jan 15 2020
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Numerical Analysis
  • Modeling and Simulation
  • Physics and Astronomy (miscellaneous)
  • General Physics and Astronomy
  • Computer Science Applications
  • Computational Mathematics
  • Applied Mathematics


  • Markov processes
  • Model reduction
  • Pathwise Fisher information matrix
  • Reaction Networks
  • Scientific Machine Learning
  • Variational Inference


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