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In this paper, we consider the problem of model order reduction of stochastic biochemical networks. In particular, we reduce the order of (the number of equations in) the Linear Noise Approximation of the Chemical Master Equation, which is…

Optimization and Control · Mathematics 2014-03-25 Aivar Sootla , James Anderson

Stochastic models for chemical reaction networks have become very popular in recent years. For such models, the estimation of parameter sensitivities is an important and challenging problem. Sensitivity values help in analyzing the network,…

Probability · Mathematics 2013-10-08 Ankit Gupta , Mustafa Khammash

A stochastic model for a chemical reaction network is embedded in a one-parameter family of models with species numbers and rate constants scaled by powers of the parameter. A systematic approach is developed for determining appropriate…

Probability · Mathematics 2010-11-09 Hye-Won Kang , Thomas G. Kurtz

Biochemical networks are used in computational biology, to model the static and dynamical details of systems involved in cell signaling, metabolism, and regulation of gene expression. Parametric and structural uncertainty, as well as…

Molecular Networks · Quantitative Biology 2014-10-15 Ovidiu Radulescu , Alexander N. Gorban , Andrei Zinovyev , Vincent Noel

We consider stochastic descriptions of chemical reaction networks in which there are both fast and slow reactions, and for which the time scales are widely separated. We develop a computational algorithm that produces the generator of the…

Dynamical Systems · Mathematics 2015-12-11 Xingye Kan , Chang Hyeong Lee , Hans G. Othmer

Stochastic reaction networks are mathematical models with a wide range of applications in biochemistry, ecology, and epidemiology, and are often complex to analyze. Except for some special cases, it is generally difficult to predict how the…

Probability · Mathematics 2026-04-02 Daniele Cappelletti , Giulio Cuniberti , Paola Siri

We discuss a method of approximate model reduction for networks of biochemical reactions. This method can be applied to networks with polynomial or rational reaction rates and whose parameters are given by their orders of magnitude. In…

Molecular Networks · Quantitative Biology 2015-05-27 Ovidiu Radulescu , Sergei Vakulenko , Dima Grigoriev

This paper addresses the problem of model reduction for dynamical system models that describe biochemical reaction networks. Inherent in such models are properties such as stability, positivity and network structure. Ideally these…

Optimization and Control · Mathematics 2014-03-17 Aivar Sootla , James Anderson

Biochemical reaction systems may be viewed as discrete event processes characterized by a number of states and state transitions. These systems may be modeled as state transition systems with transitions representing individual reaction…

Chemical Physics · Physics 2017-08-23 Scott M. Bugenhagen , Daniel A. Beard

The complexity of mathematical models in biology has rendered model reduction an essential tool in the quantitative biologist's toolkit. For stochastic reaction networks described using the Chemical Master Equation, commonly used methods…

Quantitative Methods · Quantitative Biology 2023-03-29 K. Öcal , G. Sanguinetti , R. Grima

Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…

Chemical Physics · Physics 2026-05-19 Michael N. Sakano , Alejandro Strachan

It is increasingly realized that taking stochastic effects into account is important in order to study biological cells. However, the corresponding mathematical formulation, the chemical master equation (CME), suffers from the curse of…

Numerical Analysis · Mathematics 2023-09-18 Lukas Einkemmer , Julian Mangott , Martina Prugger

Reaction-diffusion models are widely used to study spatially-extended chemical reaction systems. In order to understand how the dynamics of a reaction-diffusion model are affected by changes in its input parameters, efficient methods for…

Quantitative Methods · Quantitative Biology 2017-03-08 Christopher Lester , Christian A. Yates , Ruth E. Baker

The Chemical Master Equation (CME) is well known to provide the highest resolution models of a biochemical reaction network. Unfortunately, even simulating the CME can be a challenging task. For this reason more simple approximations to the…

Optimization and Control · Mathematics 2015-10-21 Aivar Sootla , James Anderson

Reduced order models are computationally inexpensive approximations that capture the important dynamical characteristics of large, high-fidelity computer models of physical systems. This paper applies machine learning techniques to improve…

Machine Learning · Computer Science 2015-11-11 Azam Moosavi , Razvan Stefanescu , Adrian Sandu

Stochastic simulation is a widely used method for estimating quantities in models of chemical reaction networks where uncertainty plays a crucial role. However, reducing the statistical uncertainty of the corresponding estimators requires…

Quantitative Methods · Quantitative Biology 2019-06-13 Michael Backenköhler , Luca Bortolussi , Verena Wolf

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…

Numerical Analysis · Mathematics 2019-10-10 Markos A. Katsoulakis , Pedro Vilanova

We consider a Markov process in continuous time with a finite number of discrete states. The time-dependent probabilities of being in any state of the Markov chain are governed by a set of ordinary differential equations, whose dimension…

Optimization and Control · Mathematics 2014-10-31 Fernando Lopez-Caamal , Tatiana T. Marquez-Lago

Stochastic fluctuations of molecule numbers are ubiquitous in biological systems. Important examples include gene expression and enzymatic processes in living cells. Such systems are typically modelled as chemical reaction networks whose…

Quantitative Methods · Quantitative Biology 2017-01-13 David Schnoerr , Guido Sanguinetti , Ramon Grima

Sensitivity analysis is routinely performed on simplified surrogate models as the cost of such analysis on the original model may be prohibitive. Little is known in general about the induced bias on the sensitivity results. Within the…

Numerical Analysis · Mathematics 2020-03-18 Michael Merritt , Alen Alexanderian , Pierre A. Gremaud
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