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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

In biochemical systems some of the chemical species are present with only small numbers of molecules. In this situation discrete and stochastic simulation approaches are more relevant than continuous and deterministic ones. The fundamental…

Computational Engineering, Finance, and Science · Computer Science 2013-03-18 Tae-Hyuk Ahn , Adrian Sandu , Xiaoying Han

Simulation of stochastic spatially-extended systems is a challenging problem. The fundamental quantities in these models are individual entities such as molecules, cells, or animals, which move and react in a random manner. In big systems,…

Quantitative Methods · Quantitative Biology 2024-09-24 Tomás Alarcón , Natalia Briñas-Pascual , Juan Calvo , Pilar Guerrero , Daria Stepanova

Interacting particle methods are increasingly used to sample from complex and high-dimensional distributions. These stochastic particle integration techniques can be interpreted as an universal acceptance-rejection sequential particle…

Computational Finance · Quantitative Finance 2012-10-30 P. Del Moral , G. W. Peters , Ch. Vergé

In this paper, we propose an optimization-based sparse learning approach to identify the set of most influential reactions in a chemical reaction network. This reduced set of reactions is then employed to construct a reduced chemical…

Optimization and Control · Mathematics 2017-12-14 Farshad Harirchi , Omar A. Khalil , Sijia Liu , Paolo Elvati , Angela Violi , Alfred O. Hero

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

Analysis of large continuous-time stochastic systems is a computationally intensive task. In this work we focus on population models arising from chemical reaction networks (CRNs), which play a fundamental role in analysis and design of…

Systems and Control · Computer Science 2019-05-27 Milan Češka , Jan Křetínský

Many cellular behaviors are regulated by gene regulation networks, kinetics of which is one of the main subjects in the study of systems biology. Because of the low number molecules in these reacting systems, stochastic effects are…

Quantitative Methods · Quantitative Biology 2011-04-26 Jinzhi Lei

This article addresses reaction networks in which spatial and stochastic effects are of crucial importance. For such systems, particle-based models allow us to describe all microscopic details with high accuracy. However, they suffer from…

A new algorithm, "HiER-leap", is derived which improves on the computational properties of the ER-leap algorithm for exact accelerated simulation of stochastic chemical kinetics. Unlike ER-leap, HiER-leap utilizes a hierarchical or…

Molecular Networks · Quantitative Biology 2012-12-18 David Orendorff , Eric Mjolsness

Chemical kinetic mechanisms can be represented by sets of elementary reactions that are easily translated into mathematical terms using physicochemical relationships. The schematic representation of reactions captures the interactions…

Optimization and Control · Mathematics 2019-02-12 Farshad Harirchi , Doohyun Kim , Omar A. Khalil , Sijia Liu , Paolo Elvati , Angela Violi , Alfred O. Hero

In this work, we consider the problem of estimating summary statistics to characterise biochemical reaction networks of interest. Such networks are often described using the framework of the Chemical Master Equation (CME). For…

Quantitative Methods · Quantitative Biology 2018-11-27 Christopher Lester , Christian A. Yates , Ruth E. Baker

Stochastic modelling provides an indispensable tool for understanding how random events at the molecular level influence cellular functions. In practice, the common challenge is to calibrate a large number of model parameters against the…

Molecular Networks · Quantitative Biology 2015-03-17 Shuohao Liao , Tomas Vejchodsky , Radek Erban

We present a novel method for identifying a biochemical reaction network based on multiple sets of estimated reaction rates in the corresponding reaction rate equations arriving from various (possibly different) experiments. The current…

Applications · Statistics 2008-10-06 Gheorghe Craciun , Casian Pantea , Grzegorz A. Rempala

We consider the problem of efficiently simulating stochastic models of chemical kinetics. The Gillespie Stochastic Simulation algorithm (SSA) is often used to simulate these models, however, in many scenarios of interest, the computational…

Molecular Networks · Quantitative Biology 2024-07-10 Thomas Trigo Trindade , Konstantinos C. Zygalakis

Recent advances in random-walk particle-tracking have enabled direct simulation of mixing and reactions on particles by allowing the particles to interact with each other using a multi-point mass transfer scheme. The mass transfer scheme…

Computational Physics · Physics 2019-04-22 Nicholas B. Engdahl , Michael J. Schmidt , David A. Benson

This paper presents a computational solution to determine if a chemical reaction network endowed with power-law kinetics (PLK system) has the capacity for multistationarity, i.e., whether there exist positive rate constants such that the…

Dynamical Systems · Mathematics 2020-02-19 Bryan S. Hernandez , Eduardo R. Mendoza , Aurelio A. de los Reyes

In biology, stochastic branching processes with a two-stage, hierarchical structure arise in the study of population dynamics, gene expression, and phylogenetic inference. These models have been commonly analyzed using generating functions,…

Molecular Networks · Quantitative Biology 2023-02-13 Ximo Pechuan-Jorge , Raymond S. Puzio , Cameron Smith

In biophysics, the search for analytical solutions of stochastic models of cellular processes is often a challenging task. In recent work on models of gene expression, it was shown that a mapping based on partitioning of Poisson arrivals…

Biological Physics · Physics 2018-05-09 Hugo Tschirhart , Thierry Platini

The model of chemical reaction networks is among the oldest and most widely studied and used in natural science. The model describes reactions among abstract chemical species, for instance $A + B \to C$, which indicates that if a molecule…

Data Structures and Algorithms · Computer Science 2026-02-16 Joshua Petrack , David Doty