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Analyzing synthesis pathways for target molecules in a chemical reaction network annotated with information on the kinetics of individual reactions is an area of active study. This work presents a computational methodology for searching for…

Computational Engineering, Finance, and Science · Computer Science 2026-03-31 Adittya Pal , Rolf Fagerberg , Jakob Lykke Andersen , Peter Dittrich , Daniel Merkle

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

After collecting data from observations or experiments, the next step is to build an appropriate mathematical or stochastic model to describe the data so that further studies can be done with the help of the models. In this article, the…

Data Analysis, Statistics and Probability · Physics 2023-07-19 A. M. Mathai , H. J. Haubold

This paper presents a new stochastic finite element method for computing structural stochastic responses. The method provides a new expansion of stochastic response and decouples the stochastic response into a combination of a series of…

Numerical Analysis · Mathematics 2021-04-28 Zhibao Zheng

Detailed dynamical systems' models used in the life sciences may include hundreds of state variables and many input parameters, often with physical meaning. Therefore, efficient and unique input parameter identification, from experimental…

Quantitative Methods · Quantitative Biology 2023-06-29 Harry Saxton , Xu Xu , Ian Halliday , Torsten Schenkel

Discrete-state, continuous-time Markov models are becoming commonplace in the modelling of biochemical processes. The mathematical formulations that such models lead to are opaque, and, due to their complexity, are often considered…

Quantitative Methods · Quantitative Biology 2017-10-31 Christopher Lester

Stochastic Chemical Reaction Networks are continuous time Markov chain models that describe the time evolution of the molecular counts of species interacting stochastically via discrete reactions. Such models are ubiquitous in systems and…

Quantitative Methods · Quantitative Biology 2024-02-01 Theodore W. Grunberg , Domitilla Del Vecchio

Polynomial dynamical systems are widely used to model and study real phenomena. In biochemistry, they are the preferred choice for modelling the concentration of chemical species in reaction networks with mass-action kinetics. These systems…

Algebraic Geometry · Mathematics 2014-12-30 Elisenda Feliu

The EM-algorithm is a general procedure to get maximum likelihood estimates if part of the observations on the variables of a network are missing. In this paper a stochastic version of the algorithm is adapted to probabilistic neural…

Artificial Intelligence · Computer Science 2013-03-26 Gerhard Paass

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

We present a Bayesian methodology for infinite as well as finite dimensional parameter identification for partial differential equation models. The Bayesian framework provides a rigorous mathematical framework for incorporating prior…

Quantitative Methods · Quantitative Biology 2016-05-17 Eduard Campillo-Funollet , Chandrasekhar Venkataraman , Anotida Madzvamuse

Reaction-diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or…

Computational Physics · Physics 2016-03-02 Fabian Spill , Pilar Guerrero , Tomas Alarcon , Philip K. Maini , Helen Byrne

We develop a data-driven method to learn chemical reaction networks from trajectory data. Modeling the reaction system as a continuous-time Markov chain and assuming the system is fully observed, our method learns the propensity functions…

Optimization and Control · Mathematics 2019-11-25 Wei Zhang , Stefan Klus , Tim Conrad , Christof Schütte

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

Populations of heterogeneous cells play an important role in many biological systems. In this paper we consider systems where each cell can be modelled by an ordinary differential equation. To account for heterogeneity, parameter values are…

Quantitative Methods · Quantitative Biology 2009-09-27 Steffen Waldherr , Jan Hasenauer , Frank Allgöwer

Living cells encode and transmit information in the temporal dynamics of biochemical components. Gaining a detailed understanding of the input-output relationship in biological systems therefore requires quantitative measures that capture…

Molecular Networks · Quantitative Biology 2019-04-04 Lorenzo Duso , Christoph Zechner

We address the problem of parameter estimation in models of systems biology from noisy observations. The models we consider are characterized by simultaneous deterministic nonlinear differential equations whose parameters are either taken…

Machine Learning · Statistics 2017-05-01 Xin Liu , Mahesan Niranjan

Compartmental models, especially the Susceptible-Infected-Removed (SIR) model, have long been used to understand the behaviour of various diseases. Allowing parameters, such as the transmission rate, to be time-dependent functions makes it…

Methodology · Statistics 2024-09-27 Son Luu , Edward Susko , Lam Si Tung Ho

Parameter identification is crucial in virtual engineering processes, yet determining appropriate system excitations for identifying specific parameters remains challenging. In practice, extensive experimental programs often fail to…

Optimization and Control · Mathematics 2026-05-07 Kevin Schmidt , Nicola Henkelmann , Christoph Mark , Johannes von Keler

With the advance of efficient analytical methods for sensitivity analysis ofprobabilistic networks, the interest in the sensitivities revealed by real-life networks is rekindled. As the amount of data resulting from a sensitivity analysis…

Artificial Intelligence · Computer Science 2013-01-14 Linda C. van der Gaag , Silja Renooij
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