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Biological regulatory networks depend upon chemical interactions to process information. Engineering such molecular computing systems is a major challenge for synthetic biology and related fields. The chemical reaction network (CRN) model…

Emerging Technologies · Computer Science 2020-09-23 Cameron Chalk , Niels Kornerup , Wyatt Reeves , David Soloveichik

A chemical reaction network (CRN) is composed of reactions that can be seen as interactions among entities called species, which exist within the system. Endowed with kinetics, CRN has a corresponding set of ordinary differential equations…

Dynamical Systems · Mathematics 2021-04-20 Bryan S. Hernandez , Ralph John L. De la Cruz

Step Chemical Reaction Networks (step CRNs) are an augmentation of the Chemical Reaction Network (CRN) model where additional species may be introduced to the system in a sequence of ``steps.'' We study step CRN systems using a weak subset…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-05-03 Rachel Anderson , Bin Fu , Aiden Massie , Gourab Mukhopadhyay , Adrian Salinas , Robert Schweller , Evan Tomai , Tim Wylie

The Turing completeness of continuous Chemical Reaction Networks (CRNs) states that any computable real function can be computed by a continuous CRN on a finite set of molecular species, possibly restricted to elementary reactions, i.e.…

Quantitative Methods · Quantitative Biology 2023-10-24 Mathieu Hemery , François Fages

Chemical Reaction Neural Networks (CRNNs) have emerged as an interpretable machine learning framework for discovering reaction kinetics directly from data, while strictly adhering to the Arrhenius and mass action laws. However, standard…

Chemical Physics · Physics 2026-05-15 Benjamin C. Koenig , Sili Deng

The nonlinearities found in molecular networks usually prevent mathematical analysis of network behaviour, which has largely been studied by numerical simulation. This can lead to difficult problems of parameter determination. However,…

Molecular Networks · Quantitative Biology 2012-07-17 R. L. Karp , M. Pérez Millán , T. Dasgupta , A. Dickenstein , J. Gunawardena

We propose a unified framework that allows for the full mechanistic reconstruction of chemical reaction networks (CRNs) from concentration data. The framework utilizes an integral formulation of the differential equations governing the…

Numerical Analysis · Mathematics 2026-02-13 Abraham Reyes-Velazquez , Stefan Güttel , Igor Larrosa , Jonas Latz

Dynamical systems in biology are complex, and one often does not have comprehensive knowledge about the interactions involved. Chemical reaction network (CRN) inference aims to identify, from observing species concentrations over time, the…

Methodology · Statistics 2026-04-15 Yong See Foo , Adriana Zanca , Jennifer A. Flegg , Ivo Siekmann

We introduce a new model of \emph{step} Chemical Reaction Networks (step CRNs), motivated by the step-wise addition of materials in standard lab procedures. Step CRNs have ordered reactants that transform into products via reaction rules…

We explore the range of probabilistic behaviours that can be engineered with Chemical Reaction Networks (CRNs). We show that at steady state CRNs are able to "program" any distribution with finite support in $\mathbb{N}^m$, with $m \geq 1$.…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-04-25 Luca Cardelli , Marta Kwiatkowska , Luca Laurenti

The popularity of molecular computation has given rise to several models of abstraction, one of the more recent ones being Chemical Reaction Networks (CRNs). These are equivalent to other popular computational models, such as Vector…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-02-28 Robert M. Alaniz , Bin Fu , Timothy Gomez , Elise Grizzell , Andrew Rodriguez , Marco Rodriguez , Robert Schweller , Tim Wylie

An algorithm is given in this paper for the computation of dynamically equivalent weakly reversible realizations with the maximal number of reactions, for chemical reaction networks (CRNs) with mass action kinetics.

Dynamical Systems · Mathematics 2015-03-19 Gabor Szederkenyi , Katalin M. Hangos , Zsolt Tuza

Chemical systems are interpreted through the species they contain and the reactions they may undergo, i.e., their chemical reaction network (CRN). In spite of their central importance to chemistry, the structure of CRNs continues to be…

Statistical Mechanics · Physics 2025-06-17 Alex Blokhuis , Martijn van Kuppeveld , Daan van de Weem , Robert Pollice

Key processes in biological and chemical systems are described by networks of chemical reactions. From molecular biology to biotechnology applications, computational models of reaction networks are used extensively to elucidate their…

Quantitative Methods · Quantitative Biology 2019-02-18 Pavel Loskot , Komlan Atitey , Lyudmila Mihaylova

The Chemical Reaction Network (CRN) is a well-studied model that describes the interaction of molecules in well-mixed solutions. In 2014, Qian and Winfree [22] proposed the abstract surface chemical reaction network model (sCRN), which…

Computational Complexity · Computer Science 2024-06-14 Yi-Xuan Lee , Ho-Lin Chen

Artificial neural networks (NNs) can be implemented using chemical reaction networks (CRNs), where the concentrations of species act as inputs and outputs. In such biochemical computing, noise-robust computing is crucial due to the…

Molecular Networks · Quantitative Biology 2024-10-17 Sunghwa Kang , Jinsu Kim

This paper is concerned with programming adaptive linear neural networks (ALNNs) using chemical reaction networks (CRNs) equipped with mass-action kinetics. Through individually programming the forward propagation and the backpropagation of…

Dynamical Systems · Mathematics 2022-04-14 Yuzhen Fan , Xiaoyu Zhang , Chuanhou Gao

It is useful to have complete lists of nonisomorphic chemical reaction networks (CRNs) of a given size, with or without various restrictions. One may, for example, be interested in exploring how often certain dynamical behaviours occur in…

Molecular Networks · Quantitative Biology 2017-06-01 Murad Banaji

We present a data-driven verification approach that determines whether or not a given chemical reaction network (CRN) satisfies a given property, expressed as a formula in a modal logic. Our approach consists of three phases, integrating…

Computational Engineering, Finance, and Science · Computer Science 2020-04-24 Gareth W. Molyneux , Viraj B. Wijesuriya , Alessandro Abate

The dynamics of a chemical reaction network (CRN) is often modelled under the assumption of mass action kinetics by a system of ordinary differential equations (ODEs) with polynomial right-hand sides that describe the time evolution of…

Dynamical Systems · Mathematics 2023-01-05 Radek Erban , Hye-Won Kang