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This paper presents a proof-of-concept method for classifying chemical compounds directly from NMR data without doing structure elucidation. This can help to reduce time in finding good structure candidates, as in most cases matching must…

Stochastic evolution of Chemical Reactions Networks (CRNs) over time is usually analysed through solving the Chemical Master Equation (CME) or performing extensive simulations. Analysing stochasticity is often needed, particularly when some…

Logic in Computer Science · Computer Science 2015-09-11 Luca Laurenti , Luca Cardelli , Marta Kwiatkowska

The behavior of some stochastic chemical reaction networks is largely unaffected by slight inaccuracies in reaction rates. We formalize the robustness of state probabilities to reaction rate deviations, and describe a formal connection…

Computational Complexity · Computer Science 2009-01-28 David Soloveichik

We show that if a chemical reaction network (CRN) admits nondegenerate (resp., linearly stable) oscillation, and we add new reversible reactions involving new species to this CRN, then the new CRN so created also admits nondegenerate…

Dynamical Systems · Mathematics 2021-06-14 Murad Banaji

Chemical reaction networks (CRNs) exhibit complex dynamics governed by their underlying network structure. In this paper, we propose a novel approach to study the dynamics of CRNs by representing them on species graphs (S-graphs). By…

Molecular Networks · Quantitative Biology 2024-04-24 Keisuke Sugie , Dimitri Loutchko , Tetsuya J. Kobayashi

This paper studies the (discrete) \emph{chemical reaction network (CRN)} computational model that emerged in the last two decades as an abstraction for molecular programming. The correctness of CRN protocols is typically established under…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-07-04 Anne Condon , Yuval Emek , Noga Harlev

In a reaction network, the concentration of a species with the property of dynamic absolute concentration robustness (dynamic ACR) converges to the same value independent of the overall initial values. This property endows a biochemical…

Dynamical Systems · Mathematics 2023-09-26 Badal Joshi , Gheorghe Craciun

We propose a direct optimization framework for learning reduced and sparse chemical reaction networks (CRNs) from time-series trajectory data. In contrast to widely used indirect methods-such as those based on sparse identification of…

Molecular Networks · Quantitative Biology 2025-08-27 Maurice Filo , Mustafa Khammash

We investigate a broad family of non weakly reversible stochastically modeled reaction networks (CRN), by looking at their steady-state distributions. Most known results on stationary distributions assume weak reversibility and zero…

Probability · Mathematics 2023-02-20 Linard Hoessly , Christian Mazza

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

Predicting stochastic cellular dynamics as emerging from the mechanistic models of molecular interactions is a long-standing challenge in systems biology: low-level chemical reaction network (CRN) models give raise to a highly-dimensional…

Molecular Networks · Quantitative Biology 2020-02-06 Tatjana Petrov , Denis Repin

Estimating rate coefficients from complex chemical reactions is essential for advancing detailed chemistry. However, the stiffness inherent in real-world atmospheric chemistry systems poses severe challenges, leading to training instability…

Machine Learning · Computer Science 2025-09-01 Wenqing Peng , Zhi-Song Liu , Michael Boy

MC networks are envisioned to enable synthetic information exchange between nanoscale biological entities. For many algorithm proposals in the MC research field, the question of implementation at nanoscales and in biological environments…

Emerging Technologies · Computer Science 2026-03-13 Alexander Wietfeld , Oguz Turgut , Eneritz Somoza Rodríguez , Wolfgang Kellerer

Recently, the use of mathematical methods and computer science applications have got significant response among biochemists and biologists to modeling the biological systems. The computational and mathematical methods have enormous…

Formal Languages and Automata Theory · Computer Science 2020-07-14 Amandeep Singh Bhatia , Shenggen Zheng

Robustness is an observable property for which a chemical reaction network (CRN) can maintain its functionalities despite the influence of different perturbations. In general, to verify whether a network is robust, it is necessary to…

Formal Languages and Automata Theory · Computer Science 2021-04-29 Lucia Nasti , Roberta Gori , Paolo Milazzo

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

Reaction networks (RNs) comprise a set $X$ of species and a set $\mathscr{R}$ of reactions $Y\to Y'$, each converting a multiset of educts $Y\subseteq X$ into a multiset $Y'\subseteq X$ of products. RNs are equivalent to directed…

Molecular Networks · Quantitative Biology 2022-01-06 Stefan Müller , Christoph Flamm , Peter F. Stadler

Principles of feedback control have been shown to naturally arise in biological systems and successfully applied to build synthetic circuits. In this work we consider Biochemical Reaction Networks (CRNs) as a paradigm for modelling…

Systems and Control · Computer Science 2019-03-26 Max Whitby , Luca Cardelli , Marta Kwiatkowska , Luca Laurenti , Mirco Tribastone , Max Tschaikowski

We classify the functions $f:\mathbb{N}^2 \rightarrow \mathbb{N}$ which are stably computable by output-oblivious Stochastic Chemical Reaction Networks (CRNs), i.e., systems of reactions in which output species are never reactants. While it…

Computational Complexity · Computer Science 2022-08-31 Ben Chugg , Anne Condon , Hooman Hashemi

Neural Cellular Automata (NCA) represent a powerful framework for modeling biological self-organization, extending classical rule-based systems with trainable, differentiable (or evolvable) update rules that capture the adaptive…

Artificial Intelligence · Computer Science 2025-09-16 Benedikt Hartl , Michael Levin , Léo Pio-Lopez