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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

We consider how to generate chemical reaction networks (CRNs) from functional specifications. We propose a two-stage approach that combines synthesis by satisfiability modulo theories and Markov chain Monte Carlo based optimisation. First,…

Emerging Technologies · Computer Science 2015-08-19 Neil Dalchau , Niall Murphy , Rasmus Petersen , Boyan Yordanov

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. The original problem…

Dynamical Systems · Mathematics 2011-07-05 Gabor Szederkenyi , Katalin M. Hangos , Zsolt Tuza

Convolutional neural networks (CNNs) are widely used for image recognition and text analysis, and have been suggested for application on one-dimensional data as a way to reduce the need for pre-processing steps. Pre-processing is an…

Machine Learning · Computer Science 2020-05-18 Ine L. Jernelv , Dag Roar Hjelme , Yuji Matsuura , Astrid Aksnes

Chemical reaction networks (CRNs) are foundational models for describing complex biochemical processes. We study noncompetitive CRNs, a class of networks whose static states are rate-independent, and that can implement ReLU neural networks.…

Molecular Networks · Quantitative Biology 2025-12-22 Louis Faul , Xavier Richard , Mary Betrisey , Christian Mazza

Chemical reaction networks, or CRNs, are known to stably compute semilinear Boolean-valued predicates and functions, provided that all reactions are irreversible. However, this property does not hold for wet-lab implementations, as all…

Computational Complexity · Computer Science 2026-04-17 Ravi Kini , David Doty

Synthetic biology is a rapidly emerging research area, with expected wide-ranging impact in biology, nanofabrication, and medicine. A key technical challenge lies in embedding computation in molecular contexts where electronic…

Emerging Technologies · Computer Science 2019-06-06 Marko Vasic , David Soloveichik , Sarfraz Khurshid

Chemical reaction networks (CRNs) provide a convenient language for modelling a broad variety of biological systems. These models are commonly studied with respect to the time series they generate in deterministic or stochastic simulations.…

Molecular Networks · Quantitative Biology 2019-07-11 Ozan Kahramanoğulları

Cognitive radio networks (CRNs) are networks of nodes equipped with cognitive radios that can optimize performance by adapting to network conditions. While cognitive radio networks (CRN) are envisioned as intelligent networks, relatively…

Networking and Internet Architecture · Computer Science 2015-11-06 Junaid Qadir

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…

Materials Science · Physics 2021-05-06 April M. Miksch , Tobias Morawietz , Johannes Kästner , Alexander Urban , Nongnuch Artrith

This paired article aims to develop an automated and programmable biochemical fully connected neural network (BFCNN) with solid theoretical support. In Part I, a concrete design for BFCNN is presented, along with the validation of the…

Dynamical Systems · Mathematics 2024-01-17 Yuzhen Fan , Xiaoyu Zhang , Chuanhou Gao , Denis Dochain

The field of machine learning has taken a dramatic twist in recent times, with the rise of the Artificial Neural Network (ANN). These biologically inspired computational models are able to far exceed the performance of previous forms of…

Neural and Evolutionary Computing · Computer Science 2015-12-03 Keiron O'Shea , Ryan Nash

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

We present here a combination of two networks, Recurrent Neural Networks (RNN) and Temporarily Convolutional Neural Networks (TCN) in de novo reaction generation using the novel Reaction Smiles-like representation of reactions (CGRSmiles)…

Machine Learning · Computer Science 2023-11-03 Andrei Buin , Hung Yi Chiang , S. Andrew Gadsden , Faraz A. Alderson

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

Although Recurrent Neural Network (RNN) has been a powerful tool for modeling sequential data, its performance is inadequate when processing sequences with multiple patterns. In this paper, we address this challenge by introducing a novel…

Machine Learning · Computer Science 2019-02-28 Kui Zhao , Yuechuan Li , Chi Zhang , Cheng Yang , Huan Xu

This paper presents an implementation of multilayer feed forward neural networks (NN) to optimize CMOS analog circuits. For modeling and design recently neural network computational modules have got acceptance as an unorthodox and useful…

Neural and Evolutionary Computing · Computer Science 2012-12-13 Mriganka Chakraborty

The emergence of artificial intelligence has profoundly impacted computational chemistry, particularly through machine-learned potentials (MLPs), which offer a balance of accuracy and efficiency in calculating atomic energies and forces to…

Chemical Physics · Physics 2024-12-17 Rolf David , Miguel de la Puente , Axel Gomez , Olaia Anton , Guillaume Stirnemann , Damien Laage

In this work we present an efficient and practically implementable approach for the application of reinforcement learning (RL)-based control in chemical process systems. This is an area that has yet to widely adopt RL-based control largely…

Systems and Control · Electrical Eng. & Systems 2026-05-21 Austin Braniff , Yuhe Tian

Artificial neural networks (ANNs) based machine learning models and especially deep learning models have been widely applied in computer vision, signal processing, wireless communications, and many other domains, where complex numbers occur…

Machine Learning · Statistics 2021-02-01 Joshua Bassey , Lijun Qian , Xianfang Li