Results 11 to 20 of about 617,908 (340)
Modeling Chemical Reaction Networks Using Neural Ordinary Differential Equations [PDF]
Journal of Chemical Information and ModelingIn chemical reaction network theory, ordinary differential equations are used to model the temporal change of chemical species concentration. As the functional form of these ordinary differential equations systems is derived from an empirical model of the reaction network, it may be incomplete.
Anna C. M. Thöni +4 more
europepmc +5 more sources
Autonomous learning of generative models with chemical reaction network ensembles [PDF]
Journal of The Royal Society InterfaceCan a micron-sized sack of interacting molecules autonomously learn an internal model of a complex and fluctuating environment? We draw insights from control theory, machine learning theory, chemical reaction network theory and statistical physics to develop a general architecture whereby a broad class of chemical systems can autonomously learn complex
William Poole +2 more
europepmc +4 more sources
Scaling limits of spatial compartment models for chemical reaction networks [PDF]
The Annals of Applied Probability, 2015 We study the effects of fast spatial movement of molecules on the dynamics of chemical species in a spatially heterogeneous chemical reaction network using a compartment model. The reaction networks we consider are either single- or multi-scale.
Pfaffelhuber, Peter, Popovic, Lea
semanticscholar +7 more sources
Basal State Calibration of a Chemical Reaction Network Model for Autophagy
International Journal of Molecular SciencesThe modulation of autophagy plays a dual role in tumor cells, with the potential to both promote and suppress tumor proliferation. In order to gain a deeper understanding of the nature of autophagy, we have developed a chemical reaction kinetic model of autophagy and apoptosis based on the mass action kinetic models that have been previously described ...
Bence Hajdú, Orsolya Kapuy, Tibor Nagy
semanticscholar +4 more sources
Uncertainty quantification for quantum chemical models of complex reaction networks
Faraday Discussions, 2016 For the quantitative understanding of complex chemical reaction mechanisms, it is, in general, necessary to accurately determine the corresponding free energy surface and to solve the resulting continuous-time reaction rate equations for a continuous state space.
Jonny Proppe +3 more
semanticscholar +7 more sources
Uncoupled analysis of stochastic reaction networks in fluctuating environments. [PDF]
PLoS Computational Biology, 2014 The dynamics of stochastic reaction networks within cells are inevitably modulated by factors considered extrinsic to the network such as, for instance, the fluctuations in ribosome copy numbers for a gene regulatory network. While several recent studies
Christoph Zechner, Heinz Koeppl
doaj +13 more sources
A global optimization method for model selection in chemical reactions networks [PDF]
Computers & Chemical Engineering, 2016 Model inference is a challenging problem in the analysis of chemical reactions networks. In order to empirically test which, out of a catalogue of proposed kinetic models, is governing a network of chemical reactions, the user can compare the empirical data obtained in one experiment against the theoretical values suggested by the models
Rafael Blanquero +3 more
openalex +4 more sources
Journal of Cheminformatics, 2023 In recent years, it has been seen that artificial intelligence (AI) starts to bring revolutionary changes to chemical synthesis. However, the lack of suitable ways of representing chemical reactions and the scarceness of reaction data has limited the ...
Baiqing Li +8 more
doaj +2 more sources
Parameter estimation for models of chemical reaction networks from experimental data of reaction rates [PDF]
International Journal of Control, 2021 For the purpose of precise mathematical modelling of chemical reaction networks, useful techniques for estimating their parameters from experimental data are necessary. In this manuscript, we propose a new parameter estimation method for enzymatic chemical reaction networks from time-series experimental data of reaction rates. The main idea is based on
M. D. Gasparyan +2 more
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A Graph-Theoretical Approach for the Analysis and Model Reduction of Complex-Balanced Chemical Reaction Networks [PDF]
Journal of Mathematical Chemistry, 2012 23 ...
Shodhan Rao +2 more
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