Results 11 to 20 of about 470,770 (313)

Modeling and simulating chemical reactions [PDF]

SIAM Review, 2008
Many students are familiar with the idea of modeling chemical reactions in terms of ordinary differential equations. However, these deterministic reaction rate equations are really a certain large-scale limit of a sequence of finer-scale probabilistic ...
Higham, Desmond J., Higham, D.J.
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Nets with Mana: A Framework for Chemical Reaction Modelling [PDF]

, 2021
We use categorical methods to define a new flavor of Petri nets where transitions can only fire a limited number of times, specified by a quantity that we call mana. We do so with chemistry in mind, looking at ways of modelling the behavior of chemical reactions that depend on enzymes to work.
Fabrizio Romano Genovese, Fosco Loregiàn, Daniele Palombi   +2 more
openaire   +2 more sources

Fuelling the Digital Chemistry Revolution with Language Models

CHIMIA, 2023
The RXN for Chemistry project, initiated by IBM Research Europe – Zurich in 2017, aimed to develop a series of digital assets using machine learning techniques to promote the use of data-driven methodologies in synthetic organic chemistry.
Antonio Cardinale, Alessandro Castrogiovanni, Theophile Gaudin, Joppe Geluykens, Teodoro Laino, Matteo Manica, Daniel Probst, Philippe Schwaller, Aleksandros Sobczyk, Alessandra Toniato, Alain C. Vaucher, Heiko Wolf, Federico Zipoli   +12 more
doaj   +1 more source

Chemical master versus chemical langevin for first-order reaction networks [PDF]

, 2008
Markov jump processes are widely used to model interacting species in circumstances where discreteness and stochasticity are relevant. Such models have been particularly successful in computational cell biology, and in this case, the interactions are ...
Higham, Desmond J., Khanin, Raya
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Indistinguishability and identifiability of kinetic models for the MurC reaction in peptidoglycan biosynthesis [PDF]

, 2009
An important question in Systems Biology is the design of experiments that enable discrimination between two (or more) competing chemical pathway models or biological mechanisms.
Roper, D., D. Bearup, Chappell, M.J., Evans, N.D., N.D. Evans, Evans, Neil D., Hattersley, J.G., Bugg, T., M.J. Chappell, Dowson, Christopher G., D. Roper, Pérez-Velázquez, J., J.G. Hattersley, T. Bugg, Chappell, M. J. (Michael J.), Bearup, Daniel, Bearup, Daniel James, Dowson, C., Hattersley, John G., J. Pérez-Velázquez, Perez-Velazque, J., Roper, David I., Bugg, Tim, C. Dowson   +23 more
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Linear stability analysis of chemical mechanism, Listanalchem: A tool for the search of spontaneous mirror symmetry breaking

MethodsX, 2023
Homochirality, the phenomenon by which one of two virtually identical (non-superimposable mirror images) compounds is favored over the other in the chemistry of life, has been regarded as a requisite for the emergence of all living things on earth ...
Elkin Cruz, Andrés Montoya, Jesús Ágreda   +2 more
doaj   +1 more source

Rigorous Multicomponent Reactive Separations Modelling : Complete Consideration of Reaction-Diffusion Phenomena [PDF]

, 2010
This paper gives the first step of the development of a rigorous multicomponent reactive separation model. Such a model is highly essential to further the optimization of acid gases removal plants (CO2 capture, gas treating, etc.) in terms of size and ...
Ahmadi, Aras, Alix, P., Laloue, N., A. Ahmadi, Laloue, Nicolas, Meyer, Michel, M. Meyer, Alix, Pascal, P. Alix, Prevost, Michel, Ahmadi, A., Prevost M., Ahmadi A., Rouzineau D., M. Prevost, Laloue N., Rouzineau, David, N. Laloue, Alix P., D. Rouzineau, Meyer M.   +20 more
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Liquid-liquid extraction with and without a chemical reaction [PDF]

, 2011
The extraction of mercaptans with alkaline solution is accompanied by a second- order instantaneous reaction. As explained in Section 2.2, in this case, the mass transfer coefficients can be calculated as for the physical extraction, since the mass ...
Claudia Irina Koncsag, Alina Barbulescu, Koncsag, Claudia I., Barbulescu, Alina, Claudia Irina   +4 more
core   +1 more source

Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction

, 2022
The estimation of chemical reaction properties such as activation energies, rates, or yields is a central topic of computational chemistry. In contrast to molecular properties, where machine learning approaches such as graph convolutional neural networks
Green, William H., Green Jr, William H, Heid, Esther   +2 more
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Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias

Nature Communications, 2021
Machine learning algorithms offer new possibilities for automating reaction procedures. The present paper investigates automated reaction’s prediction with Molecular Transformer, the state-of-the-art model for reaction prediction, proposing a new ...
Dávid Péter Kovács, William McCorkindale, Alpha A. Lee   +2 more
doaj   +1 more source