Results 11 to 20 of about 13,754,171 (302)

Modeling and Simulating Chemical Reactions [PDF]

SIAM Review, 2008
The author presents basic concepts in modelling, using the example of coupled chemical reactions. Four points are examplified: the necessity of modeling assumptions, the need of a multiscale analysis in order to cope with very different characteristic times of the system, a good understanding of deterministic versus probabilistic source of the models ...
Higham, Desmond J.
core   +12 more sources

AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry [PDF]

Journal of Cheminformatics
This paper presents AutoTemplate, an innovative data preprocessing protocol, addressing the crucial need for high-quality chemical reaction datasets in the realm of machine learning applications in organic chemistry.
Lung-Yi Chen, Yi-Pei Li
doaj   +2 more sources

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
core   +4 more sources

Machine Learning Models Capable of Chemical Deduction for Identifying Reaction Products [PDF]

, 2023
Deductive solution strategies are required in prediction scenarios that are under determined, when contradictory information is available, or more generally wherever one-to-many non-functional mappings occur.
Qiyuan, Zhao, Tianfan, Jin, Brett Matthew, Savoie, Andrew B, Schofield   +3 more
core   +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

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
core   +1 more source

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

A millifluidic calorimeter with InfraRed thermography for the measurement of chemical reaction enthalpy and kinetics [PDF]

, 2008
The aim of this work is to present an infrared calorimeter for the measurement of the kinetics and the enthalpy of high exothermic chemical reactions. The main idea is to use a millifluidic chip where the channel acts as a chemical reactor.
PRADERE, Christophe, TOUTAIN, Jean, HANY, Cindy, BATSALE, Jean-Christophe   +3 more
core   +1 more source

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

Is EC class predictable from reaction mechanism? [PDF]

, 2012
We thank the Scottish Universities Life Sciences Alliance (SULSA) and the Scottish Overseas Research Student Awards Scheme of the Scottish Funding Council (SFC) for financial support.Background: We investigate the relationships between the EC (Enzyme ...
John BO Mitchell, Neetika Nath, Nath Neetika, Mitchell John BO, Nath, Neetika, Mitchell, John B. O.   +5 more
core   +1 more source