A numerical compass for experiment design in chemical kinetics and molecular property estimation

Abstract Kinetic process models are widely applied in science and engineering, including atmospheric, physiological and technical chemistry, reactor design, or process optimization. These models rely on numerous kinetic parameters such as reaction rate, diffusion or partitioning coefficients. Determ...

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Bibliographic Details
Published in:Journal of Cheminformatics
Main Authors: Matteo Krüger, Ashmi Mishra, Peter Spichtinger, Ulrich Pöschl, Thomas Berkemeier
Format: Article
Language:English
Published: BMC 2024-03-01
Subjects:
Chemical kinetics
QSAR
Design of experiments (DOE)
Global optimization
Inverse problem
Ensemble methods
Online Access:https://doi.org/10.1186/s13321-024-00825-0

Internet

https://doi.org/10.1186/s13321-024-00825-0

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