12–17 Jul 2026
University of Graz
Europe/Vienna timezone

Automatic initial estimates of reaction rate coefficients

MS112-05
17 Jul 2026, 10:40
20m
11.03 - HS (University of Graz)

11.03 - HS

University of Graz

130
Minisymposium Talk Systems Biology and Biochemical Networks Reaction networks: Mathematical structures and concrete biochemical systems

Speaker

János Tóth (Eötvös Loránd University Budapest)

Description

Fitting functions to data with nonlinear parameter dependence is challenging, particularly for differential equations common in chemical kinetics, due to the need for good initial estimates. We propose a method to automatically generate robust initial estimates for mass-action kinetic ODEs (where the right-hand side is linear in parameters). Illustrative examples show these estimates often yield highly accurate final fits.

Bibliography

Gustavo, M. F., u. a. „Kinetic Modeling of a Consecutive Enzyme-Catalyzed Enantioselective Reaction in Supercritical Media“. ACS Omega, Bd. 5, Nr. 41, 2020, S. 26795–806, https://doi.org/10.1021/acsomega.0c02405.

Halász, G., u. a. „Energy-optimal operation conditions of a tunnel kiln“. Computers and Chemical Engineering, Bd. 12, Nr. 2/3, 1988, S. 183–87.

Nagy, T., u. a. „Automatic kinetic model generation and selection based on concentration versus time curves“. International Journal of Chemical Kinetics, Bd. 52, Nr. 2, 2020, S. 109–23.

Author

János Tóth (Eötvös Loránd University Budapest)

Co-authors

Tamás Ladics Tibor Nagy

Presentation materials

There are no materials yet.