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Authors:Ralf Hannemann-Tamás: AVT, RWTH Aachen, Germany/MTA SZTAKI, Budapest, Hungary
Jana Tillack: IBG-1, Forschungszentrum Jülich, Germany/JARA - High-Performance Computing
Moritz Schmitz: AVT, RWTH Aachen, Germany
Michael Förster: STCE, RWTH Aachen, Germany
Jutta Wyes: AVT, RWTH Aachen, Germany
Katharina Nöh: IBG-1, Forschungszentrum Jülich, Germany/JARA - High-Performance Computing
Eric von Lieres: IBG-1, Forschungszentrum Jülich, Germany//JARA - High-Performance Computing
Uwe Naumann: STCE, RWTH Aachen, Germany
Wolfgang Wiechert: IBG-1, Forschungszentrum Jülich, Germany/JARA - High-Performance Computing
Wolfgang Marquardt: AVT, RWTH Aachen, Germany
Publication title:First- and second-order parameter sensitivities of a metabolically and isotopically non-stationary biochemical network model
Conference:Proceedings of the 9th International MODELICA Conference; September 3-5; 2012; Munich; Germany
Publication type: Abstract and Fulltext
Issue:076
Article No.:065
Abstract:The Jülich-Aachen Dynamic optimization Environment (JADE) is employed to compute first- and second-order parameter sensitivities of a metabolically and isotopically non-stationary biochemical network model. Based on a Modelica representation of the model; code generation; algorithmic differentiation and first- and second-order adjoint sensitivity analysis are employed to compute the gradient and the Hessian of a parameter estimation objective function. In particular; we use composite adjoints; an extension of the classical adjoint sensitivity analysis; and a numerical integrator based a modification of second-order discrete adjoints of the extrapolated linearly-implicit Euler method. Therewith; the 116-by-116-Hessian of the objective function with respect to 116 model parameters can be computed for computational costs equivalent to only less than 18 objective function evaluations; while the computation of the same Hessian by means of the cheapest finite-difference formula would require 6845 objective function evaluations.
Language:English
Keywords:biochemical network model; parameter sensitivities; automatic differentiation
Year:2012
No. of pages:8
Pages:641-648
ISBN:978-91-7519-826-2
Series:Linköping Electronic Conference Proceedings
ISSN (print):1650-3686
ISSN (online):1650-3740
File:http://www.ep.liu.se/ecp/076/065/ecp12076065.pdf
Available:2012-11-19
Publisher:Linköping University Electronic Press; Linköpings universitet

REFERENCE TO THIS PAGE
Ralf Hannemann-Tamás, Jana Tillack, Moritz Schmitz, Michael Förster, Jutta Wyes, Katharina Nöh, Eric von Lieres, Uwe Naumann, Wolfgang Wiechert, Wolfgang Marquardt (2012). First- and second-order parameter sensitivities of a metabolically and isotopically non-stationary biochemical network model, Proceedings of the 9th International MODELICA Conference; September 3-5; 2012; Munich; Germany http://dx.doi.org/10.3384/ecp12076641 (accessed 9/30/2014)