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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 |
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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 5/23/2013) |
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Ph.D., Lic. Theses
