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2019 | OriginalPaper | Buchkapitel

Estimation of Kinetic Reaction Constants: Exploiting Reboot Strategies to Improve PSO’s Performance

verfasst von : Simone Spolaor, Andrea Tangherloni, Leonardo Rundo, Paolo Cazzaniga, Marco S. Nobile

Erschienen in: Computational Intelligence Methods for Bioinformatics and Biostatistics

Verlag: Springer International Publishing

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Abstract

The simulation and analysis of mathematical models of biological systems require a complete knowledge of the reaction kinetic constants. Unfortunately, these values are often difficult to measure, but they can be inferred from experimental data in a process known as Parameter Estimation (PE). In this work, we tackle the PE problem using Particle Swarm Optimization (PSO) coupled with three different reboot strategies, which aim to reinitialize particle positions to avoid local optima. In particular, we highlight the better performance of PSO coupled with the reboot strategies with respect to standard PSO. Finally, since the PE requires a huge number of simulations at each iteration of PSO, we exploit cupSODA, a GPU-powered deterministic simulator, which performs all simulations and fitness evaluations in parallel.

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Literatur
1.
Zurück zum Zitat Aldridge, B.B., Burke, J.M., Lauffenburger, D.A., Sorger, P.K.: Physicochemical modelling of cell signalling pathways. Nat. Cell Biol. 8, 1195–1203 (2006)CrossRef Aldridge, B.B., Burke, J.M., Lauffenburger, D.A., Sorger, P.K.: Physicochemical modelling of cell signalling pathways. Nat. Cell Biol. 8, 1195–1203 (2006)CrossRef
2.
Zurück zum Zitat Besozzi, D., Cazzaniga, P., Mauri, G., Pescini, D., Vanneschi, L.: A comparison of genetic algorithms and particle swarm optimization for parameter estimation in stochastic biochemical systems. In: Pizzuti, C., Ritchie, M.D., Giacobini, M. (eds.) EvoBIO 2009. LNCS, vol. 5483, pp. 116–127. Springer, Heidelberg (2009). https://doi.org/10.1007/978-3-642-01184-9_11CrossRef Besozzi, D., Cazzaniga, P., Mauri, G., Pescini, D., Vanneschi, L.: A comparison of genetic algorithms and particle swarm optimization for parameter estimation in stochastic biochemical systems. In: Pizzuti, C., Ritchie, M.D., Giacobini, M. (eds.) EvoBIO 2009. LNCS, vol. 5483, pp. 116–127. Springer, Heidelberg (2009). https://​doi.​org/​10.​1007/​978-3-642-01184-9_​11CrossRef
3.
Zurück zum Zitat Cazzaniga, P., Nobile, M.S., Besozzi, D.: The impact of particles initialization in PSO: parameter estimation as a case in point. In: Proceedings of IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB), pp. 1–8 (2015) Cazzaniga, P., Nobile, M.S., Besozzi, D.: The impact of particles initialization in PSO: parameter estimation as a case in point. In: Proceedings of IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB), pp. 1–8 (2015)
4.
Zurück zum Zitat Chou, I.C., Voit, E.O.: Recent developments in parameter estimation and structure identification of biochemical and genomic systems. Math. Biosci. 219(2), 57–83 (2009)MathSciNetCrossRef Chou, I.C., Voit, E.O.: Recent developments in parameter estimation and structure identification of biochemical and genomic systems. Math. Biosci. 219(2), 57–83 (2009)MathSciNetCrossRef
5.
Zurück zum Zitat Da Ros, S., et al.: A comparison among stochastic optimization algorithms for parameter estimation of biochemical kinetic models. Appl. Soft Comput. 13(5), 2205–2214 (2013)CrossRef Da Ros, S., et al.: A comparison among stochastic optimization algorithms for parameter estimation of biochemical kinetic models. Appl. Soft Comput. 13(5), 2205–2214 (2013)CrossRef
6.
Zurück zum Zitat De Oca, M.A.M., Stutzle, T., Birattari, M., Dorigo, M.: Frankenstein’s PSO: a composite particle swarm optimization algorithm. IEEE Trans. Evol. Comput. 13(5), 1120–1132 (2009)CrossRef De Oca, M.A.M., Stutzle, T., Birattari, M., Dorigo, M.: Frankenstein’s PSO: a composite particle swarm optimization algorithm. IEEE Trans. Evol. Comput. 13(5), 1120–1132 (2009)CrossRef
7.
Zurück zum Zitat Dräger, A., Kronfeld, M., Ziller, M.J., Supper, J., Planatscher, H., Magnus, J.B.: Modeling metabolic networks in C. glutamicum: a comparison of rate laws in combination with various parameter optimization strategies. BMC Syst. Biol. 3(5) (2009) Dräger, A., Kronfeld, M., Ziller, M.J., Supper, J., Planatscher, H., Magnus, J.B.: Modeling metabolic networks in C. glutamicum: a comparison of rate laws in combination with various parameter optimization strategies. BMC Syst. Biol. 3(5) (2009)
8.
Zurück zum Zitat García-Nieto, J., Alba, E.: Restart particle swarm optimization with velocity modulation: a scalability test. Soft Comput. 15(11), 2221–2232 (2011)CrossRef García-Nieto, J., Alba, E.: Restart particle swarm optimization with velocity modulation: a scalability test. Soft Comput. 15(11), 2221–2232 (2011)CrossRef
9.
Zurück zum Zitat Harris, L.A., et al.: GPU-powered model analysis with PySB/cupSODA. Bioinformatics 33(21), 3492–3494 (2017). (btx420)CrossRef Harris, L.A., et al.: GPU-powered model analysis with PySB/cupSODA. Bioinformatics 33(21), 3492–3494 (2017). (btx420)CrossRef
10.
Zurück zum Zitat Limpert, E., Stahel, W.A., Abbt, M.: Log-normal distributions across the sciences: keys and clues. BioScience 51(5), 341–352 (2001)CrossRef Limpert, E., Stahel, W.A., Abbt, M.: Log-normal distributions across the sciences: keys and clues. BioScience 51(5), 341–352 (2001)CrossRef
11.
Zurück zum Zitat Mendes, P., Kell, D.: Non-linear optimization of biochemical pathways: applications to metabolic engineering and parameter estimation. Bioinformatics (Oxford, England) 14(10), 869–883 (1998)CrossRef Mendes, P., Kell, D.: Non-linear optimization of biochemical pathways: applications to metabolic engineering and parameter estimation. Bioinformatics (Oxford, England) 14(10), 869–883 (1998)CrossRef
12.
Zurück zum Zitat Moles, C.G., Mendes, P., Banga, J.R.: Parameter estimation in biochemical pathways: a comparison of global optimization methods. Genome Res. 13(11), 2467–2474 (2003)CrossRef Moles, C.G., Mendes, P., Banga, J.R.: Parameter estimation in biochemical pathways: a comparison of global optimization methods. Genome Res. 13(11), 2467–2474 (2003)CrossRef
13.
Zurück zum Zitat Nobile, M.S., Besozzi, D., Cazzaniga, P., Mauri, G.: GPU-accelerated simulations of mass-action kinetics models with cupSODA. J. Supercomput. 69(1), 17–24 (2014)CrossRef Nobile, M.S., Besozzi, D., Cazzaniga, P., Mauri, G.: GPU-accelerated simulations of mass-action kinetics models with cupSODA. J. Supercomput. 69(1), 17–24 (2014)CrossRef
14.
Zurück zum Zitat Nobile, M.S., Besozzi, D., Cazzaniga, P., Mauri, G., Pescini, D.: A GPU-based multi-swarm PSO method for parameter estimation in stochastic biological systems exploiting discrete-time target series. In: Giacobini, M., Vanneschi, L., Bush, W.S. (eds.) EvoBIO 2012. LNCS, vol. 7246, pp. 74–85. Springer, Heidelberg (2012). https://doi.org/10.1007/978-3-642-29066-4_7CrossRef Nobile, M.S., Besozzi, D., Cazzaniga, P., Mauri, G., Pescini, D.: A GPU-based multi-swarm PSO method for parameter estimation in stochastic biological systems exploiting discrete-time target series. In: Giacobini, M., Vanneschi, L., Bush, W.S. (eds.) EvoBIO 2012. LNCS, vol. 7246, pp. 74–85. Springer, Heidelberg (2012). https://​doi.​org/​10.​1007/​978-3-642-29066-4_​7CrossRef
15.
Zurück zum Zitat Nobile, M.S., Cazzaniga, P., Besozzi, D., Pescini, D., Mauri, G.: cuTauLeaping: a GPU-powered tau-leaping stochastic simulator for massive parallel analyses of biological systems. PLoS ONE 9(3), e91963 (2014)CrossRef Nobile, M.S., Cazzaniga, P., Besozzi, D., Pescini, D., Mauri, G.: cuTauLeaping: a GPU-powered tau-leaping stochastic simulator for massive parallel analyses of biological systems. PLoS ONE 9(3), e91963 (2014)CrossRef
16.
Zurück zum Zitat Nvidia: CUDA C Best Practices Guide (2012) Nvidia: CUDA C Best Practices Guide (2012)
17.
Zurück zum Zitat Nvidia: Nvidia CUDA C Programming Guide 7.5 (2015) Nvidia: Nvidia CUDA C Programming Guide 7.5 (2015)
18.
Zurück zum Zitat Orellana, A., Minetti, G.F.: A modified binary-PSO for continuous optimization. In: XV Congreso Argentino de Ciencias de la Computación (2009) Orellana, A., Minetti, G.F.: A modified binary-PSO for continuous optimization. In: XV Congreso Argentino de Ciencias de la Computación (2009)
19.
Zurück zum Zitat Petre, I., et al.: A simple mass-action model for the eukaryotic heat shock response and its mathematical validation. Nat. Comput. 10(1), 595–612 (2011)MathSciNetCrossRef Petre, I., et al.: A simple mass-action model for the eukaryotic heat shock response and its mathematical validation. Nat. Comput. 10(1), 595–612 (2011)MathSciNetCrossRef
20.
Zurück zum Zitat Petzold, L.R.: Automatic selection of methods for solving stiff and nonstiff systems of ordinary differential equations. SIAM J. Sci. Stat. Comput. 4, 136–148 (1983)MathSciNetCrossRef Petzold, L.R.: Automatic selection of methods for solving stiff and nonstiff systems of ordinary differential equations. SIAM J. Sci. Stat. Comput. 4, 136–148 (1983)MathSciNetCrossRef
21.
Zurück zum Zitat Szallasi, Z., Stelling, J., Periwal, V.: System Modeling in Cellular Biology: From Concepts to Nuts and Bolts. The MIT Press, Boston (2006)CrossRef Szallasi, Z., Stelling, J., Periwal, V.: System Modeling in Cellular Biology: From Concepts to Nuts and Bolts. The MIT Press, Boston (2006)CrossRef
22.
Zurück zum Zitat Trelea, I.C.: The particle swarm optimization algorithm: convergence analysis and parameter selection. Inf. Process. Lett. 85(6), 317–325 (2003)MathSciNetCrossRef Trelea, I.C.: The particle swarm optimization algorithm: convergence analysis and parameter selection. Inf. Process. Lett. 85(6), 317–325 (2003)MathSciNetCrossRef
23.
Zurück zum Zitat Vitorino, L., Ribeiro, S., Bastos-Filho, C.J.: A mechanism based on artificial bee colony to generate diversity in particle swarm optimization. Neurocomputing 148, 39–45 (2015)CrossRef Vitorino, L., Ribeiro, S., Bastos-Filho, C.J.: A mechanism based on artificial bee colony to generate diversity in particle swarm optimization. Neurocomputing 148, 39–45 (2015)CrossRef
24.
Zurück zum Zitat Wolkenhauer, O., Ullah, M., Kolch, W., Kwang-Hyun, C.: Modeling and simulation of intracellular dynamics: choosing an appropriate framework. IEEE Trans. Nanobiosci. 3(3), 200–207 (2004)CrossRef Wolkenhauer, O., Ullah, M., Kolch, W., Kwang-Hyun, C.: Modeling and simulation of intracellular dynamics: choosing an appropriate framework. IEEE Trans. Nanobiosci. 3(3), 200–207 (2004)CrossRef
Metadaten
Titel
Estimation of Kinetic Reaction Constants: Exploiting Reboot Strategies to Improve PSO’s Performance
verfasst von
Simone Spolaor
Andrea Tangherloni
Leonardo Rundo
Paolo Cazzaniga
Marco S. Nobile
Copyright-Jahr
2019
DOI
https://doi.org/10.1007/978-3-030-14160-8_10