Reconstructing species-based dynamics from reduced stochastic rule-based models

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2012
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Feret, Jerome
Koeppl, Heinz
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Proceedings of the 2012 Winter Simulation Conference (WSC 2012). Piscataway, NJ: IEEE, 2012, 225. ISSN 0891-7736. ISBN 978-1-4673-4779-2. Available under: doi: 10.1109/WSC.2012.6465241
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Many bio-molecular reactions inside the cell are characterized by complex-formation and mutual modification of a few constituent molecules that give rise to a combinatorial number of reachable complexes or species. For such cases rule-based models (or site-graph-rewrite rules), offer a compact model description, by enumerating only the necessary context of interacting molecules. Such a model specification induces symmetries in the underlying Markov chain, which we have recently exploited for model reduction, based on a backward Markovian bisimulation. Interestingly, the method showed a theoretical possibility of reconstructing the high-dimensional species-based dynamics from the aggregate state. In this paper, we present a procedure for reconstructing the high-dimensional species-based dynamics from the aggregate state, and we provide an algorithm for computing such de-aggregation functions explicitly. The algorithm involves counting the automorphisms of a connected site-graph, and has a quadratic time complexity in the number of molecules which constitute the site-graphs of interest. We provide illustrating case studies.

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2012 Winter Simulation Conference : WSC 2012, 9. Dez. 2012 - 12. Dez. 2012, Berlin, Germany
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ISO 690PETROV, Tatjana, Jerome FERET, Heinz KOEPPL, 2012. Reconstructing species-based dynamics from reduced stochastic rule-based models. 2012 Winter Simulation Conference : WSC 2012. Berlin, Germany, 9. Dez. 2012 - 12. Dez. 2012. In: Proceedings of the 2012 Winter Simulation Conference (WSC 2012). Piscataway, NJ: IEEE, 2012, 225. ISSN 0891-7736. ISBN 978-1-4673-4779-2. Available under: doi: 10.1109/WSC.2012.6465241
BibTex
@inproceedings{Petrov2012-12Recon-42189,
  year={2012},
  doi={10.1109/WSC.2012.6465241},
  title={Reconstructing species-based dynamics from reduced stochastic rule-based models},
  isbn={978-1-4673-4779-2},
  issn={0891-7736},
  publisher={IEEE},
  address={Piscataway, NJ},
  booktitle={Proceedings of the 2012 Winter Simulation Conference (WSC 2012)},
  author={Petrov, Tatjana and Feret, Jerome and Koeppl, Heinz},
  note={Article Number: 225}
}
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