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Enhance implementation of EGC algorithm #114

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cb-Hades opened this issue Feb 23, 2024 Discussed in #113 · 0 comments
Open

Enhance implementation of EGC algorithm #114

cb-Hades opened this issue Feb 23, 2024 Discussed in #113 · 0 comments
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enhancement New feature or request refactoring changes in the code functionality

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@cb-Hades
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cb-Hades commented Feb 23, 2024

Solve energy generating cycles in a model automatically.

Currently implemented solver:

  • GreedyEGCsolver: greedy algorithm, that is based on solving EGCs by using a modifications on ONE reaction to solve (at least) one of the existing cycle

Further ideas:

  • LP or DP programming to find all/more complex solutions
    • the paper of Fritzemeier et al. introduced a modified version of the GlobalFit algorithmn in R, but is no longer available there
    • however, the original GlobalFit can still be found on nixpkg here
  • ask group of Müller-Hannemann
  • while less important, maybe implement a check to check for futile cycles as well
  • based on the concept of Bayesian-Gaussian network approach:
    • will be heuristic + highly probable to end in local minima
    • potentially able to solve EGCs connected to more than one modification in the network
    • params like
      • tries: oft often it should be started (from a different starting point)
      • max_variation: maximum of allowed manipulation before abort (to improve runtime/ make sure model is not broken) -> Question: amount-based or score-based?
      • network: the input GEM
      • additionally, growth should be taken into consideration (yes/no or threshold?)
      • maybe add the option to set a seed to allow for reproducible results if needed?
  • The following thesis https://digitalcommons.unl.edu/embargotheses/310/ (look maybe for paper?) also covers the topic on how to deal with thermodynamic infeasible cycles - can this be included in refineGEMs/useful for our approach?

Discussed in #113

Originally posted by GwennyGit February 22, 2024
Possible ideas can be found in the following Wikipedia definitions:

@cb-Hades cb-Hades added enhancement New feature or request refactoring changes in the code functionality labels Feb 23, 2024
cb-Hades added a commit that referenced this issue Feb 23, 2024
cb-Hades added a commit that referenced this issue Feb 29, 2024
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Labels
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