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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?
Solve energy generating cycles in a model automatically.
Currently implemented solver:
Further ideas:
Discussed in #113
Originally posted by GwennyGit February 22, 2024
Possible ideas can be found in the following Wikipedia definitions:
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