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SciML / Catalyst.jl

Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.
https://docs.sciml.ai/Catalyst/stable/
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Optimizing complex balance #871

Open vyudu opened 1 month ago

vyudu commented 1 month ago

Some performance/scalability improvements for the complex balance check:

  1. Implementing a more efficient way to generate the spanning trees in a graph
  2. Computing the tree weights one-by-one to reduce the space overhead
  3. Is there a more efficient way to check that $D^T \text{ Ln } \rho$ is in the image of $S$?
vyudu commented 1 month ago

Also, need to add a test checking conditional complex balance, i.e. a reaction network that is complex balance for some set of rate parameters but not for a different set.