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Add hybrid modeling with neural-network-based binding models#501

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jbreue16 wants to merge 51 commits intomasterfrom
feature/ML_binding
Open

Add hybrid modeling with neural-network-based binding models#501
jbreue16 wants to merge 51 commits intomasterfrom
feature/ML_binding

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@jbreue16
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@jbreue16 jbreue16 commented Oct 23, 2025

This PR introduces hybrid models to CADET-Core, allowing the binding model to be replaced or approximated by a pre-trained neural network.

Todo

  • get rid of src/mkl stuff and use Eigen3 instead for matrix vector operations
  • rebase code
    • resolve conflicts
    • add changes to generalized unit operations ColumnModel1D.cpp, ColumnModel2D.cpp
    • squash commits, are there meaningful separate commits?
  • add documentation
  • add more cadet-core tests?
  • add simple python code example to cadet-verification, where a NN is trained and plugged in
  • Give some h5 file references to be incorporated into cadet-verification by @jbreue16 , preferably settings used in publications

jazib-hassan-juelich and others added 30 commits May 5, 2021 10:29
…nd then perform the fitting process within CADET
…nd then perform the fitting process within CADET
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@schmoelder
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schmoelder commented Oct 24, 2025

Unfortunately, rebasing was not possible without additional work. Amongst other issues, the PR includes changes to the unit operation models and it's not quite clear yet as to why. I see the following options:

  • Investigate what other changes have been made in this PR. Maybe we're lucky and we figure it out quickly, but it could also be tedious
  • Start from scratch, using this PR merely as inspiration

Any preference @lieres?

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lieres commented Oct 24, 2025

@jazib-hassan-juelich, please have a look and comment.

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4 participants