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Shallow ensembles #275

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Shallow ensembles #275

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M-R-Schaefer
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WIP just for the visibility / ease of feedback.

M-R-Schaefer and others added 16 commits May 4, 2024 10:07
@M-R-Schaefer
correct ordering of labels and predictions
9cd4f6c
@M-R-Schaefer
added crps and nll loss functions
b0d6c9a
@M-R-Schaefer
added shallow ens to config
084d2af
@M-R-Schaefer
added possibility for shallow ens in readout
8e1b4d0
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added preliminary shallow ens class
359f037
@M-R-Schaefer
added shallow ens to builder
705f109
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fixed tests
1520ff5
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removed debug print statements
48dc3ed
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correctly pass n_shallow ens in builder
df7bee5
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remove debug print statements
c786668
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docstring
c1f734a
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return ensemble predictions from model
6a83516
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Merge branch 'dev' into shallow_ens
b9a9ca1
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implemented switch between mean force and ensemble force computation
d22dc6c
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Merge branch 'shallow_ens' of https://github.com/apax-hub/apax into s…
4fcdd8d 
…hallow_ens
@M-R-Schaefer M-R-Schaefer changed the title Shallow ensambles Shallow ensembles May 15, 2024
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This PR has become a bit of a collection of stuff I've done in the last month. Not a particularly good practice, but here we are.

The PR contains the following:

  • implementation of shallow ensembles
    This includes the model itself as well as two loss functions, NLL and CRPS.
    A small refactor of the loss function internals was required to allow them the processing of uncertainties.

  • updated use of the jax host callback api (Jaxmd compatible with newest jax version)

  • implementation of an ApaxImport Node wich allows the use of standalone trained apax models to be used in IPSuite workflows

@M-R-Schaefer M-R-Schaefer marked this pull request as ready for review June 5, 2024 20:07
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@Tetracarbonylnickel Tetracarbonylnickel Awaiting requested review from Tetracarbonylnickel

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