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base repository: bioinf-jku/FCD Loading
base: v1.2
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  • 3 commits
  • 10 files changed
  • 1 contributor

Commits on Apr 1, 2024

  1. Add multiple fixes 

    1. Changes to `get_one_hot`
Problems are given in:
- #14
- #17
- #13

I discarded the changes in the PRs and and added more comprehensive handling of the input data in the
`SmilesDataset` class and the `get_one_hot` function.

2. Imaginary components
Frechet distance calculation fails to work for some cases because of badly conditioned matrices,
as described here #15.

Could not reproduce the error locally, but could do so on colab.

Fixed it in `calculate_frechet_distance` by checking if the first `covmean` computation  is real add a small value to the diagonal.
This made it work for me and I got the same result as the original implementation run locally.

3. Added some more tests and changed to pytest

4. As described in #16
I changed the data type of the activations to float32 in the `get_predictions` function,
which saves memory for larger datasets.

5. Change to pyproject.toml
    @renzph
    renzph committed Apr 1, 2024
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  2. Add GitHub workflows 

    Change version number

Add two workflows that run tests on the dev and master branches
and added some shields to the README.md file.
    @renzph
    renzph committed Apr 1, 2024
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  3. Merge pull request #19 from bioinf-jku/dev 

    Fix numerical issues and efficiency issues
    @renzph
    renzph committed Apr 1, 2024
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