avoid IndexError for longer sequence #13
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renzph
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Mar 29, 2024
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.
renzph
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Apr 1, 2024
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.
renzph
added a commit
that referenced
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Apr 1, 2024
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.
renzph
added a commit
that referenced
this pull request
Apr 1, 2024
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.
renzph
added a commit
that referenced
this pull request
Apr 1, 2024
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.
renzph
added a commit
that referenced
this pull request
Apr 1, 2024
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
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Fixed
get_fcd()'s error when a SMILES string is long.