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AD index metric warning #377

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stewarthe6 opened this issue Oct 8, 2024 · 2 comments
Open

AD index metric warning #377

stewarthe6 opened this issue Oct 8, 2024 · 2 comments
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enhancement New feature or request good first issue Good for newcomers

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@stewarthe6
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Some metric/feature combinations are inappropriate and will calls AD index calculations to fail. For example, Jaccard distance with RDKit features results in a pairwise distance matrix that is all zeros. There should be a warning when this happens.

A check can be inserted here.

@stewarthe6 stewarthe6 added enhancement New feature or request good first issue Good for newcomers labels Oct 8, 2024
@stewarthe6
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There should be a warning when it's a bad idea like, euclidean on fingerprints and an error for things like jaccard and rdkit features.

@stewarthe6
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Maybe update to use Facebook's faiss function to do pairwise_distances for large datasets.
https://github.com/facebookresearch/faiss

Should replace default error value of 1e-6 with NaN to be explicit about a failure.

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Labels
enhancement New feature or request good first issue Good for newcomers
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