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Thematiq
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j-adamczyk,
mjste and
my-alaska
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j-adamczyk
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Oct 15, 2025
my-alaska
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Oct 16, 2025
j-adamczyk
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Oct 16, 2025
j-adamczyk
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Oct 16, 2025
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Changes
This pull request adds datasets for ChEMBL properties prediction along with activity cliffs splits from MoleculeACE.
For references, please see the article:
D. van Tilborg, A. Alenicheva, and F. Grisoni
“Exposing the Limitations of Molecular Machine Learning with Activity Cliffs”
Journal of Chemical Information and Modeling, vol. 62, no. 23, pp. 5938–5951, Dec. 2022
Checklist before requesting a review
make test-coverage)make docsand seedocs/_build/index.html)