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Remove clearance_hepatocyte_az dataset with duplicate entries#524

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j-adamczyk merged 1 commit intoMLCIL:masterfrom
LiudengZhang:fix/remove-clearance-hepatocyte-az-dataset
Mar 10, 2026
Merged

Remove clearance_hepatocyte_az dataset with duplicate entries#524
j-adamczyk merged 1 commit intoMLCIL:masterfrom
LiudengZhang:fix/remove-clearance-hepatocyte-az-dataset

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@LiudengZhang LiudengZhang commented Mar 8, 2026

Summary

Removed from: loader function, __init__.py exports, benchmark mappings, dataset name lists, tests, and Sphinx docs.

Closes #461

Test plan

  • Verify no remaining references to clearance_hepatocyte_az in codebase
  • Existing tests for other datasets still pass
  • load_tdc_benchmark and load_tdc_splits work without the removed dataset

@LiudengZhang
Remove clearance_hepatocyte_az dataset due to duplicate entries
3db558b 
The Clearance AstraZeneca Hepatocyte dataset contains duplicated SMILES
with conflicting labels (1213 entries but only 1020 unique molecules),
making it unreliable for modeling. This is a known upstream TDC issue.

Closes MLCIL#461
@j-adamczyk j-adamczyk merged commit 70bcf92 into MLCIL:master Mar 10, 2026
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@j-adamczyk j-adamczyk j-adamczyk approved these changes

@mjste mjste Awaiting requested review from mjste mjste is a code owner

@my-alaska my-alaska Awaiting requested review from my-alaska my-alaska is a code owner

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Duplicated data in Clearance AstraZeneca Hepatocyte

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@LiudengZhang @j-adamczyk