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Add ZINC molecular graph dataset#250

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CarloLucibello merged 1 commit into
JuliaML:masterfrom
Uneeb808:add-zinc-dataset
Mar 29, 2026
Merged

Add ZINC molecular graph dataset#250
CarloLucibello merged 1 commit into
JuliaML:masterfrom
Uneeb808:add-zinc-dataset

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@Uneeb808

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This PR adds the ZINC molecular graph dataset.

~250,000 molecular graphs with a penalized logP regression target (y = logP - SAS - cycles). Includes the standard 12k benchmark subset from "Benchmarking Graph Neural Networks" (Dwivedi et al. 2020).

Features:

  • Full (~250k graphs) and subset (12k) variants
  • train/val/test splits
  • Node features: atom type (28 classes)
  • Edge features: bond type (4 classes)
  • Graph-level regression target (Float32)

Note: Raw data is distributed as PyTorch pickle files which Pickle.jl cannot deserialize directly. I preprocessed these to flat NPZ files and hosted them on my fork's releases. Happy to move to JuliaML releases on merge.

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codecov-commenter commented Mar 21, 2026

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Codecov Report

❌ Patch coverage is 80.95238% with 12 lines in your changes missing coverage. Please review.
✅ Project coverage is 47.75%. Comparing base (3d40a68) to head (ae14f0e).
⚠️ Report is 14 commits behind head on master.

Files with missing lines Patch % Lines
src/datasets/graphs/zinc.jl 80.64% 12 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master     #250      +/-   ##
==========================================
+ Coverage   45.94%   47.75%   +1.80%     
==========================================
  Files          50       54       +4     
  Lines        2501     2689     +188     
==========================================
+ Hits         1149     1284     +135     
- Misses       1352     1405      +53     

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@Uneeb808

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This PR addresses #239

@CarloLucibello
CarloLucibello merged commit da4a195 into JuliaML:master Mar 29, 2026
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3 participants