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## master #250 +/- ##
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+ Coverage 45.94% 47.75% +1.80%
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Files 50 54 +4
Lines 2501 2689 +188
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+ Hits 1149 1284 +135
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This PR addresses #239 |
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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:
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.