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Adding AQSOL Dataset #240

Merged
merged 13 commits into from
Aug 22, 2024
Merged

Adding AQSOL Dataset #240

merged 13 commits into from
Aug 22, 2024

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rbSparky
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@rbSparky rbSparky commented Aug 1, 2024

(Related to issue #239)
Reference: pytorch geometric

The AQSOL dataset from the Benchmarking Graph Neural Networks paper based on AqSolDB, a standardized database of 9,982 molecular graphs with their aqueous solubility values, collected from 9 different data sources.

Will add tests.

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rbSparky commented Aug 1, 2024

Tests to be added(and docstring)

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rbSparky commented Aug 8, 2024

Works locally with path hardcoded, while downloading it gets stuck on "do you want to download [y/n]" any suggestions?

EDIT: figured it out ENV["DATADEPS_ALWAYS_ACCEPT"] = "true"

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Works locally, will check here now

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rbSparky commented Aug 19, 2024

For some reason can't see the tests here(the ones that failed aren't loading).
@CarloLucibello do you see any obvious issues that I need to fix here?

EDIT: Fixed

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Tests pass, will add more tests and docs

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Codecov Report

Attention: Patch coverage is 96.15385% with 1 line in your changes missing coverage. Please review.

Project coverage is 44.83%. Comparing base (3d40a68) to head (d7c8214).
Report is 4 commits behind head on master.

Files Patch % Lines
src/datasets/graphs/AQSOL.jl 95.83% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master     #240      +/-   ##
==========================================
- Coverage   45.94%   44.83%   -1.11%     
==========================================
  Files          50       51       +1     
  Lines        2501     2516      +15     
==========================================
- Hits         1149     1128      -21     
- Misses       1352     1388      +36     

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src/datasets/graphs/AQSOL.jl Outdated Show resolved Hide resolved
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@CarloLucibello
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CarloLucibello commented Aug 21, 2024

AQSOL should be added to the documentation in docs/src/datasets/graphs.md

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All changes have been made

@CarloLucibello CarloLucibello merged commit aa55d80 into JuliaML:master Aug 22, 2024
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3 participants