Datasets › MoleculeNet
MoleculeNet
MoleculeNet is a large scale benchmark for molecular machine learning. MoleculeNet curates multiple public datasets, establishes metrics for evaluation, and offers high quality open-source implementations of multiple previously proposed molecular featurization and learning algorithms (released as part of the DeepChem open source library). MoleculeNet benchmarks demonstrate that learnable representations are powerful tools for molecular machine learning and broadly offer the best performance.
Benchmarks archive 2025-07-28
All 1 leaderboard whose dataset resolves to this page shown (sort by any header). "First row" is the archive's own first row at snapshot, in the archive's row order; nothing here re-ranks and metric direction is not asserted.
| First row (archive order) | Paper | Code | ||||
|---|---|---|---|---|---|---|
| Molecular Property Prediction | MoleculeNet | Uni-Mol AUC 0.77 | Galactica: A Large Language Model for Science | paperswithcode/galai | 5 | Compare |
Papers archive 2025-07-28
1 shown of 1 paper with a leaderboard row on this dataset's benchmarks, newest first. The archive's own "papers using this dataset" list was never published, so this is the benchmark-backed subset; the archive's count for this dataset is 240. The Syntology column is from Syntology's graph (read 2026-09-24), stated per sample; it is not part of any archive number.
| Date | Samples run Syntology | |||
|---|---|---|---|---|
| Galactica: A Large Language Model for Science | 1 | 5 | 16 Nov 2022 | ran 0 of 2 samples (2 unverified) |
Dataset loaders archive 2025-07-28
1 loader as listed in the archive; links are outbound and not re-checked here.
Tasks archive 2025-07-28
License archive 2025-07-28
Unknown
Modalities archive 2025-07-28
Languages archive 2025-07-28
No language tagged.
Variants archive 2025-07-28
- MoleculeNet
1 variant name, as the archive lists them.
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