MoleculeNet
Multi-task molecular ML benchmark covering quantum, physical, biophysical, physiological properties.
Composite score: 78.0
Rubric (1–5 per criterion)
rigor
4/5
coverage
4/5
maintenance
2/5
adoption
5/5
quality
3/5
accessibility
5/5
industry_relevance
4/5
Metadata
Stages
Lead ID / ADMETHit ID
Modalities
small-molecule
Task types
regressionclassificationquantum
License
MIT
First release
2018-03
Last updated
2023-11
Flags
data-leakage-known
Size & scope
- tasks: 17
- molecules: 700000
Primary paper
Title
MoleculeNet: A Benchmark for Molecular Machine Learning
Authors
Wu Z, Ramsundar B, Feinberg EN, et al.
Year
2018
DOI / arXiv
Citations
3600
Links
- Official site: https://moleculenet.org/
- GitHub: https://github.com/deepchem/deepchem
- Leaderboard: https://moleculenet.org/full-results
Hosted by (initiatives)
Experts (primary authors / maintainers)
Groups (host labs / companies / consortia)
Related benchmarks
Notes (honest caveats)
Widely cited (3600+); aging splits with known scaffold leakage.