Practical Molecular Optimization (PMO)
Budget-aware benchmark for goal-directed molecule optimization with 23 oracle functions.
Composite score: 88.9
Rubric (1–5 per criterion)
rigor
5/5
coverage
4/5
maintenance
4/5
adoption
4/5
quality
5/5
accessibility
5/5
industry_relevance
4/5
Metadata
Stages
Lead ID / ADMETDevelopmental Candidate
Modalities
small-molecule
Task types
molecule-generationoracle
License
MIT
First release
2022-06
Last updated
2024-10
Flags
none
Size & scope
- oracles: 23
- budget: 10000
Primary paper
Title
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization
Authors
Gao W, Fu T, Sun J, Coley CW
Year
2022
DOI / arXiv
Citations
260
Links
- Official site: https://github.com/wenhao-gao/mol_opt
- GitHub: https://github.com/wenhao-gao/mol_opt
- Leaderboard: N/A
Hosted by (initiatives)
Experts (primary authors / maintainers)
Groups (host labs / companies / consortia)
Related benchmarks
Notes (honest caveats)
Sample-efficiency focus exposed shortcomings of reward-maxing methods.