Practical Molecular Optimization (PMO)

Budget-aware benchmark for goal-directed molecule optimization with 23 oracle functions.

Composite

88.9

Experimental validation

Retrospective

Stages

Lead ID / ADMETDevelopmental Candidate

Modalities

small-molecule

Task types

molecule-generationoracle

Size

oracles: 23
budget: 10,000

License

MIT

First release

2022-06

Last updated

2024-10

Official site

→ project page

Leaderboard

→ leaderboard

Dataset

→ dataset

Code / GitHub

→ repository

HuggingFace

→ HF

Paper

Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization · Gao W, Fu T, Sun J, Coley CW · 2022 · paper · doi:10.48550/arXiv.2206.12411 · 260 citations

Flags

none

Experts

Wenhao Gao, Tianfan Fu, Connor Coley

Groups

MIT CSAIL / Jameel Clinic / Coley Lab, Coley Lab (MIT)

Hosted by

Therapeutics Data Commons (TDC)

Related benchmarks

GuacaMol, MOSES, TDC ADMET Group

Rubric (7-criterion)

rigor

coverage

maintenance

adoption

quality

accessibility

industry_relevance

Notes

Sample-efficiency focus exposed shortcomings of reward-maxing methods.

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