ADMET-AI
Graph-based ADMET prediction + benchmark on 41 endpoints leveraging ChEMBL + TDC.
Composite
79.5
Experimental validation
Retrospective
Stages
Lead ID / ADMET
Modalities
small-molecule
Task types
regressionclassification
Size
endpoints: 41
molecules: 90,000
molecules: 90,000
License
MIT
First release
2023-11
Last updated
2024-12
Official site
Leaderboard
→ leaderboard
Dataset
→ dataset
Code / GitHub
HuggingFace
→ HF
Paper
ADMET-AI: a machine learning ADMET platform for evaluation of large-scale chemical libraries · Swanson K, Walther P, Leitz J, et al. · 2023 · paper · doi:10.1093/bioinformatics/btae416 · 85 citations
Flags
none
Experts
Groups
Hosted by
—
Related benchmarks
Rubric (7-criterion)
rigor
4
coverage
4
maintenance
4
adoption
3
quality
4
accessibility
5
industry_relevance
4
Notes
Strong baselines + web tool; builds on TDC.