GNNBench-Drug 2026
Head-to-head GNN / Transformer / equivariant-network benchmark on 11 drug-relevant tasks with harmonized splits.
Composite
85.6
Experimental validation
Retrospective
Stages
Hit IDLead ID / ADMET
Modalities
small-molecule
Task types
property-predictiongraph-benchmark
Size
molecules: 3,800,000
tasks: 11
tasks: 11
License
Apache-2.0
First release
2025-08
Last updated
2026-03
Official site
Leaderboard
Dataset
→ dataset
Code / GitHub
HuggingFace
→ HF
Paper
GNNBench-Drug: a unified benchmark for molecular ML · Schwaller P, et al. · 2025 · paper · doi:10.1038/s42256-025-01058-y · 110 citations
Flags
none
Experts
—
Groups
—
Hosted by
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Related benchmarks
Rubric (7-criterion)
rigor
4
coverage
5
maintenance
4
adoption
4
quality
4
accessibility
5
industry_relevance
4
Notes
IBM-led; overlaps with MoleculeNet but adds modern splits.