ATOM3D
A living collection of eight curated 3D molecular-learning tasks spanning small molecules, protein interactions and mutations, ligand binding, and protein/RNA structure ranking.
Scientific domain
Medicinal chemistry
Small molecules
药物化学
5 registered benchmarks and tracks
CASP Protein-Ligand Prediction
Formal CASP track for blind prediction of protein-ligand binding poses, binding affinity or rank, binding pockets, and pose confidence.
GuacaMol
A reproducible benchmark for de novo molecular design with five distribution-learning tests and twenty goal-directed generation problems in the current v2 suite.
LifeSciBench
Expert-authored, artifact-rich free-response tasks that evaluate realistic research judgment across applied life-science workflows.
MoleculeNet
The original molecular-machine-learning benchmark of 17 dataset collections and more than 800 prediction endpoints spanning quantum, physicochemical, biophysical, and physiological properties.
Capability coverage
Registry records tagged Medicinal chemistry, counted by capability.
Accessible data table
| Capability | Records |
|---|---|
| Evidence synthesis | 1 |
| Retrieval | 1 |
| Prediction | 3 |
| Classification | 2 |
| Regression | 3 |
| Design | 1 |
| Generation | 2 |
| Optimization | 2 |
| Data analysis | 1 |
| Experiment planning | 1 |
| Troubleshooting | 1 |
| Scientific reasoning | 1 |
| Scientific communication | 1 |
Scientific Tasks in this domain
Task mappings are evidence-backed and may be partial for mixed suites.
Coverage-gap reading: zero counts indicate a gap in this registry, not proof that no benchmark exists. Propose a primary source through the contribution form.