MoleculeNet
The original molecular-machine-learning benchmark of 17 dataset collections and more than 800 prediction endpoints spanning quantum, physicochemical, biophysical, and physiological properties.
Scientific task · Property and function prediction
ADMET and toxicity prediction
Predict absorption
ADMET与毒性预测
Definition and search aliases
- Permanent ID
admet-toxicity-prediction- Aliases
- ADMET, toxicity prediction
- Deprecated aliases
- None
- Hierarchy
- Leaf task under Small-molecule discovery
Coverage
1 benchmark families cover this task
Evidence-backed count claims
Each row keeps its original unit and basis. Rows with different units or overlapping mappings are never added.
| Benchmark | Mapped task | Coverage | Count | Version | Evidence |
|---|---|---|---|---|---|
| MoleculeNet root: moleculenet | ADMET and toxicity prediction official-taxonomy · high | explicitly-in-scope | 5 other Original paper dataset collections. | original-2017 | moleculenet-paper-definition-evidence |
Official evaluations connected to these benchmarks
Runs are included only for benchmark records mapped here (and formal child tracks when a mapped suite is the root). A task mapping does not imply that every run isolates this task.
| Work | Provider / class | Related runs |
|---|---|---|
| MoleculeNet: a benchmark for molecular machine learning | Stanford University, DeepChem benchmark_creator | moleculenet-creator-full |