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 task · Property and function prediction
Small-molecule property prediction
Predict physicochemical or biological properties of a small molecule.
小分子性质预测
Definition and search aliases
- Permanent ID
small-molecule-property-prediction- Aliases
- molecular property prediction, QSAR
- Deprecated aliases
- None
- Hierarchy
- Leaf task under Small-molecule discovery
Coverage
2 benchmark families cover this task
MoleculeNet
The original molecular-machine-learning benchmark of 17 dataset collections and more than 800 prediction endpoints spanning quantum, physicochemical, biophysical, and physiological properties.
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 |
|---|---|---|---|---|---|
| ATOM3D root: atom3d | Small-molecule property prediction official-track · high | explicitly-in-scope | 1 tasks Curated 3D benchmark datasets. | v0.2.6 as of 2026-07-22 | atom3d-paper-definition-evidence |
| MoleculeNet root: moleculenet | Small-molecule property prediction official-taxonomy · high | explicitly-in-scope | 17 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 |
|---|---|---|
| ATOM3D: Tasks On Molecules in Three Dimensions | Stanford University benchmark_creator | atom3d-creator-full |
| MoleculeNet: a benchmark for molecular machine learning | Stanford University, DeepChem benchmark_creator | moleculenet-creator-full |