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
Protein-ligand functional efficacy prediction
Given a ligand and target structures, predict whether the ligand activates or inhibits the protein's function rather than whether it binds.
蛋白质-配体功能效应预测
Definition and search aliases
- Permanent ID
protein-ligand-efficacy-prediction- Aliases
- ligand efficacy prediction, ligand activation prediction
- Deprecated aliases
- None
- Hierarchy
- Leaf task under Molecular interaction and binding
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 |
|---|---|---|---|---|---|
| ATOM3D root: atom3d | Protein-ligand functional efficacy 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 |
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 |