metadata
tags:
- molecular-property-prediction
- out-of-distribution
- QM9
- graph-neural-networks
- SCOPE-BENCH
license: cc-by-nc-4.0
pretty_name: SCOPE-BENCH
size_categories:
- 100K<n<1M
language:
- en
SCOPE-BENCH: Scaffold-Cluster Out-Of-Distribution Performance Evaluation Benchmark
SCOPE-BENCH is a rigorous out-of-distribution (OOD) benchmark for molecular property prediction. Unlike conventional scaffold splits, SCOPE-BENCH creates structurally disjoint source and target domains by clustering molecules based on physicochemical descriptors, blocking shortcut learning, and revealing true extrapolation abilities.
📊 Dataset Splits (As used in the NeurIPS 2026 paper)
| Split | Files | Clusters | Samples | Purpose |
|---|---|---|---|---|
| Source (training) | a0.csv, a1.csv, a6.csv, a8.csv, a9.csv, a11.csv |
6 | 94,562 | Supervised pre‑training + multi‑source adaptation pool |
| Validation | a10.csv |
1 | 18,326 | Hyperparameter tuning |
| Target (test) | a2.csv, a3.csv, a4.csv, a5.csv, a7.csv |
5 | 19,894 | Strict OOD evaluation (zero‑shot extrapolation) |
| Fine‑grained tasks | scaffold_datasets1/*.csv (each ≥200 samples) |
16 | varies | Independent zero‑shot evaluations (Table 2) |
🔬 Molecular Properties
Each CSV file contains the following columns (based on the QM9 dataset):
| Column | Description | Unit |
|---|---|---|
SMILES |
Simplified molecular input line entry system | – |
HOMO |
Highest Occupied Molecular Orbital energy | eV |
LUMO |
Lowest Unoccupied Molecular Orbital energy | eV |
GAP |
HOMO–LUMO gap (LUMO – HOMO) | eV |
| (other columns) | Additional QM9 properties (e.g., dipole moment, polarizability, etc.) | various |
🗂️ File Structure
SCOPE-BENCH/ ├── a0.csv ... a11.csv # 12 cluster files ├── scaffold_datasets1/ # 16 independent target scaffolds ├── README.md ├── dataset_info.json └── LICENSE