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tempresearch00/SCOPE-BENCH

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… See the full description on the dataset page: https://huggingface.co/datasets/tempresearch00/SCOPE-BENCH.

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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 ├── scaffolddatasets1/ # 16 independent target scaffolds ├── README.md ├── datasetinfo.json └── LICENSE