Datasets:
Tasks:
Image-to-Text
Languages:
English
Size:
10K - 100K
ArXiv:
Tags:
chemistry
cheminformatics
ocsr
optical-chemical-structure-recognition
molecule-recognition
smiles
License:
| language: | |
| - en | |
| license: other | |
| license_name: mixed-see-sources | |
| task_categories: | |
| - image-to-text | |
| tags: | |
| - chemistry | |
| - cheminformatics | |
| - ocsr | |
| - optical-chemical-structure-recognition | |
| - molecule-recognition | |
| - smiles | |
| - benchmark | |
| pretty_name: OCSR Benchmarks | |
| size_categories: | |
| - 10K<n<100K | |
| configs: | |
| - config_name: ACS | |
| data_files: | |
| - split: test | |
| path: ACS/test-* | |
| - config_name: CLEF | |
| data_files: | |
| - split: test | |
| path: CLEF/test-* | |
| - config_name: ChemDraw | |
| data_files: | |
| - split: test | |
| path: ChemDraw/test-* | |
| - config_name: Indigo | |
| data_files: | |
| - split: test | |
| path: Indigo/test-* | |
| - config_name: JPO | |
| data_files: | |
| - split: test | |
| path: JPO/test-* | |
| - config_name: Staker | |
| data_files: | |
| - split: test | |
| path: Staker/test-* | |
| - config_name: UOB | |
| data_files: | |
| - split: test | |
| path: UOB/test-* | |
| - config_name: USPTO | |
| data_files: | |
| - split: test | |
| path: USPTO/test-* | |
| - config_name: USPTO-10K | |
| data_files: | |
| - split: test | |
| path: USPTO-10K/test-* | |
| - config_name: WildMol-10K | |
| data_files: | |
| - split: test | |
| path: WildMol-10K/test-* | |
| dataset_info: | |
| - config_name: ACS | |
| features: | |
| - name: image_id | |
| dtype: string | |
| - name: image | |
| dtype: image | |
| - name: SMILES | |
| dtype: string | |
| splits: | |
| - name: test | |
| num_bytes: 5001836 | |
| num_examples: 331 | |
| download_size: 5006693 | |
| dataset_size: 5001836 | |
| - config_name: CLEF | |
| features: | |
| - name: image_id | |
| dtype: string | |
| - name: image | |
| dtype: image | |
| - name: SMILES | |
| dtype: string | |
| splits: | |
| - name: test | |
| num_bytes: 3308074 | |
| num_examples: 992 | |
| download_size: 3295643 | |
| dataset_size: 3308074 | |
| - config_name: ChemDraw | |
| features: | |
| - name: image_id | |
| dtype: string | |
| - name: image | |
| dtype: image | |
| - name: SMILES | |
| dtype: string | |
| splits: | |
| - name: test | |
| num_bytes: 28724502 | |
| num_examples: 5719 | |
| download_size: 28929307 | |
| dataset_size: 28724502 | |
| - config_name: Indigo | |
| features: | |
| - name: image_id | |
| dtype: string | |
| - name: image | |
| dtype: image | |
| - name: SMILES | |
| dtype: string | |
| splits: | |
| - name: test | |
| num_bytes: 224451958 | |
| num_examples: 5719 | |
| download_size: 226875357 | |
| dataset_size: 224451958 | |
| - config_name: JPO | |
| features: | |
| - name: image_id | |
| dtype: string | |
| - name: image | |
| dtype: image | |
| - name: SMILES | |
| dtype: string | |
| splits: | |
| - name: test | |
| num_bytes: 2862316 | |
| num_examples: 449 | |
| download_size: 2860290 | |
| dataset_size: 2862316 | |
| - config_name: Staker | |
| features: | |
| - name: image_id | |
| dtype: string | |
| - name: image | |
| dtype: image | |
| - name: SMILES | |
| dtype: string | |
| splits: | |
| - name: test | |
| num_bytes: 143142981 | |
| num_examples: 50000 | |
| download_size: 143167707 | |
| dataset_size: 143142981 | |
| - config_name: UOB | |
| features: | |
| - name: image_id | |
| dtype: string | |
| - name: image | |
| dtype: image | |
| - name: SMILES | |
| dtype: string | |
| splits: | |
| - name: test | |
| num_bytes: 19040066 | |
| num_examples: 5740 | |
| download_size: 19037801 | |
| dataset_size: 19040066 | |
| - config_name: USPTO | |
| features: | |
| - name: image_id | |
| dtype: string | |
| - name: image | |
| dtype: image | |
| - name: SMILES | |
| dtype: string | |
| splits: | |
| - name: test | |
| num_bytes: 20247285 | |
| num_examples: 5719 | |
| download_size: 20281040 | |
| dataset_size: 20247285 | |
| - config_name: USPTO-10K | |
| features: | |
| - name: image_id | |
| dtype: string | |
| - name: image | |
| dtype: image | |
| - name: SMILES | |
| dtype: string | |
| splits: | |
| - name: test | |
| num_bytes: 59935636 | |
| num_examples: 9999 | |
| download_size: 59096324 | |
| dataset_size: 59935636 | |
| - config_name: WildMol-10K | |
| features: | |
| - name: image_id | |
| dtype: string | |
| - name: image | |
| dtype: image | |
| - name: SMILES | |
| dtype: string | |
| splits: | |
| - name: test | |
| num_bytes: 214403509 | |
| num_examples: 9889 | |
| download_size: 212929337 | |
| dataset_size: 214403509 | |
| # OCSR Benchmarks | |
| A collection of ten benchmark datasets for **Optical Chemical Structure Recognition (OCSR)** — | |
| the task of converting chemical structure diagram images into machine-readable SMILES strings. | |
| These benchmarks were used to evaluate the [COMO model](https://huggingface.co/Keylab/COMO) | |
| (Closed-Loop Optical Molecule Recognition). | |
| ## Subsets | |
| | Config | Split | Size | Domain | | |
| |---|---|---|---| | |
| | `CLEF` | test | 992 | Real | | |
| | `JPO` | test | 449 | Real | | |
| | `UOB` | test | 5,740 | Real | | |
| | `USPTO` | test | 5719 | Real | | |
| | `USPTO-10K` | test | 9,999 | Real | | |
| | `Staker` | test | 50,000 | Real | | |
| | `ACS` | test | 331 | Real | | |
| | `WildMol-10K` | test | 9,889 | Real | | |
| | `Indigo` | test | 5,719 | Synthetic | | |
| | `ChemDraw` | test | 5,719 | Synthetic | | |
| ## Schema | |
| Each sample has three fields: | |
| | Field | Type | Description | | |
| |---|---|---| | |
| | `image_id` | `string` | Original identifier for the sample | | |
| | `image` | `Image` | PNG image of the chemical structure diagram | | |
| | `SMILES` | `string` | Ground-truth SMILES string | | |
| ## Usage | |
| ```python | |
| from datasets import load_dataset | |
| # Load a single benchmark | |
| ds = load_dataset("Keylab/OCSR-Benchmarks", name="USPTO", split="test") | |
| sample = ds[0] | |
| sample["image"].show() # PIL Image | |
| print(sample["SMILES"]) | |
| # Iterate over all benchmarks | |
| for config in ["CLEF", "JPO", "UOB", "USPTO", "USPTO-10K", | |
| "Staker", "ACS", "WildMol-10K", "Indigo", "ChemDraw"]: | |
| ds = load_dataset("Keylab/OCSR-Benchmarks", name=config, split="test") | |
| print(f"{config}: {len(ds)} samples") | |
| ``` | |
| ## Bulk Download | |
| Pre-packaged `.tar.gz` archives (images + CSV) are also available in the | |
| [COMO model repository](https://huggingface.co/Keylab/COMO/tree/main/benchmarks) | |
| for direct download without the `datasets` library. | |
| ## License | |
| These benchmarks are collected from existing public OCSR datasets. | |
| Please refer to the original sources for attribution and applicable terms: | |
| | Dataset | Source | | |
| |---------|--------| | |
| | USPTO, CLEF, JPO, UOB, Staker | [Rajan et al., 2020](https://github.com/Kohulan/OCSR_Review), [Xiong et al., 2023](https://github.com/jiachengxiong/alpha-Extractor) | | |
| | Indigo, ChemDraw, ACS, Staker | [Qian et al., 2023](https://github.com/thomas0809/MolScribe) | | |
| | USPTO-10K | [Morin et al., 2023](https://huggingface.co/datasets/docling-project/USPTO-30K) | | |
| | WildMol-10K | [Fang et al., 2025](https://github.com/orgs/Chem-Struct-ML/repositories) | | |
| ## Citation | |
| If you use these benchmarks, please cite the COMO paper and the original benchmark sources: | |
| ```bibtex | |
| @article{lyu2026closed, | |
| title={COMO: Closed-Loop Optical Molecule Recognition with Minimum Risk Training}, | |
| author={Lyu, Zhuoqi and Ke, Qing}, | |
| journal={arXiv preprint arXiv:2604.23546}, | |
| year={2026} | |
| } | |
| ``` | |