README.md

metadata

dataset_info:
  - config_name: ip5-markush
    features:
      - name: id
        dtype: string
      - name: page_image_path
        dtype: string
      - name: annotation
        dtype: string
      - name: cxsmiles_dataset
        dtype: string
      - name: cxsmiles
        dtype: string
      - name: cxsmiles_opt
        dtype: string
      - name: cells
        list:
          - name: bbox
            list: float64
          - name: text
            dtype: string
      - name: page_image
        dtype: image
    splits:
      - name: test
        num_bytes: 84715528
        num_examples: 878
    download_size: 84505277
    dataset_size: 84715528
  - config_name: m2s
    features:
      - name: id
        dtype: int64
      - name: image_name
        dtype: string
      - name: page_image
        dtype: image
      - name: annotation
        dtype: string
      - name: cxsmiles_dataset
        dtype: string
      - name: cxsmiles
        dtype: string
      - name: cxsmiles_opt
        dtype: string
      - name: cells
        list:
          - name: bbox
            list: float64
          - name: text
            dtype: string
    splits:
      - name: test
        num_bytes: 18029421
        num_examples: 103
    download_size: 17985733
    dataset_size: 18029421
  - config_name: uspto-markush
    features:
      - name: id
        dtype: int64
      - name: image_name
        dtype: string
      - name: page_image
        dtype: image
      - name: annotation
        dtype: string
      - name: cxsmiles_dataset
        dtype: string
      - name: cxsmiles
        dtype: string
      - name: cxsmiles_opt
        dtype: string
      - name: cells
        list:
          - name: bbox
            list: float64
          - name: text
            dtype: string
    splits:
      - name: test
        num_bytes: 5196740
        num_examples: 74
    download_size: 5179068
    dataset_size: 5196740
  - config_name: uspto-mol-m-54k
    features:
      - name: id
        dtype: int64
      - name: image_name
        dtype: string
      - name: page_image
        dtype: image
      - name: annotation
        dtype: string
      - name: cxsmiles_dataset
        dtype: string
      - name: cxsmiles
        dtype: string
      - name: cxsmiles_opt
        dtype: string
      - name: cells
        list:
          - name: bbox
            list: float64
          - name: text
            dtype: string
    splits:
      - name: train
        num_bytes: 2707938707
        num_examples: 54785
      - name: test
        num_bytes: 10645945
        num_examples: 200
    download_size: 2675522805
    dataset_size: 2718584652
configs:
  - config_name: ip5-markush
    data_files:
      - split: test
        path: ip5-markush/test-*
  - config_name: m2s
    data_files:
      - split: test
        path: m2s/test-*
  - config_name: uspto-markush
    data_files:
      - split: test
        path: uspto-markush/test-*
  - config_name: uspto-mol-m-54k
    data_files:
      - split: train
        path: uspto-mol-m-54k/train-*
      - split: test
        path: uspto-mol-m-54k/test-*

MarkushGrapher 2 Datasets

Datasets for training and evaluating MarkushGrapher 2, a model for converting patent Markush structure images into CXSMILES representations.

Dataset Subsets

Subset	Train	Test	Description	OCR
uspto-mol-m-54k-new	54,785	200	USPTO-MOL-M Markush samples	ChemicalOCR predictions
uspto-markush	—	74	USPTO Markush structures benchmark	Ground Truth OCR
m2s	—	103	Mol2Smiles (M2S) benchmark	Ground Truth OCR
IP5-markush	—	878	IP5 Markush structures benchmark	Ground Truth OCR

Features

Each sample contains:

• page_image — Input patent image (PIL Image, typically 1024×1024)
• cells — OCR-detected text cells with bounding boxes (bbox in normalized coordinates, text)
• cxsmiles — Ground truth CXSMILES representation
• cxsmiles_opt — Optimized (tokenizer-friendly) CXSMILES representation
• cxsmiles_dataset — Original CXSMILES from the source dataset
• annotation — Annotation metadata (used to train model)
• image_name — Source image filename
• id — Sample identifier

Usage

from datasets import load_dataset

# Load a specific subset
dataset = load_dataset("docling-project/MarkushGrapher-2-Datasets", "uspto-mol-m-54k")

# Load a benchmark subset
benchmark = load_dataset("docling-project/MarkushGrapher-2-Datasets", "m2s")

Note

MarkushGrapher-2 is also trained on the following datasets:

• Phase 1: 243k real-world image–SMILES pairs from MolScribe

• Phase 2:

  • 235k synthetically generated image–CXSMILES pairs from MarkushGrapher-Datasets (v1)
  • 91k samples from MolParser Dataset

Citation

If you use this dataset, please cite:

@inproceedings{strohmeyer2026markushgrapher2,
  title     = {MarkushGrapher-2: End-to-end Multimodal Recognition of Chemical Structures},
  author    = {Strohmeyer, Tim and Morin, Lucas and Meijer, Gerhard Ingmar and Weber, Valery and Nassar, Ahmed and Staar, Peter W. J.},
  booktitle = {Proceedings of the IEEE/CVF Conference on Computer Vision and Pattern Recognition (CVPR)},
  year      = {2026}
}

License

This Dataset is released under the Creative Commons Attribution 4.0 License.