metadata

license: mit
dataset_info:
  - config_name: pretrain_synthetic_7M
    features:
      - name: image
        dtype: image
      - name: SMILES
        dtype: string
    splits:
      - name: train
        num_bytes: 115375911760.028
        num_examples: 7720468
    download_size: 122046202421
    dataset_size: 115375911760.028
  - config_name: sft_real
    features:
      - name: image
        dtype: image
      - name: SMILES
        dtype: string
    splits:
      - name: train
        num_bytes: 2479379042.298
        num_examples: 91166
    download_size: 2416204649
    dataset_size: 2479379042.298
  - config_name: test_markush_10k
    features:
      - name: image
        dtype: image
      - name: SMILES
        dtype: string
    splits:
      - name: train
        num_bytes: 228019568
        num_examples: 10000
    download_size: 233407872
    dataset_size: 228019568
  - config_name: test_simple_10k
    features:
      - name: image
        dtype: image
      - name: SMILES
        dtype: string
    splits:
      - name: train
        num_bytes: 291640094
        num_examples: 10000
    download_size: 292074581
    dataset_size: 291640094
  - config_name: valid
    features:
      - name: image
        dtype: image
      - name: SMILES
        dtype: string
    splits:
      - name: train
        num_bytes: 13538058
        num_examples: 403
    download_size: 13451383
    dataset_size: 13538058
configs:
  - config_name: pretrain_synthetic_7M
    data_files:
      - split: train
        path: pretrain_synthetic_7M/train-*
  - config_name: sft_real
    data_files:
      - split: train
        path: sft_real/train-*
  - config_name: test_markush_10k
    data_files:
      - split: train
        path: test_markush_10k/train-*
  - config_name: test_simple_10k
    data_files:
      - split: train
        path: test_simple_10k/train-*
  - config_name: valid
    data_files:
      - split: train
        path: valid/train-*
tags:
  - chemistry

MolParser-7M

Anonymous Open Source now

This repo provids the training data and evaluation data for MolParser, proposed in paper “MolParser: End-to-end Visual Recognition of Molecule Structures in the Wild“

MolParser-7M contains nearly 8 million paired image-SMILES data. It should be noted that the caption of image is our extended-SMILES format, which suggested in our paper.

MolParser-Pretrain: More than 7.7M synthetic training data in pretrain_synthetic_7M subset;
MolParser-SFT [WIP]: Nearly 400k samples for fine-tuning stage. (We have identified some annotation errors and are currently re-cleaning the data. Once completed, we will partially open-source it.)
MolParser-Val: A small validation set carefully selected in-the-wild in valid subset. It can be used to quickly valid the model ability during the training process;
WildMol-20k Benchmark [WIP]: 20k molecule structure images cropped from real patents or paper test_simple_10k（ordinary）subset and test_markush_10k（markush）subset; (We have identified some annotation errors, we will update the version)

As the paper is still under review, this data is provided anonymously. More information will be provided after the paper has been accepted.

In the future, we will continue to re-clean this dataset, open-source more data, update model checkpoints, refresh the benchmark results, and release the training code.

Anonymous Demo: Click Here