---
dataset_info:
- config_name: MUV_644-multimodal
  features:
  - name: IMAGE
    dtype: image
  - name: template
    dtype: string
  - name: template_original
    dtype: string
  - name: SMILES
    dtype: string
  - name: SMILES_ORIGINAL
    dtype: string
  - name: SELFIES
    dtype: string
  - name: InChI
    dtype: string
  - name: IUPAC
    dtype: string
  - name: split
    dtype: string
  - name: MUV-644
    dtype: int64
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  - name: train
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    num_examples: 50685
  - name: validation
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    num_examples: 11095
  - name: test
    num_bytes: 140696973.15
    num_examples: 11145
  download_size: 186042451
  dataset_size: 928065467.75
- config_name: aminoacids-multimodal
  features:
  - name: IMAGE
    dtype: image
  - name: template
    dtype: string
  - name: template_original
    dtype: string
  - name: SMILES
    dtype: string
  - name: SMILES_ORIGINAL
    dtype: string
  - name: SELFIES
    dtype: string
  - name: InChI
    dtype: string
  - name: IUPAC
    dtype: string
  - name: split
    dtype: string
  - name: aminoacid_name
    dtype: string
  - name: three_letter_code
    dtype: string
  - name: one_letter_code
    dtype: string
  - name: type
    dtype: string
  splits:
  - name: train
    num_bytes: 1080496.0
    num_examples: 100
  download_size: 214349
  dataset_size: 1080496.0
- config_name: hiv-multimodal
  features:
  - name: IMAGE
    dtype: image
  - name: template
    dtype: string
  - name: template_original
    dtype: string
  - name: SMILES
    dtype: string
  - name: SMILES_ORIGINAL
    dtype: string
  - name: SELFIES
    dtype: string
  - name: InChI
    dtype: string
  - name: IUPAC
    dtype: string
  - name: split
    dtype: string
  - name: compound_id
    dtype: string
  - name: activity_HIV
    dtype: int64
  splits:
  - name: train
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    num_examples: 515413
  - name: test
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    num_examples: 130511
  - name: validation
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    num_examples: 104158
  download_size: 689797030
  dataset_size: 10365833092.34
- config_name: nr_aromatase_tox21-multimodal
  features:
  - name: IMAGE
    dtype: image
  - name: template
    dtype: string
  - name: template_original
    dtype: string
  - name: SMILES
    dtype: string
  - name: SMILES_ORIGINAL
    dtype: string
  - name: SELFIES
    dtype: string
  - name: InChI
    dtype: string
  - name: IUPAC
    dtype: string
  - name: split
    dtype: string
  - name: compound_id
    dtype: string
  - name: toxicity_NR-Aromatase
    dtype: int64
  splits:
  - name: train
    num_bytes: 797420616.36
    num_examples: 72828
  - name: test
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    num_examples: 33159
  - name: validation
    num_bytes: 140139402.75
    num_examples: 11025
  download_size: 84869920
  dataset_size: 1325392280.44
configs:
- config_name: MUV_644-multimodal
  data_files:
  - split: train
    path: MUV_644-multimodal/train-*
  - split: validation
    path: MUV_644-multimodal/validation-*
  - split: test
    path: MUV_644-multimodal/test-*
- config_name: aminoacids-multimodal
  data_files:
  - split: train
    path: aminoacids-multimodal/train-*
- config_name: hiv-multimodal
  data_files:
  - split: train
    path: hiv-multimodal/train-*
  - split: test
    path: hiv-multimodal/test-*
  - split: validation
    path: hiv-multimodal/validation-*
- config_name: nr_aromatase_tox21-multimodal
  data_files:
  - split: train
    path: nr_aromatase_tox21-multimodal/train-*
  - split: test
    path: nr_aromatase_tox21-multimodal/test-*
  - split: validation
    path: nr_aromatase_tox21-multimodal/validation-*
---