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--- |
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dataset_info: |
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features: |
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- name: smiles |
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dtype: large_string |
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- name: zinc_id |
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dtype: int64 |
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- name: SELFIES |
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dtype: string |
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splits: |
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- name: train |
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num_bytes: 393170565049 |
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num_examples: 1538340669 |
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- name: val |
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num_bytes: 47753116448 |
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num_examples: 192292584 |
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- name: test |
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num_bytes: 46114402425 |
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num_examples: 192292584 |
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download_size: 174349539018 |
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dataset_size: 487038083922 |
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configs: |
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- config_name: default |
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data_files: |
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- split: train |
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path: data/train-* |
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- split: val |
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path: data/val-* |
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- split: test |
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path: data/test-* |
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license: mit |
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tags: |
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- chemistry |
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- biology |
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- medical |
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size_categories: |
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- 1B<n<10B |
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--- |
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[ZINC20](https://zinc20.docking.org/) Dataset with [SELFIES](https://arxiv.org/abs/1905.13741) added. Any smile that could not be successfully converted was dropped from the dataset. |
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Every tranch was downloaded, this is not the ~1B example ML subset from https://files.docking.org/zinc20-ML/. |
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The dataset was entirely shuffled then split into 80%/10%/10% splits for train/val/test. |
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A file vocab.csv is in the root of the reposity that contains all of the SELFIES tokens found in the data, with [START], [STOP], and [PAD] added. |
