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ZINC20

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Nobody05 Manusagents commited on
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Duplicate from Manusagents/ZINC20

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Co-authored-by: SHS Lab <Manusagents@users.noreply.huggingface.co>

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  1. .gitattributes +55 -0
  2. README.md +46 -0
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+ # Audio files - uncompressed
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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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+
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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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+
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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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+
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+ The dataset was entirely shuffled then split into 80%/10%/10% splits for train/val/test.
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+
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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.
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