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--- |
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license: apache-2.0 |
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dataset_info: |
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features: |
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- name: smiles |
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dtype: string |
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- name: activity |
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dtype: float64 |
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splits: |
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- name: train |
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num_bytes: 13736 |
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num_examples: 513 |
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- name: validation |
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num_bytes: 1721 |
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num_examples: 64 |
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- name: test |
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num_bytes: 1780 |
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num_examples: 65 |
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download_size: 15823 |
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dataset_size: 17237 |
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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: validation |
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path: data/validation-* |
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- split: test |
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path: data/test-* |
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--- |
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The dataset is created using data from the deepchem library introduced by moleculenet. |
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The dataset is split in a random fashion and normalized using z_score. |
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The random seed used for splitting is 123. |
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The smiles are canonicalized using RDkit. |