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README.md
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license: odc-by
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task_categories:
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tags:
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- chemistry
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- smiles
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# PubChem 10M - Augmented SMILES Dataset
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This dataset is derived from the original
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To enhance molecular diversity,
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### Dataset Overview:
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- **Source:** PubChem 10M
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- **Canonicalization:** RDKit (2024.9.4)
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- **Augmentation:** Random SMILES generation for 33% of the original dataset
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- **Total Entries:** **13M SMILES**
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---
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license: odc-by
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task_categories:
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- feature-extraction
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tags:
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- chemistry
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- smiles
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# PubChem 10M - Augmented SMILES Dataset
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This dataset is derived from the original PubChem 10M and has been canonicalized using RDKit (2024.9.4) to ensure structural consistency.
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To enhance molecular diversity, 33% of the dataset was randomly sampled and augmented using RDKit’s `Chem.MolToRandomSmilesVect` function, following an approach similar to NVIDIA’s *molmim* method for SMILES augmentation.
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### Dataset Overview:
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- **Source:** PubChem 10M
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- **Canonicalization:** RDKit (2024.9.4)
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- **Augmentation:** Random SMILES generation for 33% of the original dataset
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test_pubchem_dataset_less_than_512_tokens.parquet
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size
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size 18099716
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train_pubchem_dataset_less_than_512_tokens.parquet
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size
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val_pubchem_dataset_less_than_512_tokens.parquet
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size
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size 40750595
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