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README.md
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Binary classification dataset for predicting cocrystal formation given two small molecules represented as SMILES.
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For single‑sequence encoder models (e.g., BERT‑style), we provide `
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## Source
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- [Original dataset page](https://sites.google.com/view/medardemswahili/publications-awards#h.kcrgyq3r642s)
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## Data fields
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- `smiles_a` (string): Active Pharmaceutical Ingredient (API) SMILES. Unmodified from the source.
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- `smiles_b` (string): Coformer SMILES. Unmodified from the source.
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- `
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- `label` (int): Binary class, {0: None, 1: Cocrystal}.
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## Citation
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Binary classification dataset for predicting cocrystal formation given two small molecules represented as SMILES.
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For single‑sequence encoder models (e.g., BERT‑style), we provide `smiles`, which concatenates `smiles_a` and `smiles_b` with a period separator: `smiles_a.smiles_b`. For Bi-encoder and Cross‑encoder models, use the provided `smiles_a` and `smiles_b` fields directly.
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## Source
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- [Original dataset page](https://sites.google.com/view/medardemswahili/publications-awards#h.kcrgyq3r642s)
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## Data fields
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- `smiles_a` (string): Active Pharmaceutical Ingredient (API) SMILES. Unmodified from the source.
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- `smiles_b` (string): Coformer SMILES. Unmodified from the source.
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- `smiles` (string): Concatenation of `smiles_a` and `smiles_b` with a period, for encoder models.
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- `label` (int): Binary class, {0: None, 1: Cocrystal}.
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## Citation
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