---
tags:
- chemistry
- smiles
- molecules
- cheminformatics
- classification
pretty_name: Cocrystal Classification
size_categories:
- 1K<n<10K
---

# Cocrystal Classification

Binary classification dataset for predicting cocrystal formation given two small molecules represented as SMILES.

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.

## Source
- [Original dataset page](https://sites.google.com/view/medardemswahili/publications-awards#h.kcrgyq3r642s)

## Data fields
- `smiles_a` (string): Active Pharmaceutical Ingredient (API) SMILES. Unmodified from the source.
- `smiles_b` (string): Coformer SMILES. Unmodified from the source.
- `smiles` (string): Concatenation of `smiles_a` and `smiles_b` with a period, for encoder models.
- `label` (int): Binary class, {0: None, 1: Cocrystal}.

## Citation
Mswahili, M.E.; Lee, M.-J.; Martin, G.L.; Kim, J.; Kim, P.; Choi, G.J.; Jeong, Y.-S. Cocrystal Prediction Using Machine Learning Models and Descriptors. Applied Sciences, 2021, 11, 1323. https://doi.org/10.3390/app11031323

Please cite the authors above if you use this dataset.