---
language: []
pretty_name: AQSOL
config_name: aqsol
dataset_size: 597796
size_categories: 10K<n<100K
license: cc-by-nc-sa-4.0
license_link: https://creativecommons.org/licenses/by-nc-sa/4.0/
tags:
  - graphs
  - molecules
  - chemistry
task_categories:
  - graph-regression
homepage: https://pubs.acs.org/doi/10.1021/ci3003352
---

# aqsol

AQSOL molecular graphs with categorical atom/bond encodings for aqueous solubility regression.

**License:** CC BY-NC-SA 4.0

## Splits

| Split | Rows | File | Size (MB) |
| --- | ---: | --- | ---: |
| train | 7,836 | `train.parquet` | 0.40 |
| validation | 998 | `val.parquet` | 0.08 |
| test | 999 | `test.parquet` | 0.12 |

## Features

- **mol_id**: int64 unique identifier per molecule
- **x**: list[int64], shape (num_nodes,), atomic type categorical index
- **edge_index**: int64[2, num_edges], COO adjacency
- **edge_attr**: list[int64], shape (num_edges,), bond type categorical index
- **num_nodes**: int64 number of atoms
- **y**: float32 graph-level target (LogS)

## Citation

```
@article{sorkun2019aqsol,
  title={AQSOL: A Complete Aqueous Solubility Dataset for Small Molecules},
  author={Sorkun, Murat C and Khetan, Aditya and Er, Sanli},
  journal={Journal of Cheminformatics},
  volume={11},
  number={1},
  pages={1--16},
  year={2019},
  publisher={Springer}
}
```