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---
license: unknown
task_categories:
- tabular-regression
- graph-ml
- tabular-classification
tags:
- chemistry
- biology
- medical
pretty_name: MoleculeNet ESOL
size_categories:
- 1K<n<10K
configs:
- config_name: default
data_files:
- split: train
path: "esol.csv"
---
# MoleculeNet ESOL
ESOL (Estimated SOLubility) dataset [[1]](#1), part of MoleculeNet [[2]](#2) benchmark. It is intended to be used through
[scikit-fingerprints](https://github.com/scikit-fingerprints/scikit-fingerprints) library.
The task is to predict aqueous solubility. Targets are log-transformed, and the unit is log mols per litre (log Mol/L).
| **Characteristic** | **Description** |
|:------------------:|:---------------:|
| Tasks | 1 |
| Task type | regression |
| Total samples | 1128 |
| Recommended split | scaffold |
| Recommended metric | RMSE |
## References
<a id="1">[1]</a>
John S. Delaney
"ESOL: Estimating Aqueous Solubility Directly from Molecular Structure"
J. Chem. Inf. Comput. Sci. 2004, 44, 3, 1000–1005
https://pubs.acs.org/doi/10.1021/ci034243x
<a id="2">[2]</a>
Wu, Zhenqin, et al.
"MoleculeNet: a benchmark for molecular machine learning."
Chemical Science 9.2 (2018): 513-530
https://pubs.rsc.org/en/content/articlelanding/2018/sc/c7sc02664a |