---
license: unknown
task_categories:
- tabular-regression
- graph-ml
- tabular-classification
tags:
- chemistry
- biology
- medical
pretty_name: MoleculeNet ESOL
size_categories:
- 1K<n<10K
---

# 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