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---
license: unknown
task_categories:
- tabular-regression
- graph-ml
- text-classification
tags:
- chemistry
- biology
- medical
pretty_name: MoleculeNet Lipophilicity
size_categories:
- 1K<n<10K
---
# MoleculeNet Lipophilicity
Lipophilicity dataset, part of MoleculeNet [[1]](#1) benchmark. It is intended to be used through
[scikit-fingerprints](https://github.com/scikit-fingerprints/scikit-fingerprints) library.
The task is to predict octanol/water distribution coefficient (logD) at pH 7.4. Targets are already log transformed, and are a unitless ratio.
| **Characteristic** | **Description** |
|:------------------:|:---------------:|
| Tasks | 1 |
| Task type | regression |
| Total samples | 4200 |
| Recommended split | scaffold |
| Recommended metric | RMSE |
## References
<a id="1">[1]</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 |