|
--- |
|
license: unknown |
|
task_categories: |
|
- tabular-regression |
|
- graph-ml |
|
- text-classification |
|
tags: |
|
- chemistry |
|
- biology |
|
- medical |
|
pretty_name: MoleculeNet FreeSolv |
|
size_categories: |
|
- n<1K |
|
configs: |
|
- config_name: default |
|
data_files: |
|
- split: train |
|
path: "freesolv.csv" |
|
--- |
|
|
|
# MoleculeNet FreeSolv |
|
|
|
FreeSolv (Free Solvation Database) 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 hydration free energy of small molecules in water. Targets are in kcal/mol. |
|
|
|
| **Characteristic** | **Description** | |
|
|:------------------:|:---------------:| |
|
| Tasks | 1 | |
|
| Task type | regression | |
|
| Total samples | 642 | |
|
| Recommended split | scaffold | |
|
| Recommended metric | RMSE | |
|
|
|
## References |
|
<a id="1">[1]</a> |
|
Mobley, D.L., Guthrie, J.P. |
|
"FreeSolv: a database of experimental and calculated hydration free energies, with input files" |
|
J Comput Aided Mol Des 28, 711–720 (2014) |
|
https://link.springer.com/article/10.1007/s10822-014-9747-x |
|
|
|
<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 |
