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Datasets:
scikit-fingerprints
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MoleculeNet_FreeSolv

Tasks:
Tabular Regression
Graph Machine Learning
Text Classification
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csv
Size:
< 1K
Tags:
chemistry
biology
medical
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metadata
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], part of MoleculeNet [2] benchmark. It is intended to be used through 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

[1] 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

[2] 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