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scikit-fingerprints
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MoleculeNet_ESOL

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Tabular Regression
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Tabular Classification
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chemistry
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metadata
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], part of MoleculeNet [2] benchmark. It is intended to be used through 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

[1] 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

[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