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scikit-fingerprints
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MoleculeNet_Lipophilicity

Tasks:
Tabular Regression
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Text Classification
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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 Lipophilicity
size_categories:
  - 1K<n<10K

MoleculeNet Lipophilicity

Lipophilicity dataset, part of MoleculeNet [1] benchmark. It is intended to be used through 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

[1] 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