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Datasets:
scikit-fingerprints
/
MoleculeNet_ClinTox

Tasks:
Tabular Classification
Graph Machine Learning
Text Classification
Modalities:
Tabular
Text
Formats:
csv
Size:
1K - 10K
Tags:
chemistry
biology
medical
Libraries:
Datasets
pandas
License:
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metadata
license: unknown
task_categories:
  - tabular-classification
  - graph-ml
  - text-classification
tags:
  - chemistry
  - biology
  - medical
pretty_name: MoleculeNet ClinTox
size_categories:
  - 1K<n<10K
configs:
  - config_name: default
    data_files:
      - split: train
        path: clintox.csv

MoleculeNet ClinTox

Load and return the ClinTox dataset, part of MoleculeNet [1] benchmark. It is intended to be used through scikit-fingerprints library.

The task is to predict drug approval viability, by predicting clinical trial toxicity and final FDA approval status. Both tasks are binary.

Characteristic Description
Tasks 2
Task type multitask classification
Total samples 1477
Recommended split scaffold
Recommended metric AUROC

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