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MoleculeNet Tox21

Tox21 dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through scikit-fingerprints library.

The task is to predict 12 toxicity targets, including nuclear receptors and stress response pathways. All tasks are binary.

Note that targets have missing values. Algorithms should be evaluated only on present labels. For training data, you may want to impute them, e.g. with zeros.

Characteristic Description
Tasks 12
Task type multitask classification
Total samples 7831
Recommended split scaffold
Recommended metric AUROC

References

[1] Tox21 Challenge https://tripod.nih.gov/tox21/challenge/

[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

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