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Table 4 Classifications of molecules into prohibited, i.e., hazardous category (class 0) and allowed, i.e., non-hazardous (class 1) for the CompFood test set (higher is better)

From: Classification of substances by health hazard using deep neural networks and molecular electron densities

Class

Precision

Recall

F1 score

Support

Class 0

0.58

0.72

0.64

373

Class 1

0.72

0.58

0.64

463

Accuracy

  

0.64

836

Macro Acc.

0.65

0.65

0.64

836

Weighted Acc.

0.66

0.64

0.64

836

  1. Chance prediction would be 55.4% for this case
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Journal of Cheminformatics

ISSN: 1758-2946

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