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. 2020 Dec 9;34(2):330–344. doi: 10.1021/acs.chemrestox.0c00253

Table 6. Composition of Ternary Training and Test Data Sets.

  training set1 test set2
nonsensitizer 510 124
weak to moderate sensitizer 279 66
strong to extreme sensitizer 65 19
total no. compounds 854 209
1

Compared to the binary training set, 173 compounds have been removed because of missing multiclass labels and one compound has been rejected because of conflicting ternary class labels.

2

Compared to the binary test set, 47 compounds have been removed because of missing multiclass labels and one compound has been rejected because of conflicting ternary class labels.