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Table 1 The reproducibility studies with five-fold cross validation experiments

From: QBMG: quasi-biogenic molecule generator with deep recurrent neural network

Exp. no. ZBL TRL TL PCL RP RPP (%)
EXP1 153,733 122,896 30,747 153,733 7935 ± 267 25.81 ± 0.87
EXP2 153,733 122,896 30,747 153,733 7961 ± 341 25.89 ± 1.10
EXP3 153,733 122,896 30,747 153,733 7800 ± 120 25.37 ± 0.39
  1. ZBL ZINC biogenic library; TRL training library; TL test library; PCL predicted compound library; RP repeated molecules existing in TL; RPP percent of repeated molecules (RP/TL)