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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)
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Journal of Cheminformatics

ISSN: 1758-2946

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