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Table 1 Best scores for classical objectives

From: EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

Method

 

QED

plogP

plogP‡

ChemGE [26]

   

5.88

GB-GA [27]

   

7.40

GCPN [23]

 

0.948

 

7.98

MolDQN [24]

 

0.948

11.84

 

Zhang et al. [25]

 

0.954

12.96

 

EvoMol

pop. 1

0.922

14.49

11.19

pop. 1000

0.948

18.06

13.79

EvoMol {CNOF}

pop. 1

0.902

13.88

11.19

pop. 1000

0.948

13.88

11.19

  1. The values for state-of-the-art methods are reported from original articles. The results for EvoMol are the average of the maximum over 10 executions. ‡ The Symbol stands for normalised version of plogP