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Table 2 Mean scores and proportion of unique solutions for QED and the normalised version of the SAscore

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

Method

QED

SAscore

Mean

Unique %

Mean

Unique %

ORGAN [6]

0.52

69.4

0.83

45.9

MOLGAN [18]

0.62

2.2

0.95

2.1

EvoMol

0.948

100.0

0.95

100.0

  1. The values for state-of-the-art methods are reported from [18]. Results for EvoMol are the average of the mean score over 10 executions