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Table 2 Comparison of the top 3 property scores of generated molecules found by each model

From: DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach

Method

Penalized logP

QED

1st

2nd

3rd

Validity

1st

2nd

3rd

Validity

ZINC

4.52

4.30

4.23

100%

0.948

0.948

0.948

100%

ORGAN

3.63

3.49

3.44

0.4%

0.896

0.824

0.820

2.2%

JT-VAE

5.30

4.93

4.49

100%

0.925

0.911

0.910

100%

GCPN

7.98

7.85

7.80

100%

0.948

0.947

0.946

100%

  1. Validity is defined as the fraction of generated molecules that are chemically valid. ORGAN and JT-VAE are described in [79] and [63], respectively
  2. Italics values refer to the best results among the methods compared
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Journal of Cheminformatics

ISSN: 1758-2946

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