Table 2 LogP targeting to a certain range. Data from Ref. 34

From: Using GNN property predictors as molecule generators

Method

Evaluation

− 2.5≤ logP ≤ − 2

5≤ logP ≤5.5

  

Success

Diversity

Success

Diversity

ZINC

 

0.4%

0.919

1.3%

0.901

ORGAN32

Oracle

0

− 

0.2%

0.909

GCPN33

Oracle

85.5%

0.392

54.7%

0.855

SGDS34

Oracle

86.0%

0.874

62.2%

0.858

JT-VAE25

Proxy

11.3%

0.846

7.6%

0.907

LIMO27

Proxy

10.4%

0.914

− 

− 

DIDgen

Proxy

43.5%

0.932

14.4%

0.917

  1. The highest performance for each metric in each category (Oracle or Proxy) is in bold.
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