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Table 4 Best models from the ChEMBL benchmark for both SMILES variants

From: Randomized SMILES strings improve the quality of molecular generative models

SMILES

Time

% Valid

% Unique

FCD

Canonical

131:32

98.26

34.67

0.0712

Rest. Random.

84:22

98.33

64.09

0.1265

  1. SMILES SMILES variant, Time time used to train the model hhh:mm, % Valid Percent of valid molecules, % Unique Percent of unique molecules in a 2 billion SMILES sample, Fréchet ChemNet Distance (FCD) between the validation and a sample of 75,000 molecules (FCD)
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Journal of Cheminformatics

ISSN: 1758-2946

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