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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

SMILESTime% Valid% UniqueFCD
Canonical131:3298.2634.670.0712
Rest. Random.84:2298.3364.090.1265
  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)