Optimizing generative models with 1 million SMILES from GDB-13 Canonical vs. randomized SMILES Hyperparameter optimizations of the three main SMILES variants (canonical, randomized restricted and randomized unrestricted) were performed on models trained with 1 million molecules randomly sampled from GDB-13 (Table ). A 𝑘 = 2 ⋅ 10 9 SMILES sample was performed on the best epoch for each of the models trained in the benchmark (see Suppl.