Fig. 4.

Histograms of different statistics from the randomized SMILES models. a Kernel Density Estimates (KDEs) of the number of randomized SMILES per molecule from a sample of 1 million molecules from GDB-13. The plot has the x axis cut at 5000, but the unrestricted randomized variant plot has outliers until 15,000. b KDEs of the molecule negative log-likelihood (NLL) for each molecule (summing the probabilities for each randomized SMILES) for the same sample of 1 million molecules from GDB-13. The plot is also cropped between range $\left(19,25\right)$. c Histograms between the NLL of all the restricted randomized SMILES of two molecules from GDB-13