Fig. 3. Letter-value plots49 of the final molecule distributions obtained by GB-EPI, SMILES LSTM, and GB-GA for the GuacaMol rediscovery benchmarks in terms of Tanimoto similarity to the target. The length of the innermost box represents the interquartile range, whereas the protruding boxes represent subsequent interquantiles (i.e. interoctiles, intersedecimiles, …). The horizontal line marks the median, while outliers (conventionally assumed to be the outer 0.7% of the population) are shown as individual diamonds beyond the largest interquantile displayed.
