Fig. 6From: Explaining and avoiding failure modes in goal-directed generation of small moleculesSimilarities to Split 1 and 2 of the top-5 \(\%\) scored molecules (optimization score) in an external test set, showing pre-existing bias in the original distribution. y-axis is in logarithmic scale. Similarity between molecules is measured by the Tanimoto similarity between Morgan fingerprints of radius 2 and 1024 bits, computed with the RDKitBack to article page