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. 2021 May 28;36(5):363–371. doi: 10.1007/s10822-021-00392-8

Fig. 3.

Fig. 3

Distribution of structural neighbors. Reported is the number of generated (fingerprint) neighbors of multi-, single-, and no-target compounds among 1,000,000 SMILES sampled after each fine-tuning epoch. Duplicated canonical SMILES were removed and only unique, valid, and novel SMILES were considered. a shows the absolute number of generated neighbors and b the normalized number of generated neighbors per known compound