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Fig. 4 | Journal of Cheminformatics

Fig. 4

From: Exploring the GDB-13 chemical space using deep generative models

Fig. 4

Results from sampling 2 billion SMILES from the 1 M model every five epochs (from 1 to 195). The red line at epoch 70 represents the chosen epoch for further tests. a Percent of the total sample (2B) that are valid SMILES, canonical SMILES, in GDB-13 and out of GDB-13. Solid lines represent all SMILES sampled, including repeats, whereas dotted lines represent only the unique molecules obtained from the whole count. b Close-up percentage of GDB-13 obtained every five epochs. Notice that the plot starts at around 54% and that the drop around epoch 10 correlates with the training fluctuations already mentioned in Fig. 3

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