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Fig. 3 | Journal of Cheminformatics

Fig. 3

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

Fig. 3

Metrics used to evaluate the training process. The red line at epoch 70 represents the chosen epoch used in further tests. The negative log-likelihood (NLL) is calculated with natural logarithms. a 10 NLL plots of the training, validation and sampled sets every 25 epochs (from 1 to 200) and the chosen epoch (70). b JSD plot between the three NLL distributions from the previous section for each of the 200 epochs. c Percentage of valid molecules in each epoch. Notice that the plot already starts at around 96.5%. Mean (d) and variance (e) of the three distributions from section (a). Note that spikes around epochs 1–20 are statistical fluctuations common in the beginning of the training process of a RNN, when the learning rate is high

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