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Fig. 4 | Journal of Cheminformatics

Fig. 4

From: MolFilterGAN: a progressively augmented generative adversarial network for triaging AI-designed molecules

Fig. 4

The comparison between a random sampling method and the progressively augmented sampling method. a MolFilterGAN scoring distribution for molecules repeatedly sampled from ZINC. b MolFilterGAN scoring distribution for molecules sampled from the generators at different training stages. Five compound sets (Z1, Z2, Z3, Z4, Z5) were constructed by repeatedly sampling 1000 molecules from ZINC while the other five sets (G1, G101, G201, G301 and G401) were constructed by sampling compounds from the generators at steps 1, step 101, step 201, step 301 and step 401 respectively. c T-SNE plot, d molecular weight distribution and e clogP distribution for 10,000 molecules sampled by above two methods. T-SNE plot was made by DataWarrior with default settings [83]

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