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Table 2 Number of generation attempts and number of valid molecules for three different sampling methods of latent vectors

From: Molecular generative model based on conditional variational autoencoder for de novo molecular design

Sampling method Average number of valid molecules Average number of attempts Success rate (100/attempts, %)
Around target molecules 67640.5 199340.1 0.05
Around known molecules 31799.4 21659.9 0.46
Random 50316.4 78888.2 0.12
  1. The generation process was continued until 100 molecules with the five target properties were successfully created from a single target molecule, and it was repeated for 100 target molecules selected randomly from the ZINC dataset. The table shows the average values over the 100 target molecules