Figure 4.

Three types of conditional de novo model using VAE. z is a latent vector and p is a molecular property. (a) Basic model for property control [45]. Concatenate the molecular property with the input value to the encoder and decoder. (b) Model with the property predictor [155] added to (a). It is possible to train even for molecules without the property data. (c) Model with condition control applied to the AAE [156]. Modify the latent space by predicting properties from the latent vector. This model does not add any properties to the encoder.