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

Abstract

Abstract We propose a molecular generative model based on the conditional variational autoencoder for de novo molecular design. It is specialized to control multiple molecular properties simultaneously by imposing them on a latent space. As a proof of concept, we demonstrate that it can be used to generate drug-like molecules with five target properties. We were also able to adjust a single property without changing the others and to manipulate it beyond the range of the dataset.

Keywords

• Molecular design
• Conditional variational autoencoder
• Deep learning