Molecular generative model based on conditional variational autoencoder for de novo molecular design
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 g...
Main Authors: | , , , |
---|---|
Format: | Article |
Language: | English |
Published: |
BMC
2018-07-01
|
Series: | Journal of Cheminformatics |
Subjects: | |
Online Access: | http://link.springer.com/article/10.1186/s13321-018-0286-7 |