Constrained Bayesian optimization for automatic chemical design using variational autoencoders
RR Griffiths, JM Hernández-Lobato - Chemical science, 2020 - pubs.rsc.org
Automatic Chemical Design is a framework for generating novel molecules with optimized
properties. The original scheme, featuring Bayesian optimization over the latent space of a …
properties. The original scheme, featuring Bayesian optimization over the latent space of a …
Constrained Bayesian optimization for automatic chemical design
RR Griffiths, JM Hernández-Lobato - 2018 - openreview.net
Automatic Chemical Design provides a framework for generating novel molecules with
optimized molecular properties. The current model suffers from the pathology that it tends to …
optimized molecular properties. The current model suffers from the pathology that it tends to …