Constrained Bayesian Optimization for Automatic Chemical Design

16 Sep 2017Ryan-Rhys GriffithsJosé Miguel Hernández-Lobato

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 variational autoencoder, suffers from the pathology that it tends to produce invalid molecular structures... (read more)

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