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Constrained Bayesian optimization for automatic chemical design using variational autoencoders
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. First, we demo...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7067240/ https://www.ncbi.nlm.nih.gov/pubmed/32190274 http://dx.doi.org/10.1039/c9sc04026a |