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Molecular generative model based on conditional variational autoencoder for de novo molecular design
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 d...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6041224/ https://www.ncbi.nlm.nih.gov/pubmed/29995272 http://dx.doi.org/10.1186/s13321-018-0286-7 |