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Bayesian molecular design with a chemical language model
The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techniques. The method involves two different types of p...
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| Publicado no: | J Comput Aided Mol Des |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer International Publishing
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5393296/ https://ncbi.nlm.nih.gov/pubmed/28281211 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-0008-z |
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