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ChemTS: an efficient python library for de novo molecular generation
Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of predetermined fragments. Recently, deep neural network models such as variational autoencoders and recurrent neural net...
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| Publicado no: | Sci Technol Adv Mater |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Taylor & Francis
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5801530/ https://ncbi.nlm.nih.gov/pubmed/29435094 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1080/14686996.2017.1401424 |
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