Deep clustering of small molecules at large-scale via variational autoencoder embedding and K-means

BACKGROUND: Converting molecules into computer-interpretable features with rich molecular information is a core problem of data-driven machine learning applications in chemical and drug-related tasks. Generally speaking, there are global and local features to represent a given molecule. As most algo...

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Detalles Bibliográficos
Autores principales: Hadipour, Hamid, Liu, Chengyou, Davis, Rebecca, Cardona, Silvia T., Hu, Pingzhao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2022
Materias:
Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9011935/
https://www.ncbi.nlm.nih.gov/pubmed/35428173
http://dx.doi.org/10.1186/s12859-022-04667-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9011935/
https://www.ncbi.nlm.nih.gov/pubmed/35428173
http://dx.doi.org/10.1186/s12859-022-04667-1

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