Application of deep metric learning to molecular graph similarity

Graph based methods are increasingly important in chemistry and drug discovery, with applications ranging from QSAR to molecular generation. Combining graph neural networks and deep metric learning concepts, we expose a framework for quantifying molecular graph similarity based on distance between l...

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Detalles Bibliográficos
Autores principales: Coupry, Damien E., Pogány, Peter
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8917631/
https://www.ncbi.nlm.nih.gov/pubmed/35279188
http://dx.doi.org/10.1186/s13321-022-00595-7

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8917631/
https://www.ncbi.nlm.nih.gov/pubmed/35279188
http://dx.doi.org/10.1186/s13321-022-00595-7

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