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FragNet, a Contrastive Learning-Based Transformer Model for Clustering, Interpreting, Visualizing, and Navigating Chemical Space

The question of molecular similarity is core in cheminformatics and is usually assessed via a pairwise comparison based on vectors of properties or molecular fingerprints. We recently exploited variational autoencoders to embed 6M molecules in a chemical space, such that their (Euclidean) distance w...

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Detalles Bibliográficos
Autores principales: Shrivastava, Aditya Divyakant, Kell, Douglas B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8038408/
https://www.ncbi.nlm.nih.gov/pubmed/33916824
http://dx.doi.org/10.3390/molecules26072065

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