Improving molecular representation learning with metric learning-enhanced optimal transport

Training data are usually limited or heterogeneous in many chemical and biological applications. Existing machine learning models for chemistry and materials science fail to consider generalizing beyond training domains. In this article, we develop a novel optimal transport-based algorithm termed MR...

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Detalles Bibliográficos
Autores principales: Wu, Fang, Courty, Nicolas, Jin, Shuting, Li, Stan Z.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10140620/
https://www.ncbi.nlm.nih.gov/pubmed/37123438
http://dx.doi.org/10.1016/j.patter.2023.100714

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10140620/
https://www.ncbi.nlm.nih.gov/pubmed/37123438
http://dx.doi.org/10.1016/j.patter.2023.100714

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