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Evaluating uncertainty-based active learning for accelerating the generalization of molecular property prediction

Deep learning models have proven to be a powerful tool for the prediction of molecular properties for applications including drug design and the development of energy storage materials. However, in order to learn accurate and robust structure–property mappings, these models require large amounts of...

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Detalles Bibliográficos
Autores principales: Yin, Tianzhixi, Panapitiya, Gihan, Coda, Elizabeth D., Saldanha, Emily G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10633997/
https://www.ncbi.nlm.nih.gov/pubmed/37941055
http://dx.doi.org/10.1186/s13321-023-00753-5