Evidential Deep Learning for Guided Molecular Property Prediction and Discovery

[Image: see text] While neural networks achieve state-of-the-art performance for many molecular modeling and structure–property prediction tasks, these models can struggle with generalization to out-of-domain examples, exhibit poor sample efficiency, and produce uncalibrated predictions. In this pap...

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Detalles Bibliográficos
Autores principales: Soleimany, Ava P., Amini, Alexander, Goldman, Samuel, Rus, Daniela, Bhatia, Sangeeta N., Coley, Connor W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8393200/
https://www.ncbi.nlm.nih.gov/pubmed/34471680
http://dx.doi.org/10.1021/acscentsci.1c00546

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8393200/
https://www.ncbi.nlm.nih.gov/pubmed/34471680
http://dx.doi.org/10.1021/acscentsci.1c00546

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