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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| 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 |