Representation of molecular structures with persistent homology for machine learning applications in chemistry

Machine learning and high-throughput computational screening have been valuable tools in accelerated first-principles screening for the discovery of the next generation of functionalized molecules and materials. The application of machine learning for chemical applications requires the conversion of...

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Detalles Bibliográficos
Autores principales: Townsend, Jacob, Micucci, Cassie Putman, Hymel, John H., Maroulas, Vasileios, Vogiatzis, Konstantinos D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7319956/
https://www.ncbi.nlm.nih.gov/pubmed/32591514
http://dx.doi.org/10.1038/s41467-020-17035-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7319956/
https://www.ncbi.nlm.nih.gov/pubmed/32591514
http://dx.doi.org/10.1038/s41467-020-17035-5

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