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Rapid prediction of full spin systems using uncertainty-aware machine learning
Accurate simulation of solution NMR spectra requires knowledge of all chemical shift and scalar coupling parameters, traditionally accomplished by heuristic-based techniques or ab initio computational chemistry methods. Here we present a novel machine learning technique which combines uncertainty-aw...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10566464/ https://www.ncbi.nlm.nih.gov/pubmed/37829025 http://dx.doi.org/10.1039/d3sc01930f |