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Machine learning prediction of UV–Vis spectra features of organic compounds related to photoreactive potential
Machine learning (ML) algorithms were explored for the classification of the UV–Vis absorption spectrum of organic molecules based on molecular descriptors and fingerprints generated from 2D chemical structures. Training and test data (~ 75 k molecules and associated UV–Vis data) were assembled from...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8660842/ https://www.ncbi.nlm.nih.gov/pubmed/34887473 http://dx.doi.org/10.1038/s41598-021-03070-9 |