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Atom-Based Machine Learning Model for Quantitative Property–Structure Relationship of Electronic Properties of Fusenes and Substituted Fusenes
[Image: see text] This study presents the development of machine-learning-based quantitative structure–property relationship (QSPR) models for predicting electron affinity, ionization potential, and band gap of fusenes from different chemical classes. Three variants of the atom-based Weisfeiler–Lehm...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10586267/ https://www.ncbi.nlm.nih.gov/pubmed/37867641 http://dx.doi.org/10.1021/acsomega.3c05212 |