Incorporating Domain Knowledge and Structure-Based Descriptors for Machine Learning: A Case Study of Pd-Catalyzed Sonogashira Reactions

Machine learning has revolutionized information processing for large datasets across various fields. However, its limited interpretability poses a significant challenge when applied to chemistry. In this study, we developed a set of simple molecular representations to capture the structural informat...

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Detalles Bibliográficos
Autores principales: Chan, Kalok, Ta, Long Thanh, Huang, Yong, Su, Haibin, Lin, Zhenyang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10302643/
https://www.ncbi.nlm.nih.gov/pubmed/37375286
http://dx.doi.org/10.3390/molecules28124730

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10302643/
https://www.ncbi.nlm.nih.gov/pubmed/37375286
http://dx.doi.org/10.3390/molecules28124730

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