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Learning to Make Chemical Predictions: the Interplay of Feature Representation, Data, and Machine Learning Methods

Recently supervised machine learning has been ascending in providing new predictive approaches for chemical, biological and materials sciences applications. In this Perspective we focus on the interplay of machine learning method with the chemically motivated descriptors and the size and type of dat...

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Detalhes bibliográficos
Publicado no:Chem
Main Authors: Haghighatlari, Mojtaba, Li, Jie, Heidar-Zadeh, Farnaz, Liu, Yuchen, Guan, Xingyi, Head-Gordon, Teresa
Formato: Artigo
Idioma:Inglês
Publicado em: 2020
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Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7373218/
https://ncbi.nlm.nih.gov/pubmed/32695924
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.chempr.2020.05.014
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