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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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書誌詳細
出版年:Chem
主要な著者: Haghighatlari, Mojtaba, Li, Jie, Heidar-Zadeh, Farnaz, Liu, Yuchen, Guan, Xingyi, Head-Gordon, Teresa
フォーマット: Artigo
言語:Inglês
出版事項: 2020
主題:
オンライン・アクセス: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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