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Molecular Representation: Going Long on Fingerprints
Chem ( IF 19.1 ) Pub Date : 2020-05-18 , DOI: 10.1016/j.chempr.2020.05.002 Lagnajit Pattanaik , Connor W. Coley
中文翻译:
分子表示法:在指纹上花很长时间
更新日期:2020-05-18
Chem ( IF 19.1 ) Pub Date : 2020-05-18 , DOI: 10.1016/j.chempr.2020.05.002 Lagnajit Pattanaik , Connor W. Coley
Machine learning for chemistry requires a strategy for representing (featurizing) molecules. In this issue of Chem, Sandfort et al. describe an approach that concatenates 24 fingerprint representations into 71,375-dimensional vectors, which are then used for a variety of supervised learning tasks related to chemical reactivity.
中文翻译:
分子表示法:在指纹上花很长时间
化学的机器学习需要一种表示(特征化)分子的策略。在本期Chem中,Sandfort等人。描述一种将24个指纹表示连接到71,375维向量的方法,然后将其用于与化学反应性有关的各种监督学习任务。