If machines can learn, who needs scientists?

被引:7
作者
Hoch, Jeffrey C. [1 ]
机构
[1] UConn Hlth, Farmington, CT 06030 USA
基金
美国国家卫生研究院;
关键词
Machine learning; Spectrum analysis; Databases; SCIENCE;
D O I
10.1016/j.jmr.2019.07.044
中图分类号
Q5 [生物化学];
学科分类号
071010 ; 081704 ;
摘要
Machine learning has been used in NMR in for decades, but recent developments signal explosive growth is on the horizon. An obstacle to the application of machine learning in NMR is the relative paucity of available training data, despite the existence of numerous public NMR data repositories. Other challenges include the problem of interpreting the results of a machine learning algorithm, and incorporating machine learning into hypothesis-driven research. This perspective imagines the potential of machine learning in NMR and speculates on possible approaches to the hurdles. (C) 2019 Published by Elsevier Inc.
引用
收藏
页码:162 / 166
页数:5
相关论文
共 14 条
[1]  
[Anonymous], The Guardian
[2]   Experimental Protein Structure Verification by Scoring with a Single, Unassigned NMR Spectrum [J].
Courtney, Joseph M. ;
Ye, Qing ;
Nesbitt, Anna E. ;
Tang, Ming ;
Tuttle, Marcus D. ;
Watt, Eric D. ;
Nuzzio, Kristin M. ;
Sperling, Lindsay J. ;
Comellas, Gemma ;
Peterson, Joseph R. ;
Morrissey, James H. ;
Rienstra, Chad M. .
STRUCTURE, 2015, 23 (10) :1958-1966
[3]   SHIFTX2: significantly improved protein chemical shift prediction [J].
Han, Beomsoo ;
Liu, Yifeng ;
Ginzinger, Simon W. ;
Wishart, David S. .
JOURNAL OF BIOMOLECULAR NMR, 2011, 50 (01) :43-57
[4]   Environmental metabolomics with data science for investigating ecosystem homeostasis [J].
Kikuchi, Jun ;
Ito, Kengo ;
Date, Yasuhiro .
PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, 2018, 104 :56-88
[5]   Could Big Data be the end of theory in science?: A few remarks on the epistemology of data-driven science [J].
Mazzocchi, Fulvio .
EMBO REPORTS, 2015, 16 (10) :1250-1255
[6]  
McFarland M., 2016, WASHINGTON POST
[7]  
Moult J, 2014, PROTEINS, V82, P1, DOI 10.1002/prot.24452
[8]   Chemical shifts in molecular solids by machine learning [J].
Paruzzo, Federico M. ;
Hofstetter, Albert ;
Musil, Felix ;
De, Sandip ;
Ceriotti, Michele ;
Emsley, Lyndon .
NATURE COMMUNICATIONS, 2018, 9
[9]  
Popper K., 1957, WORLD PARMENIDES
[10]  
R. F. Service, 2018, SCIENCE