Literature DB >> 31362904

If machines can learn, who needs scientists?

Jeffrey C Hoch1.   

Abstract

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.
Copyright © 2019. Published by Elsevier Inc.

Entities:  

Keywords:  Databases; Machine learning; Spectrum analysis

Year:  2019        PMID: 31362904      PMCID: PMC6941139          DOI: 10.1016/j.jmr.2019.07.044

Source DB:  PubMed          Journal:  J Magn Reson        ISSN: 1090-7807            Impact factor:   2.229


  9 in total

1.  Could Big Data be the end of theory in science? A few remarks on the epistemology of data-driven science.

Authors:  Fulvio Mazzocchi
Journal:  EMBO Rep       Date:  2015-09-10       Impact factor: 8.807

Review 2.  Environmental metabolomics with data science for investigating ecosystem homeostasis.

Authors:  Jun Kikuchi; Kengo Ito; Yasuhiro Date
Journal:  Prog Nucl Magn Reson Spectrosc       Date:  2017-11-21       Impact factor: 9.795

3.  Protein structural information derived from NMR chemical shift with the neural network program TALOS-N.

Authors:  Yang Shen; Ad Bax
Journal:  Methods Mol Biol       Date:  2015

4.  SHIFTX2: significantly improved protein chemical shift prediction.

Authors:  Beomsoo Han; Yifeng Liu; Simon W Ginzinger; David S Wishart
Journal:  J Biomol NMR       Date:  2011-03-30       Impact factor: 2.835

5.  Critical assessment of methods of protein structure prediction (CASP)--round x.

Authors:  John Moult; Krzysztof Fidelis; Andriy Kryshtafovych; Torsten Schwede; Anna Tramontano
Journal:  Proteins       Date:  2013-12-17

6.  HMDB 4.0: the human metabolome database for 2018.

Authors:  David S Wishart; Yannick Djoumbou Feunang; Ana Marcu; An Chi Guo; Kevin Liang; Rosa Vázquez-Fresno; Tanvir Sajed; Daniel Johnson; Carin Li; Naama Karu; Zinat Sayeeda; Elvis Lo; Nazanin Assempour; Mark Berjanskii; Sandeep Singhal; David Arndt; Yonjie Liang; Hasan Badran; Jason Grant; Arnau Serra-Cayuela; Yifeng Liu; Rupa Mandal; Vanessa Neveu; Allison Pon; Craig Knox; Michael Wilson; Claudine Manach; Augustin Scalbert
Journal:  Nucleic Acids Res       Date:  2018-01-04       Impact factor: 16.971

7.  BioMagResBank.

Authors:  Eldon L Ulrich; Hideo Akutsu; Jurgen F Doreleijers; Yoko Harano; Yannis E Ioannidis; Jundong Lin; Miron Livny; Steve Mading; Dimitri Maziuk; Zachary Miller; Eiichi Nakatani; Christopher F Schulte; David E Tolmie; R Kent Wenger; Hongyang Yao; John L Markley
Journal:  Nucleic Acids Res       Date:  2007-11-04       Impact factor: 16.971

8.  MetaboAnalyst: a web server for metabolomic data analysis and interpretation.

Authors:  Jianguo Xia; Nick Psychogios; Nelson Young; David S Wishart
Journal:  Nucleic Acids Res       Date:  2009-05-08       Impact factor: 16.971

9.  Chemical shifts in molecular solids by machine learning.

Authors:  Federico M Paruzzo; Albert Hofstetter; Félix Musil; Sandip De; Michele Ceriotti; Lyndon Emsley
Journal:  Nat Commun       Date:  2018-10-29       Impact factor: 14.919

  9 in total

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