Prediction of Molecular Substructure Using Mass Spectral Data Based on Deep Learning
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[1] Stephen Stein,et al. Mass spectral reference libraries: an ever-expanding resource for chemical identification. , 2012, Analytical chemistry.
[2] Yoav Freund,et al. Boosting a weak learning algorithm by majority , 1995, COLT '90.
[3] John C. Clements,et al. A fast, accurate algorithm for the isometric mapping of a developable surface , 1987 .
[4] Imhoi Koo,et al. Wavelet- and Fourier-transform-based spectrum similarity approaches to compound identification in gas chromatography/mass spectrometry. , 2011, Analytical chemistry.
[5] Yoshua Bengio,et al. Why Does Unsupervised Pre-training Help Deep Learning? , 2010, AISTATS.
[6] F W McLafferty,et al. Comparison of algorithms and databases for matching unknown mass spectra , 1998, Journal of the American Society for Mass Spectrometry.
[7] L. Duchene,et al. An Optimal Transformation for Discriminant and Principal Component Analysis , 1988, IEEE Trans. Pattern Anal. Mach. Intell..
[8] Z. Boger. Selection of quasi-optimal inputs in chemometrics modeling by artificial neural network analysis , 2003 .
[9] A. Eghbaldar,et al. Development of neural networks for identification of structural features from mass spectral data. , 1998 .
[10] Leo Breiman,et al. Bagging Predictors , 1996, Machine Learning.
[11] Inderjit S. Dhillon,et al. Information-theoretic metric learning , 2006, ICML '07.
[12] K. Biemann,et al. Identification of mass spectra by computer-searching a file of known spectra , 1971 .
[13] Quoc V. Le,et al. On optimization methods for deep learning , 2011, ICML.
[14] Dimitrios Gunopulos,et al. Large margin nearest neighbor classifiers , 2005, IEEE Transactions on Neural Networks.
[15] Yi-Zeng Liang,et al. Improving the classification accuracy in chemistry via boosting technique , 2004 .
[16] Michael I. Jordan,et al. Distance Metric Learning with Application to Clustering with Side-Information , 2002, NIPS.
[17] K. Varmuza,et al. Feature selection by genetic algorithms for mass spectral classifiers , 2001 .
[18] Tomer Hertz,et al. Learning Distance Functions using Equivalence Relations , 2003, ICML.
[19] A. MacEachren,et al. Sampling and Isometric Mapping of Continuous Geographic Surfaces , 1987 .
[20] Honglak Lee,et al. Unsupervised feature learning for audio classification using convolutional deep belief networks , 2009, NIPS.
[21] Pascal Vincent,et al. Unsupervised Feature Learning and Deep Learning: A Review and New Perspectives , 2012, ArXiv.
[22] O. Fiehn,et al. Mass spectrometry-based metabolic profiling reveals different metabolite patterns in invasive ovarian carcinomas and ovarian borderline tumors. , 2006, Cancer research.
[23] Marc'Aurelio Ranzato,et al. Unsupervised Learning of Invariant Feature Hierarchies with Applications to Object Recognition , 2007, 2007 IEEE Conference on Computer Vision and Pattern Recognition.
[24] Menglong Li,et al. Computer-assisted prediction of pesticide substructure using mass spectra. , 2007, Analytica chimica acta.
[25] Bernhard Schölkopf,et al. Nonlinear Component Analysis as a Kernel Eigenvalue Problem , 1998, Neural Computation.
[26] K. Varmuza,et al. Evaluation of mass spectra from organic compounds assumed to be present in cometary grains. Exploratory data analysis , 2002 .
[27] Daniel Cozzolino,et al. Classification of Tempranillo wines according to geographic origin: combination of mass spectrometry based electronic nose and chemometrics. , 2010, Analytica chimica acta.
[28] D. Scott,et al. Optimization and testing of mass spectral library search algorithms for compound identification , 1994, Journal of the American Society for Mass Spectrometry.
[29] Kurt Varmuza,et al. Mass Spectral Classifiers for Supporting Systematic Structure Elucidation , 1996, J. Chem. Inf. Comput. Sci..
[30] Kilian Q. Weinberger,et al. Distance Metric Learning for Large Margin Nearest Neighbor Classification , 2005, NIPS.
[31] CHUN WEI YAP,et al. PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints , 2011, J. Comput. Chem..
[32] Imhoi Koo,et al. A method of finding optimal weight factors for compound identification in gas chromatography-mass spectrometry , 2012, Bioinform..
[33] Neil A. B. Gray,et al. Computer-assisted structure elucidation , 1986 .
[34] M. Hirai,et al. MassBank: a public repository for sharing mass spectral data for life sciences. , 2010, Journal of mass spectrometry : JMS.
[35] D. Schomburg,et al. GC–MS libraries for the rapid identification of metabolites in complex biological samples , 2005, FEBS letters.