A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part I. Search algorithm, theory and simulations

Journal of Chemometrics

Volumn 16, Issue 7, 2002, Pages 339-350

  Baumann, K ^a   Albert, H ^a   Von Korff, M ^a  

^a UNIVERSITY OF WÜRZBURG   (Germany)

Author keywords

Cross validation; PCR; PLS; Tabu search; Variable selection

Indexed keywords

COMPUTATIONAL CHEMISTRY; COMPUTATIONAL EFFICIENCY; LEARNING ALGORITHMS; STATISTICAL METHODS;

CROSS VALIDATION; LATENT VARIABLE; LATENT VARIABLE REGRESSION; OBJECTIVE FUNCTIONS; PCR; PLS; SEARCH ALGORITHMS; SYSTEMATIC EVALUATION; TABU SEARCH ALGORITHMS; VARIABLES SELECTIONS;

TABU SEARCH;

ALGORITHM; ARTICLE; DATA ANALYSIS; EVALUATION; HAZARD ASSESSMENT; MATHEMATICAL COMPUTING; MODEL; PARAMETER; PREDICTION; REGRESSION ANALYSIS; SIMULATION; THEORY; VALIDATION PROCESS;

EID: 0036062152     PISSN: 08869383     EISSN: None     Source Type: Journal    
DOI: 10.1002/cem.730     Document Type: Article

References (65)

1. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
2. Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application
3. The WHIM theory: New 3D molecular descriptors for QSAR in environmental modelling
4. Versatile topological structure descriptor for quantitative structure-property studies
5. Selection of subsets of regression variables
6. Variable selection in QSAR studies. I. An evolutionary algorithm
7. Examination of criteria for local model principal component regression
8. The relationship between variable selection and data augmentation and a method for prediction
9. Cross-validatory choice and assessment of statistical predictions
10. Linear model selection by cross-validation
11. Model selection via multifold cross validation
12. The predictive sample reuse method with applications
13. A comparative study of ordinary cross-validation, v-fold cross-validation and the repeated learning-testing methods
14. Comparative study of different structural descriptors and variable selection approaches using partial least squares in quantitative structure activity relationships
15. A statistical view of some chemometric regression tools
16. Comparison of forward selection, backward elimination, and generalized simulated annealing for variable selection
17. Genetic algorithms as a tool for wavelength selection
18. Evolutionary variable selection in regression and PLS analyses
19. Random correlation in variable selection for multivariate calibration with genetic algorithm
20. Single and domain mode variable selection in 3D QSAR applications
21. Model validation by permutation tests: Applications to variable selection
22. GA strategy for variable selection in QSAR studies: GA-based PLS analysis of calcium channel antagonists
23. Cross-validatory selection of test and validation sets in multivariate calibration and neural networks as applied to spectroscopy
24. 2-guided region selection approach
25. GA strategy for variable selection in QSAR studies: GA-based region selection for CoMFA modeling
26. Genetic algorithms applied to feature selection in PLS regression: How and when to use them
27. Development and validation of a novel variable selection technique with application to multidimensional quantitative structure-activity relationship studies
28. A novel peak-hopping stepwise feature selection method with application to Raman spectroscopy
29. Novel variable selection quantitative structure-property relationship approach based on the k-nearest neighbor principle
30. Predictive ability of regression models. Part I: Standard deviation of prediction errors (SDEP)
31. Predictive ability of regression models. Part II: Selection of the best predictive PLS model
32. Generating optimal linear PLS estimations (GOLPE): An advanced chemometric tool for handling 3D-QSAR problems
33. GOLPE: Philosophy and applications in 3D QSAR
34. Smart region definition: A new way to improve the predictive ability and interpretability of three-dimensional quantitative structure activity relationships
35. Genetic algorithm-based method for selecting wavelengths and model size for use with partial least squares regression: Application to near-infrared spectroscopy
36. Genetic algorithms for large-scale optimization in chemometrics: An application
37. Genetic algorithms as a strategy for feature selection
38. Global optimization by simulated annealing with wavelength selection for ultraviolet-visible spectrophotometry
39. Simulated annealing based optimization algorithms: Fundamentals and wavelength selection applications
40. Tabu search - Part I
41. Tabu search - Part II
42. Fast evaluation of chemical distance by tabu search algorithm
43. A comparison of heuristic search algorithms for molecular docking
44. Restricted random search method based on taboo search in the multiple minima problem
45. A new approach to global optimization
46. Tabu search model selection in multiple regression analysis
47. Submodel selection and evaluation in regression. The X-random case
48. The covariance inflation criterion for adaptive model selection
49. How biased is the apparent error rate of a prediction rule?
50. The little bootstrap and other methods for dimensionality selection in regression: X-fixed prediction error
51. Cp and prediction with many regressors: Comments on Mallows Cp
52. Application of a genetic algorithm to feature selection under full validation conditions and to outlier detection
53. Propagation of measurement errors for the validation of predictions obtained by principal component regression and partial least squares
54. Comparison of algorithms for wavelength selection
55. Prediction-error and its estimation for subset-selected models