{"title":"A randomized permutation whole-model test heuristic for Self-Validated Ensemble Models (SVEM)","authors":"Andrew T. Karl","doi":"10.1016/j.chemolab.2024.105122","DOIUrl":null,"url":null,"abstract":"<div><p>We introduce a heuristic to test the significance of fit of Self-Validated Ensemble Models (SVEM) against the null hypothesis of a constant response. A SVEM model averages predictions from <em>nBoot</em> fits of a model, applied to fractionally weighted bootstraps of the target dataset. It tunes each fit on a validation copy of the training data, utilizing anti-correlated weights for training and validation. The proposed test computes SVEM predictions centered by the response column mean and normalized by the ensemble variability at each of <span><math><mrow><mi>n</mi><mi>P</mi><mi>o</mi><mi>i</mi><mi>n</mi><mi>t</mi></mrow></math></span> points spaced throughout the factor space. A reference distribution is constructed by refitting the SVEM model to <em>nPerm</em> randomized permutations of the response column and recording the corresponding standardized predictions at the <span><math><mrow><mi>n</mi><mi>P</mi><mi>o</mi><mi>i</mi><mi>n</mi><mi>t</mi></mrow></math></span> points. A reduced-rank singular value decomposition applied to the centered and scaled <span><math><mrow><mi>n</mi><mi>P</mi><mi>e</mi><mi>r</mi><mi>m</mi><mo>×</mo><mi>n</mi><mi>P</mi><mi>o</mi><mi>i</mi><mi>n</mi><mi>t</mi></mrow></math></span> reference matrix is used to calculate the Mahalanobis distance for each of the <em>nPerm</em> permutation results as well as the jackknife (holdout) Mahalanobis distance of the original response column. The process is repeated independently for each response in the experiment, producing a joint graphical summary. We present a simulation driven power analysis and discuss limitations of the test relating to model flexibility and design adequacy. The test maintains the nominal Type I error rate even when the base SVEM model contains more parameters than observations.</p></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"249 ","pages":"Article 105122"},"PeriodicalIF":3.7000,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemometrics and Intelligent Laboratory Systems","FirstCategoryId":"94","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169743924000625","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
引用次数: 0
Abstract
We introduce a heuristic to test the significance of fit of Self-Validated Ensemble Models (SVEM) against the null hypothesis of a constant response. A SVEM model averages predictions from nBoot fits of a model, applied to fractionally weighted bootstraps of the target dataset. It tunes each fit on a validation copy of the training data, utilizing anti-correlated weights for training and validation. The proposed test computes SVEM predictions centered by the response column mean and normalized by the ensemble variability at each of points spaced throughout the factor space. A reference distribution is constructed by refitting the SVEM model to nPerm randomized permutations of the response column and recording the corresponding standardized predictions at the points. A reduced-rank singular value decomposition applied to the centered and scaled reference matrix is used to calculate the Mahalanobis distance for each of the nPerm permutation results as well as the jackknife (holdout) Mahalanobis distance of the original response column. The process is repeated independently for each response in the experiment, producing a joint graphical summary. We present a simulation driven power analysis and discuss limitations of the test relating to model flexibility and design adequacy. The test maintains the nominal Type I error rate even when the base SVEM model contains more parameters than observations.
期刊介绍:
Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines.
Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data.
The journal deals with the following topics:
1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.)
2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered.
3) Development of new software that provides novel tools or truly advances the use of chemometrical methods.
4) Well characterized data sets to test performance for the new methods and software.
The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.