Bianca Mikulasek, Valeria Fonseca Diaz, David Gabauer, Christoph Herwig, Ramin Nikzad-Langerodi
{"title":"多域偏最小二乘回归","authors":"Bianca Mikulasek, Valeria Fonseca Diaz, David Gabauer, Christoph Herwig, Ramin Nikzad-Langerodi","doi":"10.1002/cem.3477","DOIUrl":null,"url":null,"abstract":"<p>This paper introduces the multiple domain-invariant partial least squares (mdi-PLS) method, which generalizes the recently introduced domain-invariant partial least squares method (di-PLS). In contrast to di-PLS which solely allows transferring of knowledge from a single source to a single target domain, the proposed approach enables the incorporation of data from an arbitrary number of domains. Additionally, mdi-PLS offers a high level of flexibility by accepting labeled (supervised) and unlabeled (unsupervised) data to cope with dataset shifts. We demonstrate the application of the mdi-PLS method on a simulated and one real-world dataset. Our results show a clear outperformance of both PLS and di-PLS when data from multiple related domains are available for training multivariate calibration models underpinning the benefit of mdi-PLS.</p>","PeriodicalId":15274,"journal":{"name":"Journal of Chemometrics","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2023-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Partial least squares regression with multiple domains\",\"authors\":\"Bianca Mikulasek, Valeria Fonseca Diaz, David Gabauer, Christoph Herwig, Ramin Nikzad-Langerodi\",\"doi\":\"10.1002/cem.3477\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>This paper introduces the multiple domain-invariant partial least squares (mdi-PLS) method, which generalizes the recently introduced domain-invariant partial least squares method (di-PLS). In contrast to di-PLS which solely allows transferring of knowledge from a single source to a single target domain, the proposed approach enables the incorporation of data from an arbitrary number of domains. Additionally, mdi-PLS offers a high level of flexibility by accepting labeled (supervised) and unlabeled (unsupervised) data to cope with dataset shifts. We demonstrate the application of the mdi-PLS method on a simulated and one real-world dataset. Our results show a clear outperformance of both PLS and di-PLS when data from multiple related domains are available for training multivariate calibration models underpinning the benefit of mdi-PLS.</p>\",\"PeriodicalId\":15274,\"journal\":{\"name\":\"Journal of Chemometrics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2023-03-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemometrics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/cem.3477\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"SOCIAL WORK\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemometrics","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/cem.3477","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"SOCIAL WORK","Score":null,"Total":0}
Partial least squares regression with multiple domains
This paper introduces the multiple domain-invariant partial least squares (mdi-PLS) method, which generalizes the recently introduced domain-invariant partial least squares method (di-PLS). In contrast to di-PLS which solely allows transferring of knowledge from a single source to a single target domain, the proposed approach enables the incorporation of data from an arbitrary number of domains. Additionally, mdi-PLS offers a high level of flexibility by accepting labeled (supervised) and unlabeled (unsupervised) data to cope with dataset shifts. We demonstrate the application of the mdi-PLS method on a simulated and one real-world dataset. Our results show a clear outperformance of both PLS and di-PLS when data from multiple related domains are available for training multivariate calibration models underpinning the benefit of mdi-PLS.
期刊介绍:
The Journal of Chemometrics is devoted to the rapid publication of original scientific papers, reviews and short communications on fundamental and applied aspects of chemometrics. It also provides a forum for the exchange of information on meetings and other news relevant to the growing community of scientists who are interested in chemometrics and its applications. Short, critical review papers are a particularly important feature of the journal, in view of the multidisciplinary readership at which it is aimed.