{"title":"EXPLICIT ESTIMATION OF DERIVATIVES FROM DATA AND DIFFERENTIAL EQUATIONS BY GAUSSIAN PROCESS REGRESSION","authors":"Hongqiao Wang, Xiang Zhou","doi":"10.1615/INT.J.UNCERTAINTYQUANTIFICATION.2021034382","DOIUrl":null,"url":null,"abstract":"In this work, we employ the Bayesian inference framework to solve the problem of estimating the solution and particularly, its derivatives, which satisfy a known differential equation, from the given noisy and scarce observations of the solution data only. To address the key issue of accuracy and robustness of derivative estimation, we use the Gaussian processes to jointly model the solution, the derivatives, and the differential equation. By regarding the linear differential equation as a linear constraint, a Gaussian process regression with constraint method (GPRC) is developed to improve the accuracy of prediction of derivatives. For nonlinear differential equations, we propose a Picard-iteration-like approximation of linearization around the Gaussian process obtained only from data so that our GPRC can be still iteratively applicable. Besides, a product of experts method is applied to ensure the initial or boundary condition is considered to further enhance the prediction accuracy of the derivatives. We present several numerical results to illustrate the advantages of our new method in comparison to the standard data-driven Gaussian process regression.","PeriodicalId":1,"journal":{"name":"Accounts of Chemical Research","volume":null,"pages":null},"PeriodicalIF":16.4000,"publicationDate":"2020-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"12","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Accounts of Chemical Research","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1615/INT.J.UNCERTAINTYQUANTIFICATION.2021034382","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 12
Abstract
In this work, we employ the Bayesian inference framework to solve the problem of estimating the solution and particularly, its derivatives, which satisfy a known differential equation, from the given noisy and scarce observations of the solution data only. To address the key issue of accuracy and robustness of derivative estimation, we use the Gaussian processes to jointly model the solution, the derivatives, and the differential equation. By regarding the linear differential equation as a linear constraint, a Gaussian process regression with constraint method (GPRC) is developed to improve the accuracy of prediction of derivatives. For nonlinear differential equations, we propose a Picard-iteration-like approximation of linearization around the Gaussian process obtained only from data so that our GPRC can be still iteratively applicable. Besides, a product of experts method is applied to ensure the initial or boundary condition is considered to further enhance the prediction accuracy of the derivatives. We present several numerical results to illustrate the advantages of our new method in comparison to the standard data-driven Gaussian process regression.
期刊介绍:
Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance.
Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.