Sanket Kadulkar, Z. Sherman, V. Ganesan, Thomas M Truskett
{"title":"机器学习辅助材料特性设计。","authors":"Sanket Kadulkar, Z. Sherman, V. Ganesan, Thomas M Truskett","doi":"10.1146/annurev-chembioeng-092220-024340","DOIUrl":null,"url":null,"abstract":"Designing functional materials requires a deep search through multidimensional spaces for system parameters that yield desirable material properties. For cases where conventional parameter sweeps or trial-and-error sampling are impractical, inverse methods that frame design as a constrained optimization problem present an attractive alternative. However, even efficient algorithms require time- and resource-intensive characterization of material properties many times during optimization, imposing a design bottleneck. Approaches that incorporate machine learning can help address this limitation and accelerate the discovery of materials with targeted properties. In this article, we review how to leverage machine learning to reduce dimensionality in order to effectively explore design space, accelerate property evaluation, and generate unconventional material structures with optimal properties. We also discuss promising future directions, including integration of machine learning into multiple stages of a design algorithm and interpretation of machine learning models to understand how design parameters relate to material properties. Expected final online publication date for the Annual Review of Chemical and Biomolecular Engineering, Volume 13 is October 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.","PeriodicalId":8234,"journal":{"name":"Annual review of chemical and biomolecular engineering","volume":"1 1","pages":""},"PeriodicalIF":7.6000,"publicationDate":"2022-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"11","resultStr":"{\"title\":\"Machine Learning-Assisted Design of Material Properties.\",\"authors\":\"Sanket Kadulkar, Z. Sherman, V. Ganesan, Thomas M Truskett\",\"doi\":\"10.1146/annurev-chembioeng-092220-024340\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Designing functional materials requires a deep search through multidimensional spaces for system parameters that yield desirable material properties. For cases where conventional parameter sweeps or trial-and-error sampling are impractical, inverse methods that frame design as a constrained optimization problem present an attractive alternative. However, even efficient algorithms require time- and resource-intensive characterization of material properties many times during optimization, imposing a design bottleneck. Approaches that incorporate machine learning can help address this limitation and accelerate the discovery of materials with targeted properties. In this article, we review how to leverage machine learning to reduce dimensionality in order to effectively explore design space, accelerate property evaluation, and generate unconventional material structures with optimal properties. We also discuss promising future directions, including integration of machine learning into multiple stages of a design algorithm and interpretation of machine learning models to understand how design parameters relate to material properties. Expected final online publication date for the Annual Review of Chemical and Biomolecular Engineering, Volume 13 is October 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.\",\"PeriodicalId\":8234,\"journal\":{\"name\":\"Annual review of chemical and biomolecular engineering\",\"volume\":\"1 1\",\"pages\":\"\"},\"PeriodicalIF\":7.6000,\"publicationDate\":\"2022-01-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"11\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Annual review of chemical and biomolecular engineering\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1146/annurev-chembioeng-092220-024340\",\"RegionNum\":2,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, APPLIED\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Annual review of chemical and biomolecular engineering","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1146/annurev-chembioeng-092220-024340","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, APPLIED","Score":null,"Total":0}
Machine Learning-Assisted Design of Material Properties.
Designing functional materials requires a deep search through multidimensional spaces for system parameters that yield desirable material properties. For cases where conventional parameter sweeps or trial-and-error sampling are impractical, inverse methods that frame design as a constrained optimization problem present an attractive alternative. However, even efficient algorithms require time- and resource-intensive characterization of material properties many times during optimization, imposing a design bottleneck. Approaches that incorporate machine learning can help address this limitation and accelerate the discovery of materials with targeted properties. In this article, we review how to leverage machine learning to reduce dimensionality in order to effectively explore design space, accelerate property evaluation, and generate unconventional material structures with optimal properties. We also discuss promising future directions, including integration of machine learning into multiple stages of a design algorithm and interpretation of machine learning models to understand how design parameters relate to material properties. Expected final online publication date for the Annual Review of Chemical and Biomolecular Engineering, Volume 13 is October 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.
期刊介绍:
The Annual Review of Chemical and Biomolecular Engineering aims to provide a perspective on the broad field of chemical (and related) engineering. The journal draws from disciplines as diverse as biology, physics, and engineering, with development of chemical products and processes as the unifying theme.