{"title":"超越等量信息传递的半局部交互的图原子簇扩展","authors":"Anton Bochkarev, Yury Lysogorskiy, Ralf Drautz","doi":"10.1103/physrevx.14.021036","DOIUrl":null,"url":null,"abstract":"The atomic cluster expansion provides local, complete basis functions that enable efficient parametrization of many-atom interactions. We extend the atomic cluster expansion to incorporate graph basis functions. This naturally leads to representations that enable the efficient description of semilocal interactions in physically and chemically transparent form. Simplification of the graph expansion by tensor decomposition results in an iterative procedure that comprises current message-passing machine learning interatomic potentials. We demonstrate the accuracy and efficiency of the graph atomic cluster expansion for a number of small molecules, clusters, and a general-purpose model for carbon. We further show that the graph atomic cluster expansion scales linearly with the number of neighbors and layer depth of the graph basis functions.","PeriodicalId":20161,"journal":{"name":"Physical Review X","volume":null,"pages":null},"PeriodicalIF":11.6000,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Graph Atomic Cluster Expansion for Semilocal Interactions beyond Equivariant Message Passing\",\"authors\":\"Anton Bochkarev, Yury Lysogorskiy, Ralf Drautz\",\"doi\":\"10.1103/physrevx.14.021036\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The atomic cluster expansion provides local, complete basis functions that enable efficient parametrization of many-atom interactions. We extend the atomic cluster expansion to incorporate graph basis functions. This naturally leads to representations that enable the efficient description of semilocal interactions in physically and chemically transparent form. Simplification of the graph expansion by tensor decomposition results in an iterative procedure that comprises current message-passing machine learning interatomic potentials. We demonstrate the accuracy and efficiency of the graph atomic cluster expansion for a number of small molecules, clusters, and a general-purpose model for carbon. We further show that the graph atomic cluster expansion scales linearly with the number of neighbors and layer depth of the graph basis functions.\",\"PeriodicalId\":20161,\"journal\":{\"name\":\"Physical Review X\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":11.6000,\"publicationDate\":\"2024-06-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Review X\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1103/physrevx.14.021036\",\"RegionNum\":1,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Review X","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1103/physrevx.14.021036","RegionNum":1,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
The atomic cluster expansion provides local, complete basis functions that enable efficient parametrization of many-atom interactions. We extend the atomic cluster expansion to incorporate graph basis functions. This naturally leads to representations that enable the efficient description of semilocal interactions in physically and chemically transparent form. Simplification of the graph expansion by tensor decomposition results in an iterative procedure that comprises current message-passing machine learning interatomic potentials. We demonstrate the accuracy and efficiency of the graph atomic cluster expansion for a number of small molecules, clusters, and a general-purpose model for carbon. We further show that the graph atomic cluster expansion scales linearly with the number of neighbors and layer depth of the graph basis functions.
期刊介绍:
Physical Review X (PRX) stands as an exclusively online, fully open-access journal, emphasizing innovation, quality, and enduring impact in the scientific content it disseminates. Devoted to showcasing a curated selection of papers from pure, applied, and interdisciplinary physics, PRX aims to feature work with the potential to shape current and future research while leaving a lasting and profound impact in their respective fields. Encompassing the entire spectrum of physics subject areas, PRX places a special focus on groundbreaking interdisciplinary research with broad-reaching influence.