{"title":"一种基于提交者的方法,用于统一采样罕见的反应事件。","authors":"","doi":"10.1038/s43588-025-00825-6","DOIUrl":null,"url":null,"abstract":"Enhanced sampling methods aim to simulate rare physical and chemical reactive processes involving transitions between long-lived states. Existing methods often disproportionally sample either metastable or transition states. A machine-learning approach combines the strengths of these two cases to characterize entire rare events with the same thoroughness in a single calculation.","PeriodicalId":74246,"journal":{"name":"Nature computational science","volume":"5 7","pages":"522-523"},"PeriodicalIF":18.3000,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A committor-based method to uniformly sample rare reactive events\",\"authors\":\"\",\"doi\":\"10.1038/s43588-025-00825-6\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Enhanced sampling methods aim to simulate rare physical and chemical reactive processes involving transitions between long-lived states. Existing methods often disproportionally sample either metastable or transition states. A machine-learning approach combines the strengths of these two cases to characterize entire rare events with the same thoroughness in a single calculation.\",\"PeriodicalId\":74246,\"journal\":{\"name\":\"Nature computational science\",\"volume\":\"5 7\",\"pages\":\"522-523\"},\"PeriodicalIF\":18.3000,\"publicationDate\":\"2025-06-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Nature computational science\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.nature.com/articles/s43588-025-00825-6\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Nature computational science","FirstCategoryId":"1085","ListUrlMain":"https://www.nature.com/articles/s43588-025-00825-6","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS","Score":null,"Total":0}
A committor-based method to uniformly sample rare reactive events
Enhanced sampling methods aim to simulate rare physical and chemical reactive processes involving transitions between long-lived states. Existing methods often disproportionally sample either metastable or transition states. A machine-learning approach combines the strengths of these two cases to characterize entire rare events with the same thoroughness in a single calculation.