利用机器学习预测线增宽的旋转依赖性

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Journal of Molecular Spectroscopy Pub Date : 2024-03-01 DOI:10.1016/j.jms.2024.111901
Elizabeth R. Guest, Jonathan Tennyson, Sergei N. Yurchenko
{"title":"利用机器学习预测线增宽的旋转依赖性","authors":"Elizabeth R. Guest,&nbsp;Jonathan Tennyson,&nbsp;Sergei N. Yurchenko","doi":"10.1016/j.jms.2024.111901","DOIUrl":null,"url":null,"abstract":"<div><p>Correct pressure broadening is essential for modelling radiative transfer in atmospheres, however data are lacking for the many exotic molecules expected in exoplanetary atmospheres. Here we explore modern machine learning methods to mass produce pressure broadening parameters for a large number of molecules in the ExoMol data base. To this end, state-of-the-art machine learning models are used to fit to existing, empirical air-broadening data from the HITRAN database. A computationally cheap method for large-scale production of pressure broadening parameters is developed, which is shown to be reasonably (69%) accurate for unseen active molecules. This method has been used to augment the previously insufficient ExoMol line broadening diet, providing air-broadening data for all ExoMol molecules, so that the ExoMol database has a full and more accurate treatment of line broadening. Suggestions are made for improved air-broadening parameters for species present in atmospheric databases.</p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"401 ","pages":"Article 111901"},"PeriodicalIF":1.4000,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0022285224000286/pdfft?md5=bb9e0d35ca6f02e39044595f28bd089d&pid=1-s2.0-S0022285224000286-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Predicting the rotational dependence of line broadening using machine learning\",\"authors\":\"Elizabeth R. Guest,&nbsp;Jonathan Tennyson,&nbsp;Sergei N. Yurchenko\",\"doi\":\"10.1016/j.jms.2024.111901\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Correct pressure broadening is essential for modelling radiative transfer in atmospheres, however data are lacking for the many exotic molecules expected in exoplanetary atmospheres. Here we explore modern machine learning methods to mass produce pressure broadening parameters for a large number of molecules in the ExoMol data base. To this end, state-of-the-art machine learning models are used to fit to existing, empirical air-broadening data from the HITRAN database. A computationally cheap method for large-scale production of pressure broadening parameters is developed, which is shown to be reasonably (69%) accurate for unseen active molecules. This method has been used to augment the previously insufficient ExoMol line broadening diet, providing air-broadening data for all ExoMol molecules, so that the ExoMol database has a full and more accurate treatment of line broadening. Suggestions are made for improved air-broadening parameters for species present in atmospheric databases.</p></div>\",\"PeriodicalId\":16367,\"journal\":{\"name\":\"Journal of Molecular Spectroscopy\",\"volume\":\"401 \",\"pages\":\"Article 111901\"},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2024-03-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S0022285224000286/pdfft?md5=bb9e0d35ca6f02e39044595f28bd089d&pid=1-s2.0-S0022285224000286-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Spectroscopy\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022285224000286\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Spectroscopy","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022285224000286","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
引用次数: 0

摘要

正确的压力展宽对于大气中的辐射传递建模至关重要,然而,对于系外行星大气中的许多外来分子,却缺乏相关数据。在此,我们探索了现代机器学习方法,以大量生成 ExoMol 数据库中大量分子的压力展宽参数。为此,我们使用了最先进的机器学习模型来拟合来自 HITRAN 数据库的现有经验空气展宽数据。开发出了一种计算成本低廉的大规模生成压力展宽参数的方法,该方法对于未见过的活性分子具有相当高的准确度(69%)。这种方法被用来扩充以前不足的 ExoMol 线展宽数据,为所有 ExoMol 分子提供空气展宽数据,从而使 ExoMol 数据库对线展宽进行了全面和更准确的处理。建议改进大气数据库中存在的物种的空气展宽参数。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

摘要图片

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
Predicting the rotational dependence of line broadening using machine learning

Correct pressure broadening is essential for modelling radiative transfer in atmospheres, however data are lacking for the many exotic molecules expected in exoplanetary atmospheres. Here we explore modern machine learning methods to mass produce pressure broadening parameters for a large number of molecules in the ExoMol data base. To this end, state-of-the-art machine learning models are used to fit to existing, empirical air-broadening data from the HITRAN database. A computationally cheap method for large-scale production of pressure broadening parameters is developed, which is shown to be reasonably (69%) accurate for unseen active molecules. This method has been used to augment the previously insufficient ExoMol line broadening diet, providing air-broadening data for all ExoMol molecules, so that the ExoMol database has a full and more accurate treatment of line broadening. Suggestions are made for improved air-broadening parameters for species present in atmospheric databases.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
CiteScore
2.70
自引率
21.40%
发文量
94
审稿时长
29 days
期刊介绍: The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.
期刊最新文献
High resolution laser diode spectroscopy of the hot bands of C2HD in the first overtone region of C-H stretching Buffer-gas cooling of hydrogen cyanide quantified by cavity-ringdown spectroscopy Pure rotational spectroscopic measurements on the electronic ground states of Hafnium monosulfide and Thorium monosulfide in highly excited vibrational states Isotopic species, vibrational states and nuclear quadrupole splitting in CH2Cl2 from rotational spectroscopy at 8–18 GHz Editorial Board
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1