Machine-Learning Prediction of the Computed Band Gaps of Double Perovskite Materials

<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd"> <html xmlns="http://www.w3.org/1999/xhtml"> <head> <title>Machine-Learning Prediction of the Computed Band Gaps of Double Perovskite Materials</title>  <meta charset="UTF-8"> <meta name="viewport" content="width=device-width, initial-scale=1.0"> <meta http-equiv="X-UA-Compatible" content="ie=edge"> <meta name="title" content="Machine-Learning Prediction of the Computed Band Gaps of Double Perovskite Materials"> <meta name="description" content="Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high computational cost, but also limited accuracy arising from the approximations of the exchange-correlation functional. Surrogate methods based on machine learning have garnered much attention as a viable alternative to bypass these limitations, especially in the prediction of solid-state band gaps, which motivated this research study. Herein, we construct a random forest regression model for band gaps of double perovskite materials, using a dataset of 1306 band gaps computed with the GLLBSC (Gritsenko, van Leeuwen, van Lenthe, and Baerends solid correlation) functional. Among the 20 physical features employed, we find that the bulk modulus, superconductivity temperature, and cation electronegativity exhibit the highest importance scores, consistent with the physics of the underlying electronic structure. Using the top 10 features, a model accuracy of 85.6% with a root mean square error of 0.64 eV is obtained, comparable to previous studies. Our results are significant in the sense that they attest to the potential of machine learning regressions for the rapid screening of promising candidate functional materials"/> <meta name="keywords" content="Machine Learning, Random Forest Regression, Electronic Structure, Computational Material Science"/>   <meta name="dc.title" content=" Machine-Learning Prediction of the Computed Band Gaps of Double Perovskite Materials "> <meta name="citation_authors" content="Junfei Zhang"> <meta name="citation_authors" content="Yueqi Li"> <meta name="citation_authors" content="Xinbo Zhou"> <meta name="dc.type" content="Article"> <meta name="dc.source" content="Computer Science & Information Technology (CS & IT) Vol. 13, No.1"> <meta name="dc.date" content="2023/01/02"> <meta name="dc.identifier" content="10.5121/csit.2023.130102"> <meta name="dc.publisher" content="AIRCC Publishing Corporation"> <meta name="dc.rights" content="http://creativecommons.org/licenses/by/3.0/"> <meta name="dc.format" content="application/pdf"> <meta name="dc.language" content="en"> <meta name="dc.description" content="Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high computational cost, but also limited accuracy arising from the approximations of the exchange-correlation functional. Surrogate methods based on machine learning have garnered much attention as a viable alternative to bypass these limitations, especially in the prediction of solid-state band gaps, which motivated this research study. Herein, we construct a random forest regression model for band gaps of double perovskite materials, using a dataset of 1306 band gaps computed with the GLLBSC (Gritsenko, van Leeuwen, van Lenthe, and Baerends solid correlation) functional. Among the 20 physical features employed, we find that the bulk modulus, superconductivity temperature, and cation electronegativity exhibit the highest importance scores, consistent with the physics of the underlying electronic structure. Using the top 10 features, a model accuracy of 85.6% with a root mean square error of 0.64 eV is obtained, comparable to previous studies. Our results are significant in the sense that they attest to the potential of machine learning regressions for the rapid screening of promising candidate functional materials."/> <meta name="dc.subject" content="Machine Learning"> <meta name="dc.subject" content="Random Forest Regression"> <meta name="dc.subject" content="Electronic Structure"> <meta name="dc.subject" content="Computational Material Science ">   <meta name="prism.publicationName" content="Computer Science & Information Technology (CS & IT) "> <meta name="prism.publicationDate" content="2023/01/02"> <meta name="prism.volume" content="13"> <meta name="prism.number" content="1"> <meta name="prism.section" content="Article"> <meta name="prism.startingPage" content="15">   <meta name="citation_journal_title" content="Computer Science & Information Technology (CS & IT)"> <meta name="citation_publisher" content="AIRCC Publishing Corporation"> <meta name="citation_authors" content="Junfei Zhang, Yueqi Li, and Xinbo Zhou "> <meta name="citation_title" content=" Machine-Learning Prediction of the Computed Band Gaps of Double Perovskite Materials "> <meta name="citation_online_date" content="2023/01/02"> <meta name="citation_issue" content="13"> <meta name="citation_firstpage" content="15"> <meta name="citation_authors" content="Junfei Zhang"> <meta name="citation_authors" content="Yueqi Li"> <meta name="citation_authors" content="Xinbo Zhou"> <meta name="citation_doi" content="10.5121/csit.2023.130102"> <meta name="citation_abstract_html_url" content="http://aircconline.com/csit/abstract/v13n1/csit130102.html"> <meta name="citation_pdf_url" content="https://aircconline.com/csit/papers/vol13/csit130102.pdf">   <meta property="og:site_name" content="AIRCC" /> <meta property="og:type" content="article" /> <meta property="og:url" content="http://aircconline.com/csit/abstract/v13n1/csit130102.html"> <meta property="og:title" content=" Machine-Learning Prediction of the Computed Band Gaps of Double Perovskite Materials "> <meta property="og:description" content="Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high computational cost, but also limited accuracy arising from the approximations of the exchange-correlation functional. Surrogate methods based on machine learning have garnered much attention as a viable alternative to bypass these limitations, especially in the prediction of solid-state band gaps, which motivated this research study. Herein, we construct a random forest regression model for band gaps of double perovskite materials, using a dataset of 1306 band gaps computed with the GLLBSC (Gritsenko, van Leeuwen, van Lenthe, and Baerends solid correlation) functional. Among the 20 physical features employed, we find that the bulk modulus, superconductivity temperature, and cation electronegativity exhibit the highest importance scores, consistent with the physics of the underlying electronic structure. Using the top 10 features, a model accuracy of 85.6% with a root mean square error of 0.64 eV is obtained, comparable to previous studies. Our results are significant in the sense that they attest to the potential of machine learning regressions for the rapid screening of promising candidate functional materials."/>   <meta name="google-site-verification" content="t8rHIcM8EfjIqfQzQ0IdYIiA9JxDD0uUZAitBCzsOIw" /> <meta name="yandex-verification" content="e3d2d5a32c7241f4" />  <link rel="icon" type="image/ico" href="../img/ico.ico"/> <link rel="stylesheet" type="text/css" href="../main1.css" media="screen" /> <style type="text/css"> a{ color:white; text-decoration:none; line-height:20px; } ul li a{ font-weight:bold; color:#000; list-style:none; text-decoration:none; size:10px;} .imagess { height:90px; text-align:left; margin:0px 5px 2px 8px; float:right; border:none; } #left p { font-family: CALIBRI; font-size: 16px; margin-left: 20px; font-weight: 500; } .right { margin-right: 20px; } #button{ float: left; font-size: 14px; margin-left: 10px; height: 28px; width: auto; background-color: #1e86c6; } </style> </head> <body> <div class="font"> <div id="wap"> <div id="page"> <div id="top"> <form action="https://airccj.org/csecfp/library/Search.php" method="get" target="_blank" > <table width="100%" cellspacing="0" cellpadding="0" > <tr class="search_input"> <td width="665" align="right"> </td> <td width="236" > <input name="title" type="text" value="Enter the paper title" class="search_textbox" onclick="if(this.value=='Enter the paper title'){this.value=''}" onblur="if(this.value==''){this.value='Enter the paper title'}" /> </td> <td width="59"> <input type="image" src="../img/go.gif" /> </td> </tr> <tr> <td colspan="3" valign="top"><img src="../img/top1.gif" alt="Academy & Industry Research Collaboration Center (AIRCC)" /></td> </tr> </table> </form> </div> <div id="font-face"> <div id="menu"> <a href="http://airccse.org">Home</a> <a href="http://airccse.org/journal.html">Journals</a> <a href="http://airccse.org/ethics.html">Ethics</a> <a href="http://airccse.org/conference.html">Conferences</a> <a href="http://airccse.org/past.html">Past Events</a> <a href="http://airccse.org/b.html">Submission</a> </div> <div id="content"> <div id="left"> <h2 class="lighter"><font size="2">Volume 13, Number 01, January 2023</font></h2> <h4 style="text-align:center;height:auto;"><a>Machine-Learning Prediction of the Computed Band Gaps of Double Perovskite Materials </a></h4> <h3>  Authors</h3> <p class="#left right" style="text-align:">Junfei Zhang<sup>1</sup>, Yueqi Li<sup>2</sup> and Xinbo Zhou<sup>3</sup>, <sup>1</sup>The University of Melbourne, Australia, <sup>2</sup>Xiamen University, China, <sup>3</sup>Beijing University of Technology, China </p> <h3>  Abstract</h3> <p class="#left right" style="text-align:justify">Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high computational cost, but also limited accuracy arising from the approximations of the exchange-correlation functional. Surrogate methods based on machine learning have garnered much attention as a viable alternative to bypass these limitations, especially in the prediction of solid-state band gaps, which motivated this research study. Herein, we construct a random forest regression model for band gaps of double perovskite materials, using a dataset of 1306 band gaps computed with the GLLBSC (Gritsenko, van Leeuwen, van Lenthe, and Baerends solid correlation) functional. Among the 20 physical features employed, we find that the bulk modulus, superconductivity temperature, and cation electronegativity exhibit the highest importance scores, consistent with the physics of the underlying electronic structure. Using the top 10 features, a model accuracy of 85.6% with a root mean square error of 0.64 eV is obtained, comparable to previous studies. Our results are significant in the sense that they attest to the potential of machine learning regressions for the rapid screening of promising candidate functional materials. </p> <h3>  Keywords</h3> <p class="#left right" style="text-align:justify">Machine Learning, Random Forest Regression, Electronic Structure, Computational Material Science.</p><br> <button type="button" id="button"><a target="_blank" href="/csit/papers/vol13/csit130102.pdf">Full Text</a></button>   <button type="button" id="button"><a href="http://airccse.org/csit/V13N01.html">Volume 13, Number 01</a></button> <br><br><br><br><br> </div> <div id="right"> <div class="menu_right"> <ul> <li id="id"><a href="http://airccse.org/editorial.html">Editorial Board</a></li> <li><a href="http://airccse.org/arch.html">Archives</a></li> <li><a href="http://airccse.org/indexing.html">Indexing</a></li> <li><a href="http://airccse.org/faq.html" target="_blank">FAQ</a></li> </ul> </div> <div class="clear_left"></div> <br> </div> <div class="clear"></div> <div id="footer"> <table width="100%" > <tr> <td width="46%" class="F_menu"><a href="http://airccse.org/subscription.html">Subscription</a> <a href="http://airccse.org/membership.html">Membership</a> <a href="http://airccse.org/cscp.html">AIRCC CSCP</a> <a href="http://airccse.org/acontact.html">Contact Us</a> </td> <td width="54%" align="right"><a href="http://airccse.org/index.php"><img src="/csit/abstract/img/logo.gif" alt="" width="21" height="24" /></a><a href="http://www.facebook.com/AIRCCSE"><img src="/csit/abstract/img/facebook.jpeg" alt="" width="21" height="24" /></a><a href="https://twitter.com/AIRCCFP"><img src="/csit/abstract/img/twitter.jpeg" alt="" width="21" height="24" /></a><a href="http://cfptech.wordpress.com/"><img src="/csit/abstract/img/index1.jpeg" alt="" width="21" height="24" /></a></td> </tr> <tr><td height="25" colspan="2"> <p align="center">All Rights Reserved ® AIRCC</p> </td></tr> </table> </div> </div> </div> </div> </div> </div> </body> </html>

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Machine-Learning Prediction of the Computed Band Gaps of Double Perovskite Materials