{"id":35289,"date":"2024-12-22T10:59:53","date_gmt":"2024-12-22T02:59:53","guid":{"rendered":"https:\/\/17aitech.com\/?p=35289"},"modified":"2024-12-22T10:59:53","modified_gmt":"2024-12-22T02:59:53","slug":"%e5%88%86%e5%ad%90%e5%a4%a7%e6%a8%a1%e5%9e%8b%e5%8d%87%e7%ba%a7%ef%bc%8cuni-mol%e5%8a%a0%e9%80%9f%e9%87%8f%e5%ad%90%e5%8c%96%e5%ad%a6%e5%b1%9e%e6%80%a7%e9%a2%84%e6%b5%8b%ef%bc%8c%e6%b7%b1%e5%8a%bf","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=35289","title":{"rendered":"\u5206\u5b50\u5927\u6a21\u578b\u5347\u7ea7\uff0cUni-Mol+\u52a0\u901f\u91cf\u5b50\u5316\u5b66\u5c5e\u6027\u9884\u6d4b\uff0c\u6df1\u52bf\u79d1\u6280\u3001\u5317\u5927\u7814\u7a76\u767bNature\u5b50\u520a"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-08-27-3\" target=\"_blank\">\u5206\u5b50\u5927\u6a21\u578b\u5347\u7ea7\uff0cUni-Mol+\u52a0\u901f\u91cf\u5b50\u5316\u5b66\u5c5e\u6027\u9884\u6d4b\uff0c\u6df1\u52bf\u79d1\u6280\u3001\u5317\u5927\u7814\u7a76\u767bNature\u5b50\u520a<\/a><\/p>\n<section><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-5f352cf9b5a3f8070f339be7037c822c.jpeg\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-5f352cf9b5a3f8070f339be7037c822c.jpeg\"><\/a><\/section>\n<p>\u7f16\u8f91 |\u00a0KX<\/p>\n<p>Uni-Mol \u662f<mark data-id=\"47dd81ce-a688-4128-8944-6a46f8b46a26\" data-type=\"institutions\">\u6df1\u52bf\u79d1\u6280<\/mark>\u4e8e 2022 \u5e74\u53d1\u5e03\u7684\u4e00\u6b3e\u57fa\u4e8e\u5206\u5b50\u4e09\u7ef4\u7ed3\u6784\u7684\u901a\u7528\u5927\u6a21\u578b\uff0c\u5176\u6027\u80fd\u4f18\u8d8a\u3001\u6a21\u578b\u6cdb\u5316\u80fd\u529b\u5f3a\uff0c\u5728\u5c0f\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u3001\u86cb\u767d\u9776\u70b9\u9884\u6d4b\u3001\u91cf\u5b50\u5316\u5b66\u6027\u8d28\u9884\u6d4b\u3001MOF \u6750\u6599\u5438\u9644\u6027\u80fd\u9884\u6d4b\u7b49\u4efb\u52a1\u4e0a\u90fd\u8d85\u8d8a\u4e86\u73b0\u6709\u7684\u89e3\u51b3\u65b9\u6848\u3002<\/p>\n<p>\u4eca\u5e74 3 \u6708\uff0c<mark data-id=\"47dd81ce-a688-4128-8944-6a46f8b46a26\" data-type=\"institutions\">\u6df1\u52bf\u79d1\u6280<\/mark>\u4e0e<mark data-id=\"4349d6b9-40ff-4e23-a237-f9ace91c6c81\" data-type=\"institutions\">\u6e05\u534e\u5927\u5b66<\/mark>\u7b49\u5408\u4f5c\uff0c<a data-itemshowtype=\"0\" data-linktype=\"2\" href=\"http:\/\/mp.weixin.qq.com\/s?__biz=MzI3MjM3ODk0NQ==&amp;mid=2247499472&amp;idx=1&amp;sn=84a2a09aca208be59f78deab4f00f1fd&amp;chksm=eb31c3fedc464ae8557968d354babb2e9ea498a99ca15e872d4490458e12b0d8935b0f943d3c&amp;scene=21#wechat_redirect\" target=\"_blank\">\u63d0\u51fa\u57fa\u4e8e Uni-Mol \u7684\u9886\u57df\u4e13\u5c5e\u6a21\u578b Uni-MOF\uff0c<\/a>\u7528\u4e8e\u9884\u6d4b\u5404\u7c7b\u5de5\u51b5\u4e0b\u7eb3\u7c73\u591a\u5b54\u6750\u6599\u5bf9\u5404\u7c7b\u6c14\u4f53\u7684\u5438\u9644\u6027\u80fd\uff0c\u9884\u6d4b\u7cbe\u5ea6\u9ad8\u8fbe 0.98\u3002<\/p>\n<p>\u8fd1\u65e5\uff0c<mark data-id=\"47dd81ce-a688-4128-8944-6a46f8b46a26\" data-type=\"institutions\">\u6df1\u52bf\u79d1\u6280<\/mark>\u4e0e<mark data-id=\"0fa34865-bbff-4cad-b557-49cf48b4542e\" data-type=\"institutions\">\u5317\u4eac\u5927\u5b66<\/mark>\u5408\u4f5c\uff0c\u63a8\u51fa\u65b0\u4e00\u4ee3\u6a21\u578b Uni-Mol+\uff0c\u8fed\u4ee3\u5347\u7ea7\u540e\u7684\u6a21\u578b\u62e5\u6709\u66f4\u5927\u7684<mark data-id=\"2e982b73-88e2-41e8-a430-f7ae5a9af4bf\" data-type=\"concepts\">\u53c2\u6570<\/mark>\u91cf\uff0c\u66f4\u591a\u7684\u9884\u8bad\u7ec3\u6570\u636e\u91cf\uff0c\u5e76\u5c55\u73b0\u51fa\u66f4\u5f3a\u5927\u7684\u901a\u7528\u6027\u3002<\/p>\n<p>Uni-Mol+ \u662f\u4e00\u79cd\u5229\u7528 3D \u6784\u8c61\u8fdb\u884c\u7cbe\u786e\u91cf\u5b50\u5316\u5b66\u5c5e\u6027\u9884\u6d4b\u7684<mark data-id=\"01946acc-d031-4c0e-909c-f062643b7273\" data-type=\"tech_methods\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u65b9\u6cd5\u3002<mark data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\" data-type=\"concepts\">\u57fa\u51c6<\/mark>\u6d4b\u8bd5\u7ed3\u679c\u8868\u660e\uff0cUni-Mol+ \u663e\u8457\u63d0\u9ad8\u4e86\u5404\u79cd\u6570\u636e\u96c6\u4e2d QC \u5c5e\u6027\u9884\u6d4b\u7684\u51c6\u786e\u6027\u3002<\/p>\n<p>\u76f8\u5173\u7814\u7a76\u4ee5\u300c<em>Data-driven quantum chemical property prediction leveraging 3D conformations with Uni-Mol+<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 8 \u6708 19 \u65e5\u53d1\u5e03\u5728\u300a<em>Nature Communications<\/em>\u300b\u4e0a\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-39c4cc56453e4dce916d7c6110e83483.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-39c4cc56453e4dce916d7c6110e83483.png\"><\/a><\/p>\n<section>\u8bba\u6587\u94fe\u63a5\uff1a<em>https:\/\/www.nature.com\/articles\/s41467-024-51321-w<\/em><\/section>\n<p>\u91cf\u5b50\u5316\u5b66 (QC) \u6027\u8d28\u9884\u6d4b\u5bf9\u4e8e\u8ba1\u7b97\u6750\u6599\u548c\u836f\u7269\u8bbe\u8ba1\u81f3\u5173\u91cd\u8981\uff0c\u4f46\u4f9d\u8d56\u4e8e\u6602\u8d35\u7684\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\uff0c\u5982\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba (DFT)\u3002<\/p>\n<p><mark data-id=\"01946acc-d031-4c0e-909c-f062643b7273\" data-type=\"tech_methods\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u65b9\u6cd5\u4f7f\u7528 1D SMILES \u6216 2D \u56fe\u4f5c\u4e3a\u8f93\u5165\u6765\u52a0\u901f\u8fd9\u4e00\u8fc7\u7a0b\uff0c\u4f46\u96be\u4ee5\u5b9e\u73b0\u9ad8\u7cbe\u5ea6\uff0c\u56e0\u4e3a\u5927\u591a\u6570 QC \u6027\u8d28\u90fd\u4f9d\u8d56\u4e8e\u7cbe\u7ec6\u7684 3D \u5206\u5b50\u5e73\u8861\u6784\u8c61\u3002<\/p>\n<p>\u4e3a\u4e86\u5e94\u5bf9\u8fd9\u4e00\u6311\u6218\uff0c<mark data-id=\"47dd81ce-a688-4128-8944-6a46f8b46a26\" data-type=\"institutions\">\u6df1\u52bf\u79d1\u6280<\/mark>\u63d0\u51fa\u4e86\u4e00\u79cd\u540d\u4e3a Uni-Mol+ \u7684\u65b9\u6cd5\u3002<\/p>\n<p>Uni-Mol+ \u51ed\u501f\u7cbe\u5fc3\u8bbe\u8ba1\u7684\u6a21\u578b\u4e3b\u5e72\u548c\u8bad\u7ec3\u7b56\u7565\uff0c\u5728\u5404\u9879<mark data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\" data-type=\"concepts\">\u57fa\u51c6<\/mark>\u6d4b\u8bd5\u4e2d\u8868\u73b0\u51fa\u4f18\u5f02\u7684\u6027\u80fd\u3002<\/p>\n<p><strong>\u7814\u7a76\u7684\u4e3b\u8981\u8d21\u732e\u53ef\u4ee5\u6982\u62ec\u5982\u4e0b\uff1a<\/strong><\/p>\n<ul>\n<li>\n<section>\u7814\u7a76\u4eba\u5458\u5229\u7528\u4ece RDKit \u751f\u6210\u7684\u6784\u8c61\u5230 DFT \u5e73\u8861\u6784\u8c61\u7684\u6784\u8c61\u4f18\u5316\uff0c\u5f00\u53d1\u4e86\u4e00\u79cd\u7528\u4e8e QC \u5c5e\u6027\u9884\u6d4b\u7684\u65b0\u8303\u4f8b\u3002<\/section>\n<\/li>\n<li>\n<section>\u901a\u8fc7\u751f\u6210\u4f2a\u8f68\u8ff9\uff08pseudo trajectory\uff09\u5e76\u4ece\u4e2d\u91c7\u6837\u7b56\u7565\uff0c\u57fa\u4e8e\u4f2f\u52aa\u5229\u5206\u5e03\u548c\u5747\u5300\u5206\u5e03\u7684\u6df7\u5408\uff0c\u521b\u5efa\u4e86\u4e00\u79cd\u7528\u4e8e 3D \u6784\u8c61\u4f18\u5316\u7684\u65b0\u8bad\u7ec3\u7b56\u7565\u3002<\/section>\n<\/li>\n<li>\n<section>Uni-Mol+ \u7684\u6574\u4e2a\u6846\u67b6\u5177\u6709\u91cd\u8981\u7684\u7ecf\u9a8c\u4ef7\u503c\uff0c\u56e0\u4e3a\u5b83\u5728\u4e24\u4e2a\u5e7f\u53d7\u8ba4\u53ef\u7684<mark data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\" data-type=\"concepts\">\u57fa\u51c6<\/mark> PCQM4MV2 \u548c Open Catalyst 2020 (OC20) \u4e0a\u7684\u6027\u80fd\u660e\u663e\u4f18\u4e8e\u4e4b\u524d\u7684\u7814\u7a76\u3002<\/section>\n<\/li>\n<\/ul>\n<div id=\"ez-toc-container\" class=\"ez-toc-v2_0_85 ez-toc-wrap-left-text counter-hierarchy ez-toc-counter ez-toc-light-blue ez-toc-container-direction\">\n<div class=\"ez-toc-title-container\">\n<p class=\"ez-toc-title\" style=\"cursor:inherit\">\u6587\u7ae0\u76ee\u5f55<\/p>\n<span class=\"ez-toc-title-toggle\"><a href=\"#\" class=\"ez-toc-pull-right ez-toc-btn ez-toc-btn-xs ez-toc-btn-default ez-toc-toggle\" aria-label=\"Toggle Table of Content\"><span class=\"ez-toc-js-icon-con\"><span class=\"\"><span class=\"eztoc-hide\" style=\"display:none;\">Toggle<\/span><span class=\"ez-toc-icon-toggle-span\"><svg style=\"fill: #999;color:#999\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\" class=\"list-377408\" width=\"20px\" height=\"20px\" viewBox=\"0 0 24 24\" fill=\"none\"><path d=\"M6 6H4v2h2V6zm14 0H8v2h12V6zM4 11h2v2H4v-2zm16 0H8v2h12v-2zM4 16h2v2H4v-2zm16 0H8v2h12v-2z\" fill=\"currentColor\"><\/path><\/svg><svg style=\"fill: #999;color:#999\" class=\"arrow-unsorted-368013\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"10px\" height=\"10px\" viewBox=\"0 0 24 24\" version=\"1.2\" baseProfile=\"tiny\"><path d=\"M18.2 9.3l-6.2-6.3-6.2 6.3c-.2.2-.3.4-.3.7s.1.5.3.7c.2.2.4.3.7.3h11c.3 0 .5-.1.7-.3.2-.2.3-.5.3-.7s-.1-.5-.3-.7zM5.8 14.7l6.2 6.3 6.2-6.3c.2-.2.3-.5.3-.7s-.1-.5-.3-.7c-.2-.2-.4-.3-.7-.3h-11c-.3 0-.5.1-.7.3-.2.2-.3.5-.3.7s.1.5.3.7z\"\/><\/svg><\/span><\/span><\/span><\/a><\/span><\/div>\n<nav><ul class='ez-toc-list ez-toc-list-level-1 ' ><li class='ez-toc-page-1 ez-toc-heading-level-1'><a class=\"ez-toc-link ez-toc-heading-1\" href=\"https:\/\/17aitech.com\/?p=35289\/#Uni-Mol_%E6%A6%82%E8%BF%B0\" >Uni-Mol+ \u6982\u8ff0<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-1'><a class=\"ez-toc-link ez-toc-heading-2\" href=\"https:\/\/17aitech.com\/?p=35289\/#%E5%9F%BA%E5%87%86%E6%B5%8B%E8%AF%95\" >\u57fa\u51c6\u6d4b\u8bd5<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-1'><a class=\"ez-toc-link ez-toc-heading-3\" href=\"https:\/\/17aitech.com\/?p=35289\/#%E6%B6%88%E8%9E%8D%E7%A0%94%E7%A9%B6\" >\u6d88\u878d\u7814\u7a76<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-1'><a class=\"ez-toc-link ez-toc-heading-4\" href=\"https:\/\/17aitech.com\/?p=35289\/#%E6%9E%84%E8%B1%A1%E5%AD%A6%E4%B9%A0%E7%9A%84%E5%8F%AF%E8%A7%86%E5%8C%96%E5%88%86%E6%9E%90\" >\u6784\u8c61\u5b66\u4e60\u7684\u53ef\u89c6\u5316\u5206\u6790<\/a><\/li><\/ul><\/nav><\/div>\n<h1><span class=\"ez-toc-section\" id=\"Uni-Mol_%E6%A6%82%E8%BF%B0\"><\/span><strong>Uni-Mol+ \u6982\u8ff0<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u5bf9\u4e8e\u4efb\u4f55\u5206\u5b50\uff0cUni-Mol+ \u9996\u5148\u901a\u8fc7\u5ec9\u4ef7\u65b9\u6cd5\uff08\u4f8b\u5982\u6765\u81ea RDKit \u548c OpenBabel \u7684\u57fa\u4e8e\u6a21\u677f\u7684\u65b9\u6cd5\uff09\u83b7\u5f97\u539f\u59cb 3D \u6784\u8c61\u3002\u7136\u540e\uff0c\u5b83\u901a\u8fc7\u539f\u59cb\u6784\u8c61\u7684\u8fed\u4ee3\u66f4\u65b0\u8fc7\u7a0b\u5b66\u4e60\u76ee\u6807\u6784\u8c61\uff0c\u5373\u7531 DFT \u4f18\u5316\u7684\u5e73\u8861\u6784\u8c61\u3002\u5728\u6700\u540e\u4e00\u6b65\u4e2d\uff0c\u6839\u636e\u5b66\u4e60\u5230\u7684\u6784\u8c61\u9884\u6d4b QC \u5c5e\u6027\u3002<\/p>\n<p>\u4e3a\u4e86\u6709\u6548\u5730\u5b66\u4e60\u8fd9\u4e2a\u6784\u8c61\u66f4\u65b0\u8fc7\u7a0b\uff0c\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86\u4e00\u4e2a\u53cc\u8f68 Transformer \u6a21\u578b\u4e3b\u5e72\u548c\u4e00\u79cd\u65b0\u9896\u7684\u8bad\u7ec3\u65b9\u6cd5\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-425726021217904be75564cd04f104ef.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-425726021217904be75564cd04f104ef.png\"><\/a><\/p>\n<section>\u56fe 1\uff1aUni-Mol+ \u7684\u6574\u4f53\u67b6\u6784\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>Uni-Mol+ \u7684\u6a21\u578b\u4e3b\u5e72\u662f\u4e00\u4e2a\u53cc\u8f68 Transformer\uff0c\u7531\u4e00\u4e2a\u539f\u5b50\u8868\u793a\u8f68\u9053\u548c\u4e00\u4e2a\u5bf9\u8868\u793a\u8f68\u9053\u7ec4\u6210\u3002<\/p>\n<p>\u4e0e\u4e4b\u524d Uni-Mol \u4e2d\u4f7f\u7528\u7684 Transformer \u4e3b\u5e72\u76f8\u6bd4\uff0c\u8fdb\u884c\u4e86\u4e24\u9879\u91cd\u5927\u66f4\u65b0\uff1a<\/p>\n<p>\uff081\uff09\u901a\u8fc7\u539f\u5b50\u8868\u793a\u7684\u5916\u79ef\uff08\u79f0\u4e3a OuterProduct\uff09\u589e\u5f3a\u5bf9\u8868\u793a\uff0c\u8fdb\u884c\u539f\u5b50\u5230\u5bf9\u7684\u901a\u4fe1\uff0c\u5e76\u4f7f\u7528\u4e09\u89d2\u7b97\u5b50\uff08\u79f0\u4e3a TriangularUpdate\uff09\u6765\u589e\u5f3a 3D \u51e0\u4f55\u4fe1\u606f\u3002\u8fd9\u4e24\u4e2a\u7b97\u5b50\u5728 <mark data-id=\"c91750dd-3ddd-49bf-8f95-7ab4bc48a526\" data-type=\"tech_methods\">AlphaFold<\/mark>2 \u4e2d\u88ab\u8bc1\u660e\u662f\u6709\u6548\u7684\u3002<\/p>\n<p>\uff082\uff09\u91c7\u7528\u8fed\u4ee3\u8fc7\u7a0b\u4e0d\u65ad\u66f4\u65b0 3D \u5750\u6807\u4ee5\u8fbe\u5230\u5e73\u8861\u6784\u8c61\u3002\u4f7f\u7528 R \u8868\u793a\u6784\u8c61\u4f18\u5316\u7684 rounds\u00a0\u6570\u3002<\/p>\n<p>\u4e3a\u4e86\u5b66\u4e60\u6784\u8c61\u66f4\u65b0\u8fc7\u7a0b\uff0c\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86\u4e00\u79cd\u65b0\u9896\u7684\u8bad\u7ec3\u7b56\u7565\u3002\u4ece RDKit \u751f\u6210\u7684\u539f\u59cb\u6784\u8c61\u548c DFT \u5e73\u8861\u6784\u8c61\u4e4b\u95f4\u7684\u8f68\u8ff9\u4e2d\u91c7\u6837\u6784\u8c61\uff0c\u5e76\u4f7f\u7528\u91c7\u6837\u7684\u6784\u8c61\u4f5c\u4e3a\u8f93\u5165\u6765\u9884\u6d4b\u5e73\u8861\u6784\u8c61\u3002\u5fc5\u987b\u6ce8\u610f\u7684\u662f\uff0c\u5728\u8bb8\u591a\u6570\u636e\u96c6\u4e2d\uff0c\u5b9e\u9645\u8f68\u8ff9\u901a\u5e38\u662f\u672a\u77e5\u7684\uff1b\u56e0\u6b64\uff0c\u7814\u7a76\u4eba\u5458\u4f7f\u7528\u4e00\u79cd\u5047\u5b9a\u4e24\u4e2a\u6784\u8c61\u4e4b\u95f4\u5b58\u5728\u7ebf\u6027\u8fc7\u7a0b\u7684\u4f2a\u8f68\u8ff9\u3002<\/p>\n<p>\u6b64\u5916\uff0c\u8fd8\u8bbe\u8ba1\u4e86\u4e00\u79cd\u91c7\u6837\u7b56\u7565\uff0c\u7528\u4e8e\u4ece\u4f2a\u8f68\u8ff9\u4e2d\u83b7\u53d6\u6784\u8c61\uff0c\u4f5c\u4e3a\u6a21\u578b\u5728\u8bad\u7ec3\u671f\u95f4\u7684\u8f93\u5165\u3002\u8be5\u7b56\u7565\u6df7\u5408\u4f7f\u7528\u4f2f\u52aa\u5229\u5206\u5e03\u548c\u5747\u5300\u5206\u5e03\u3002\u4f2f\u52aa\u5229\u5206\u5e03\u89e3\u51b3\u4e86 (1) \u8bad\u7ec3\u548c\u63a8\u7406\u4e4b\u95f4\u7684\u5206\u5e03\u8f6c\u53d8\uff0c\u4ee5\u53ca (2) \u589e\u5f3a\u4e86\u4ece\u5e73\u8861\u6784\u8c61\u5230 QC \u5c5e\u6027\u7684\u7cbe\u786e<mark data-id=\"8ec6a68f-ad96-4b85-ab72-6f8931886922\" data-type=\"concepts\">\u6620\u5c04<\/mark>\u7684\u5b66\u4e60\u3002\u540c\u65f6\uff0c\u5747\u5300\u5206\u5e03\u751f\u6210\u989d\u5916\u7684\u4e2d\u95f4\u72b6\u6001\u4f5c\u4e3a\u6a21\u578b\u8f93\u5165\uff0c\u6709\u6548\u5730\u589e\u5f3a\u4e86\u8f93\u5165\u6784\u8c61\u3002<\/p>\n<h1><span class=\"ez-toc-section\" id=\"%E5%9F%BA%E5%87%86%E6%B5%8B%E8%AF%95\"><\/span><strong><mark data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\" data-type=\"concepts\">\u57fa\u51c6<\/mark>\u6d4b\u8bd5<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u7814\u7a76\u4eba\u5458\u5728\u4e24\u4e2a\u5927\u89c4\u6a21\u6570\u636e\u96c6<mark data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\" data-type=\"concepts\">\u57fa\u51c6<\/mark> PCQM4MV2 \u548c Open Catalyst 2020 (OC20) \u4e0a\u8bc4\u4f30\u4e86 Uni-Mol+ \u7684\u6027\u80fd\u3002<\/p>\n<p>\u9996\u5148\uff0c\u5c06\u4e4b\u524d\u63d0\u4ea4\u7ed9 PCQM4MV2 \u6392\u884c\u699c\u7684\u6a21\u578b\u4f5c\u4e3a<mark data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\" data-type=\"concepts\">\u57fa\u51c6<\/mark>\u3002\u9664\u4e86\u9ed8\u8ba4\u7684 12 \u5c42\u6a21\u578b\u5916\uff0c\u7814\u7a76\u4eba\u5458\u8fd8\u8bc4\u4f30\u4e86 Uni-Mol+ \u7684\u6027\u80fd\uff0c\u5176\u4e24\u4e2a\u53d8\u4f53\u5206\u522b\u7531 6 \u5c42\u548c 18 \u5c42\u7ec4\u6210\u3002\u8fd9\u65e8\u5728\u63a2\u7d22\u5f53\u6a21\u578b<mark data-id=\"2e982b73-88e2-41e8-a430-f7ae5a9af4bf\" data-type=\"concepts\">\u53c2\u6570<\/mark>\u5927\u5c0f\u6539\u53d8\u65f6\u6a21\u578b\u6027\u80fd\u5982\u4f55\u53d8\u5316\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-130ff1deb25aea0e4469f2f8361bc545.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-130ff1deb25aea0e4469f2f8361bc545.png\"><\/a><\/p>\n<p>\u7ed3\u679c\u5982\u4e0b\uff1a<\/p>\n<p>\uff081\uff09Uni-Mol+ \u5728\u5355\u6a21\u578b\u6027\u80fd\u9a8c\u8bc1\u6570\u636e\u4e0a\u6bd4\u4e4b\u524d\u7684\u00a0SOTA \u9ad8\u51fa 0.0079\uff0c\u76f8\u5bf9\u63d0\u9ad8\u4e86 11.4%\u3002<\/p>\n<p>\uff082\uff09Uni-Mol+ \u7684\u6240\u6709\u4e09\u79cd\u53d8\u4f53\u90fd\u6bd4\u4e4b\u524d\u7684\u57fa\u7ebf\u8868\u73b0\u51fa\u663e\u8457\u7684\u6027\u80fd\u63d0\u5347\u3002\uff083\uff09\u5c3d\u7ba1 6 \u5c42\u7684 Uni-Mol+ \u7684\u6a21\u578b<mark data-id=\"2e982b73-88e2-41e8-a430-f7ae5a9af4bf\" data-type=\"concepts\">\u53c2\u6570<\/mark>\u5c11\u5f97\u591a\uff0c\u4f46\u5b83\u7684\u8868\u73b0\u4f18\u4e8e\u6240\u6709\u4e4b\u524d\u7684\u57fa\u7ebf\u3002<\/p>\n<p>\uff084\uff09\u5c06\u5c42\u6570\u4ece 6 \u5c42\u589e\u52a0\u5230 12 \u5c42\u53ef\u663e\u8457\u63d0\u9ad8\u51c6\u786e\u5ea6\uff0c\u5e76\u4ee5\u76f8\u5f53\u5927\u7684\u4f18\u52bf\u8d85\u8d8a\u6240\u6709\u57fa\u7ebf\u3002<\/p>\n<p>\uff085\uff0918 \u5c42\u7684 Uni-Mol+ \u8868\u73b0\u51fa\u6700\u9ad8\u7684\u6027\u80fd\uff0c\u4ee5\u663e\u8457\u7684\u4f18\u52bf\u8d85\u8d8a\u6240\u6709\u57fa\u7ebf\u3002\u8fd9\u4e9b\u53d1\u73b0\u5f3a\u8c03\u4e86 Uni-Mol+ \u7684\u6709\u6548\u6027\u3002<\/p>\n<p>\uff086\uff09\u5355\u4e2a 18 \u5c42 Uni-Mol+ \u6a21\u578b\u5728\u6392\u884c\u699c\uff08\u6d4b\u8bd5\u5f00\u53d1\u96c6\uff09\u4e0a\u7684\u8868\u73b0\u503c\u5f97\u5173\u6ce8\uff0c\u7279\u522b\u662f\u56e0\u4e3a\u5b83\u8d85\u8d8a\u4e86\u4e4b\u524d\u6700\u5148\u8fdb\u7684\u65b9\u6cd5\uff0c\u800c\u65e0\u9700\u4f7f\u7528\u96c6\u6210\u6216\u5176\u4ed6\u6280\u672f\u3002\u76f8\u6bd4\u4e4b\u4e0b\uff0c\u4e4b\u524d\u6700\u5148\u8fdb\u7684 GPS++ \u4f9d\u8d56\u4e8e 112 \u4e2a\u6a21\u578b\u96c6\u6210\uff0c\u5e76\u5305\u62ec<mark data-id=\"698eae06-517e-4332-ba61-2de17c83ffb6\" data-type=\"concepts\">\u9a8c\u8bc1\u96c6<\/mark>\u8fdb\u884c\u8bad\u7ec3\u3002<\/p>\n<p>Open Catalyst 2020 (OC20) \u6570\u636e\u96c6\u4e13\u95e8\u7528\u4e8e\u4fc3\u8fdb\u50ac\u5316\u5242\u53d1\u73b0\u548c\u4f18\u5316\u7684<mark data-id=\"1a0e9c5e-6502-4cd7-8683-6b5ca6c48be2\" data-type=\"tech_methods\">\u673a\u5668\u5b66\u4e60<\/mark>\u6a21\u578b\u7684\u5f00\u53d1\u3002\u5728\u8be5\u7814\u7a76\u4e2d\uff0c\u91cd\u70b9\u5173\u6ce8\u59cb\u7ed3\u6784\u5230\u677e\u5f1b\u80fd\u91cf\uff08IS2RE\uff09\u4efb\u52a1\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-f4860425853284053e5b0a17526a89b1.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-f4860425853284053e5b0a17526a89b1.png\"><\/a><\/p>\n<p>\u7814\u7a76\u4eba\u5458\u5bf9 OC20 IS2RE \u9a8c\u8bc1\u548c\u6d4b\u8bd5\u96c6\u4e0a\u7684\u5404\u79cd\u6a21\u578b\u8fdb\u884c\u4e86\u6027\u80fd\u6bd4\u8f83\uff0c\u5982\u8868 2 \u6240\u793a\u3002\u4ece\u8868\u4e2d\u53ef\u4ee5\u770b\u51fa\uff0cUni-Mol+ \u5728\u5e73\u5747\u7edd\u5bf9\u8bef\u5dee (MAE) \u548c\u9608\u503c\u5185\u80fd\u91cf (EwT) \u65b9\u9762\u90fd\u660e\u663e\u4f18\u4e8e\u6240\u6709\u4e4b\u524d\u7684\u57fa\u7ebf\u3002\u8fd9\u8bc1\u660e\u4e86 Uni-Mol+ \u7684\u5353\u8d8a\u6027\u80fd\u3002\u7814\u7a76\u7ed3\u679c\u5f3a\u8c03\u4e86 Uni-Mol+ \u5728\u6355\u6349\u6750\u6599\u7cfb\u7edf\u4e2d\u590d\u6742\u76f8\u4e92\u4f5c\u7528\u65b9\u9762\u7684\u6709\u6548\u6027\uff0c\u4ee5\u53ca\u5b83\u5728\u5404\u79cd\u8ba1\u7b97\u6750\u6599\u79d1\u5b66\u4efb\u52a1\u4e2d\u5e7f\u6cdb\u5e94\u7528\u7684\u6f5c\u529b\u3002<\/p>\n<h1><span class=\"ez-toc-section\" id=\"%E6%B6%88%E8%9E%8D%E7%A0%94%E7%A9%B6\"><\/span><strong>\u6d88\u878d\u7814\u7a76<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u7814\u7a76\u4eba\u5458\u5c06\u5bf9 Uni-Mol+ \u8fdb\u884c\u4e86\u5168\u9762\u7684\u6d88\u878d\u7814\u7a76\u3002\u5bf9 PCQM4Mv2 \u6570\u636e\u96c6\u8fdb\u884c\u4e86\u6d88\u878d\u7814\u7a76\uff0c\u91c7\u7528\u9ed8\u8ba4\u7684 12 \u5c42 Uni-Mol+ \u914d\u7f6e\u3002\u7814\u7a76\u7ed3\u679c\u603b\u7ed3\u5728\u8868 3 \u4e2d\uff0c\u5176\u4e2d No.1 \u662f\u9ed8\u8ba4\u8bbe\u7f6e\uff0cNo.2\u20137 \u91cd\u70b9\u68c0\u67e5\u6a21\u578b\u4e3b\u5e72\uff0cNo. 8\u2013No. 17 \u91cd\u70b9\u68c0\u67e5\u8bad\u7ec3\u7b56\u7565\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-0cd1f5703ee5426241c3e4e6cf8fb13e.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-0cd1f5703ee5426241c3e4e6cf8fb13e.png\"><\/a><\/p>\n<p>\u7814\u7a76\u7ed3\u679c\u5982\u4e0b\uff1a<\/p>\n<p>\uff081\uff09\u6bd4\u8f83 No. 8\u3001No. 9 \u548c No. 10\uff0c\u53d1\u73b0\u4ec5\u4ece\u4e00\u79cd\u6784\u8c61\u4e2d\u91c7\u6837\u6548\u679c\u4e0d\u4f73\u3002<\/p>\n<p>\uff082\uff09\u901a\u8fc7\u6bd4\u8f83 No. 8\u3001No. 9 \u548c No. 11\uff0c\u53ef\u4ee5\u63a8\u65ad\u51fa\u4ece RDKit \u548c\u76ee\u6807\u6784\u8c61\u7684\u6df7\u5408\u4e2d\u91c7\u6837\u4f1a\u4ea7\u751f\u4ee4\u4eba\u6ee1\u610f\u7684\u7ed3\u679c\uff08\u6709\u6548 MAE \u4e3a 0.0697\uff09\u3002\u4f46\u662f\uff0c\u5982\u679c\u4ec5\u4ece\u76ee\u6807\u548c\u4e2d\u95f4\u6784\u8c61\uff08No. 12\uff09\u91c7\u6837\uff0c\u7ed3\u679c\u5e76\u4e0d\u4ee4\u4eba\u6ee1\u610f\uff08\u6709\u6548 MAE \u4e3a 0.0753\uff09\u3002\u8fd9\u4e00\u7ed3\u679c\u8868\u660e\uff0c\u4ece w1.0\u00a0\u4e2d\u91c7\u6837\u662f\u5fc5\u8981\u7684\uff0c\u56e0\u4e3a\u5b83\u51cf\u5c11\u4e86\u8bad\u7ec3\u548c\u63a8\u7406\u4e4b\u95f4\u7684\u5206\u5e03\u504f\u79fb\u3002<\/p>\n<p>\uff083\uff09\u4ece\u4e09\u79cd\u6784\u8c61\u7c7b\u578b\u4e2d\u91c7\u6837\u7684\u9ed8\u8ba4\u7b56\u7565\uff08No. 1\uff09\u8868\u73b0\u51fa\u6700\u4f73\u6027\u80fd\u3002<\/p>\n<p>\uff084\uff09\u6539\u53d8\u6df7\u5408\u5206\u5e03\u7684<mark data-id=\"149a12cf-10c2-4555-9899-cc6dee319ef5\" data-type=\"concepts\">\u6743\u91cd<\/mark>\uff08No. 13\u201317\uff09\u4e0d\u4f1a\u5bfc\u81f4\u6bd4\u9ed8\u8ba4\u7b56\u7565\u66f4\u597d\u7684\u6027\u80fd\u3002\u6b64\u5916\uff0c\u968f\u7740 w0.0\u00a0\u7684\u51cf\u5c11\uff0c\u6027\u80fd\u4f1a\u53d8\u5dee\u3002\u8fd9\u8868\u660e\u9ed8\u8ba4\u52a0\u6743\u65b9\u6848\u9002\u5408\u8fd9\u9879\u4efb\u52a1\u3002<\/p>\n<p>\uff085\uff09\u6bd4\u8f83 No.18 \u548c No.1 \u7684\u7ed3\u679c\u540e\uff0c\u5f88\u660e\u663e\uff0cNoisy Nodes\uff08No.18\uff0c\u6709\u6548 MAE \u4e3a 0.0760\uff09\u7684\u6027\u80fd\u660e\u663e\u4f4e\u4e8e Uni-Mol+\uff08No.1\uff0c\u6709\u6548 MAE \u4e3a 0.0696\uff09\u3002\u8fd9\u79cd\u5de8\u5927\u7684\u6027\u80fd\u5dee\u8ddd\uff080.0760 vs. 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