{"id":36977,"date":"2025-01-21T19:00:14","date_gmt":"2025-01-21T11:00:14","guid":{"rendered":"https:\/\/17aitech.com\/?p=36977"},"modified":"2025-01-21T19:00:14","modified_gmt":"2025-01-21T11:00:14","slug":"%e6%89%93%e7%a0%b4gnn%e4%b8%8e%e8%af%ad%e8%a8%80%e6%a8%a1%e5%9e%8b%e9%97%b4%e5%a3%81%e5%9e%92%ef%bc%8c%e5%9b%be%e8%be%85%e5%8a%a9%e5%a4%9a%e6%a8%a1%e6%80%81%e9%a2%84%e8%ae%ad%e7%bb%83%e6%a1%86","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=36977","title":{"rendered":"\u6253\u7834GNN\u4e0e\u8bed\u8a00\u6a21\u578b\u95f4\u58c1\u5792\uff0c\u56fe\u8f85\u52a9\u591a\u6a21\u6001\u9884\u8bad\u7ec3\u6846\u67b6\u7528\u4e8e\u50ac\u5316\u5242\u7b5b\u9009\uff0c\u767bNature\u5b50\u520a"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-12-03-3\" target=\"_blank\">\u6253\u7834GNN\u4e0e\u8bed\u8a00\u6a21\u578b\u95f4\u58c1\u5792\uff0c\u56fe\u8f85\u52a9\u591a\u6a21\u6001\u9884\u8bad\u7ec3\u6846\u67b6\u7528\u4e8e\u50ac\u5316\u5242\u7b5b\u9009\uff0c\u767bNature\u5b50\u520a<\/a><\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-8b7e0afb0bed72154dfedd7fa9038ce9.jpeg\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-8b7e0afb0bed72154dfedd7fa9038ce9.jpeg\"><\/a><\/p>\n<p>\u7f16\u8f91 | KX<\/p>\n<p>\u5438\u9644\u80fd\u662f\u4e00\u79cd\u53cd\u5e94\u6027\u63cf\u8ff0\u7b26\uff0c\u5fc5\u987b\u51c6\u786e\u9884\u6d4b\uff0c\u624d\u80fd\u6709\u6548\u5730\u5c06<mark data-id=\"1a0e9c5e-6502-4cd7-8683-6b5ca6c48be2\" data-type=\"tech_methods\">\u673a\u5668\u5b66\u4e60<\/mark>\u5e94\u7528\u4e8e\u50ac\u5316\u5242\u7b5b\u9009\u3002\u8be5\u8fc7\u7a0b\u6d89\u53ca\u5728\u50ac\u5316\u8868\u9762\u4e0a\u7684\u4e0d\u540c\u5438\u9644\u6784\u578b\u4e2d\u627e\u5230\u6700\u4f4e\u80fd\u91cf\u3002<\/p>\n<p>\u5c3d\u7ba1<mark data-id=\"c39cf57b-df95-4c9e-9a8a-0d8ea330d625\" data-type=\"tech_methods\">\u56fe\u795e\u7ecf\u7f51\u7edc<\/mark>\u5728\u8ba1\u7b97\u50ac\u5316\u5242\u7cfb\u7edf\u7684\u80fd\u91cf\u65b9\u9762\u8868\u73b0\u51fa\u8272\uff0c\u4f46\u5b83\u4eec\u4e25\u91cd\u4f9d\u8d56\u539f\u5b50\u7a7a\u95f4\u5750\u6807\u3002\u76f8\u6bd4\u4e4b\u4e0b\uff0c\u57fa\u4e8e Transformer \u7684<mark data-id=\"bf35ef94-d956-4033-a533-0c0828308c36\" data-type=\"tech_tasks\">\u8bed\u8a00\u6a21\u578b<\/mark>\u53ef\u4ee5\u76f4\u63a5\u4f7f\u7528\u4eba\u7c7b\u53ef\u8bfb\u7684\u6587\u672c\u8f93\u5165\uff0c\u65e0\u9700\u8be6\u7ec6\u7684\u539f\u5b50\u4f4d\u7f6e\u6216\u62d3\u6251\u7ed3\u6784\uff1b\u7136\u800c\uff0c\u8fd9\u4e9b<mark data-id=\"bf35ef94-d956-4033-a533-0c0828308c36\" data-type=\"tech_tasks\">\u8bed\u8a00\u6a21\u578b<\/mark>\u901a\u5e38\u96be\u4ee5\u51c6\u786e\u9884\u6d4b\u5438\u9644\u6784\u578b\u7684\u80fd\u91cf\u3002<\/p>\n<p>\u8fd1\u65e5\uff0c\u5361\u5185\u57fa\u6885\u9686\u5927\u5b66\u7684\u7814\u7a76\u4eba\u5458\u901a\u8fc7\u4e00\u79cd\u79f0\u4e3a\u56fe\u8f85\u52a9\u9884\u8bad\u7ec3\u7684\u81ea\u76d1\u7763\u8fc7\u7a0b\uff0c\u5c06\u5176\u6f5c\u5728\u7a7a\u95f4\u4e0e\u6210\u719f\u7684<mark data-id=\"c39cf57b-df95-4c9e-9a8a-0d8ea330d625\" data-type=\"tech_methods\">\u56fe\u795e\u7ecf\u7f51\u7edc<\/mark>\u5bf9\u9f50\uff0c\u4ece\u800c\u6539\u8fdb\u4e86\u9884\u6d4b<mark data-id=\"bf35ef94-d956-4033-a533-0c0828308c36\" data-type=\"tech_tasks\">\u8bed\u8a00\u6a21\u578b<\/mark>\u3002\u8be5\u65b9\u6cd5\u5c06\u5438\u9644\u6784\u578b\u80fd\u91cf\u9884\u6d4b\u7684\u5e73\u5747\u7edd\u5bf9\u8bef\u5dee\u964d\u4f4e\u4e86 7.4-9.8%\uff0c\u5c06\u6a21\u578b\u7684\u6ce8\u610f\u529b\u91cd\u65b0\u5f15\u5bfc\u5230\u5438\u9644\u6784\u578b\u4e0a\u3002<\/p>\n<p>\u5728\u6b64\u57fa\u7840\u4e0a\uff0c\u7814\u7a76\u4eba\u5458\u5efa\u8bae\u4f7f\u7528\u751f\u6210\u5f0f\u5927<mark data-id=\"bf35ef94-d956-4033-a533-0c0828308c36\" data-type=\"tech_tasks\">\u8bed\u8a00\u6a21\u578b<\/mark>\u4e3a\u9884\u6d4b\u6a21\u578b\u521b\u5efa\u6587\u672c\u8f93\u5165\uff0c\u800c\u4e0d\u4f9d\u8d56\u4e8e\u7cbe\u786e\u7684\u539f\u5b50\u4f4d\u7f6e\u3002\u8fd9\u5c55\u793a\u4e86<mark data-id=\"bf35ef94-d956-4033-a533-0c0828308c36\" data-type=\"tech_tasks\">\u8bed\u8a00\u6a21\u578b<\/mark>\u5728\u6ca1\u6709\u8be6\u7ec6\u51e0\u4f55\u4fe1\u606f\u7684\u80fd\u91cf\u9884\u6d4b\u4e2d\u7684\u6f5c\u5728\u7528\u4f8b\u3002<\/p>\n<p>\u76f8\u5173\u7814\u7a76\u4ee5\u300c<em>Multimodal language and graph learning of adsorption configuration in catalysis<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 11 \u6708 27 \u65e5\u53d1\u5e03\u5728\u300a<em>Nature Machine Intelligence<\/em>\u300b\u4e0a\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-16c34623420607501a88548104c5f5c9.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-16c34623420607501a88548104c5f5c9.png\"><\/a><\/p>\n<section>\u8bba\u6587\u94fe\u63a5\uff1a<em>https:\/\/www.nature.com\/articles\/s42256-024-00930-7<\/em><\/section>\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\" 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data-id=\"c39cf57b-df95-4c9e-9a8a-0d8ea330d625\" data-type=\"tech_methods\">\u56fe\u795e\u7ecf\u7f51\u7edc<\/mark> (GNN)\uff0c\u5df2\u6210\u4e3a\u8ba1\u7b97\u6210\u672c\u9ad8\u6602\u7684\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba (DFT) \u6a21\u62df\u7684\u6709\u6548\u66ff\u4ee3\u54c1\u3002\u8fd9\u53ef\u4ee5\u52a0\u901f\u9ad8\u901a\u91cf\u6750\u6599\u7b5b\u9009\u7684\u80fd\u91cf\u548c\u529b\u9884\u6d4b\u3002\u57fa\u4e8e ML \u7684 DFT \u66ff\u4ee3\u6a21\u578b\u5728\u50ac\u5316\u4e2d\u7684\u6210\u529f\u5e94\u7528\u53ef\u4ee5\u8bc6\u522b\u7279\u5b9a\u53cd\u5e94\u7684\u6700\u4f73\u50ac\u5316\u5242\u6750\u6599\u3002<\/p>\n<p>\u5c3d\u7ba1 GNN \u5728\u50ac\u5316\u9886\u57df\u7684<mark data-id=\"1a0e9c5e-6502-4cd7-8683-6b5ca6c48be2\" data-type=\"tech_methods\">\u673a\u5668\u5b66\u4e60<\/mark>\u5e94\u7528\u4e2d\u53d6\u5f97\u4e86\u91cd\u5927\u6210\u529f\uff0c\u4f46\u83b7\u53d6\u5176\u8f93\u5165\u6570\u636e\u53ef\u80fd\u5177\u6709\u6311\u6218\u6027\uff0c\u56e0\u4e3a\u5b83\u4eec\u9700\u8981\u539f\u5b50\u4f4d\u7f6e\u6216\u62d3\u6251\u3002\u6784\u5efa\u7ed3\u6784\u7684\u56fe\u8868\u793a\u4f9d\u8d56\u4e8e\u8bc6\u522b\u6bcf\u4e2a\u539f\u5b50\u5728\u7279\u5b9a\u63a5\u8fd1\u5ea6\u9608\u503c\u5185\u7684\u6700\u8fd1\u90bb\u3002\u7136\u800c\uff0c\u5b9e\u73b0\u5982\u6b64\u7cbe\u786e\u7684\u5750\u6807\u53ef\u80fd\u5f88\u56f0\u96be\uff0c\u8fd9\u4e3b\u8981\u9650\u5236\u4e86 GNN \u5728\u7406\u8bba\u7814\u7a76\u4e2d\u7684\u9002\u7528\u6027\u3002<\/p>\n<p><mark data-id=\"bf35ef94-d956-4033-a533-0c0828308c36\" data-type=\"tech_tasks\">\u8bed\u8a00\u6a21\u578b<\/mark>\u53ef\u4ee5\u5904\u7406\u539f\u5b50\u7cfb\u7edf\u7684\u6587\u672c\u63cf\u8ff0\uff0c\u800c\u4e0d\u662f\u7528\u539f\u5b50\u5750\u6807\u6784\u5efa\u8f93\u5165\u3002\u4f8b\u5982\uff0cMOFormer \u6a21\u578b\u5c06\u91d1\u5c5e\u6709\u673a\u9aa8\u67b6 (MOF) \u7f16\u7801\u4e3a\u6587\u672c\u5b57\u7b26\u4e32\u8868\u793a\u5f62\u5f0f\uff0c\u79f0\u4e3a MOFid\uff0c\u4e0e\u56fe\u8868\u793a\u4e0d\u540c\uff0c\u5b83\u5305\u542b\u6709\u5173\u6784\u5efa\u5757\u548c\u62d3\u6251\u4ee3\u7801\u7684\u5316\u5b66\u4fe1\u606f\u3002<\/p>\n<p>\u5438\u9644\u80fd\u7684\u8bc6\u522b\u662f\u50ac\u5316\u5242\u7b5b\u9009\u4e2d\u7684\u5173\u952e\u53cd\u5e94\u6027\u63cf\u8ff0\u7b26\u3002\u867d\u7136<mark data-id=\"bf35ef94-d956-4033-a533-0c0828308c36\" data-type=\"tech_tasks\">\u8bed\u8a00\u6a21\u578b<\/mark>\u6709\u53ef\u80fd\u7ed5\u8fc7\u5bf9\u7cbe\u786e\u539f\u5b50\u4f4d\u7f6e\u7684\u9700\u6c42\uff0c\u4f46\u5176\u51c6\u786e\u6027\u4ecd\u7136\u662f\u4e00\u4e2a\u95ee\u9898\u3002\u63d0\u9ad8\u6a21\u578b\u7684\u51c6\u786e\u6027\u5bf9\u4e8e\u6709\u6548\u5730\u5c06\u8fd9\u79cd\u57fa\u4e8e\u6587\u672c\u7684\u65b9\u6cd5\u5e94\u7528\u4e8e\u5438\u9644\u6784\u578b\u80fd\u91cf\u9884\u6d4b\u4efb\u52a1\u81f3\u5173\u91cd\u8981\u3002<\/p>\n<h1><span class=\"ez-toc-section\" id=\"%E5%A4%9A%E6%A8%A1%E6%80%81%E9%A2%84%E8%AE%AD%E7%BB%83%E6%A1%86%E6%9E%B6\"><\/span><strong>\u591a\u6a21\u6001\u9884\u8bad\u7ec3\u6846\u67b6<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u5728\u6b64\uff0c\u7814\u7a76\u4eba\u5458\u5f00\u53d1\u4e86\u4e00\u4e2a\u591a\u6a21\u6001\u9884\u8bad\u7ec3\u6846\u67b6\uff0c\u79f0\u4e3a\u56fe\u8f85\u52a9\u9884\u8bad\u7ec3\uff0c\u5728\u5171\u4eab\u6f5c\u5728\u7a7a\u95f4\u5185\u5c06\u5df2\u5efa\u7acb\u7684\u57fa\u4e8e\u56fe\u7684\u65b9\u6cd5\u4e0e\u65b0\u5f15\u5165\u7684\u57fa\u4e8e\u6587\u672c\u7684\u65b9\u6cd5\u8054\u7cfb\u8d77\u6765\u3002\u5f15\u5165\u6b64\u65b9\u6cd5\u662f\u4e3a\u4e86\u63d0\u9ad8\u5438\u9644\u6784\u578b\u80fd\u91cf\u9884\u6d4b\u7684\u51c6\u786e\u6027\u3002\u8be5\u6846\u67b6\u4f7f\u7528 RoBERTa \u7f16\u7801\u5668\u8fdb\u884c\u6587\u672c\u5904\u7406\uff0c\u5e76\u4f7f\u7528<mark data-id=\"7d29606b-791a-4280-844c-0f5d88782dfb\" data-type=\"tech_methods\">\u7ebf\u6027\u56de\u5f52<\/mark>\u5934\u6765\u9884\u6d4b\u50ac\u5316\u5242\u7cfb\u7edf\u80fd\u91cf\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-e7f4dfccec6917b5725203d55509f04a.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-e7f4dfccec6917b5725203d55509f04a.png\"><\/a><\/p>\n<section>\u56fe 1\uff1a\u6a21\u578b\u8bad\u7ec3\u6846\u67b6\u7684\u6982\u8ff0\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u6b64\u5916\uff0cEquiformerV2 \u6a21\u578b\u7531\u4e8e\u80fd\u591f\u5bf9\u7cbe\u786e\u7684\u539f\u5b50\u7ed3\u6784\u8fdb\u884c\u7f16\u7801\u800c\u88ab\u7528\u4f5c\u56fe\u7f16\u7801\u5668\u3002\u5728\u6b64\u6846\u67b6\u4e2d\uff0c\u6587\u672c\u548c\u56fe\u5d4c\u5165\u5728\u9884\u8bad\u7ec3\u671f\u95f4\u90fd\u4ee5\u81ea\u76d1\u7763\u7684\u65b9\u5f0f\u5bf9\u9f50\u3002\u968f\u540e\uff0c\u8be5\u6a21\u578b\u7ecf\u5386\u5fae\u8c03\u9636\u6bb5\uff0c\u5728\u8be5\u9636\u6bb5\uff0c\u4f7f\u7528\u4ece DFT 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\u4e0d\u7b49\u3002\u4e3a\u4e86\u8bc4\u4f30\u56fe\u8f85\u52a9\u9884\u8bad\u7ec3\u5e26\u6765\u7684\u589e\u5f3a\u6548\u679c\u3002\u6bd4\u8f83\u4e86\u4f7f\u7528\u548c\u4e0d\u4f7f\u7528\u8fd9\u79cd\u9884\u8bad\u7ec3\u65b9\u6cd5\u7684 CatBERTa \u7684\u9884\u6d4b\u7ed3\u679c\u3002\u5728\u6240\u6709\u60c5\u51b5\u4e0b\uff0c\u56fe\u8f85\u52a9\u9884\u8bad\u7ec3\u90fd\u63d0\u9ad8\u4e86\u4e0b\u6e38\u9884\u6d4b\u51c6\u786e\u6027\u3002<\/p>\n<p>\u8fd9\u8868\u660e\u56fe\u8f85\u52a9\u9884\u8bad\u7ec3\u53ef\u4ee5\u4f5c\u4e3a\u4e00\u79cd\u53ef\u8f6c\u79fb\u7684\u9884\u8bad\u7ec3\u7b56\u7565\uff0c\u5f25\u5408\u9ad8\u6027\u80fd GNN \u4e0e\u65b0\u5174\u7684\u57fa\u4e8e Transformer \u7684<mark data-id=\"bf35ef94-d956-4033-a533-0c0828308c36\" data-type=\"tech_tasks\">\u8bed\u8a00\u6a21\u578b<\/mark>\u65b9\u6cd5\u4e4b\u95f4\u7684\u5dee\u8ddd\u3002<\/p>\n<h1><span class=\"ez-toc-section\" id=\"%E5%B1%95%E6%9C%9B%E6%9C%AA%E6%9D%A5\"><\/span><strong>\u5c55\u671b\u672a\u6765<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u8be5\u7814\u7a76\u63d0\u51fa\u7684\u591a\u6a21\u6001\u9884\u8bad\u7ec3\u65b9\u6cd5\uff0c\u5c06\u56fe\u548c\u6587\u672c\u5d4c\u5165\u96c6\u6210\u5230\u6f5c\u5728\u7a7a\u95f4\u4e2d\u3002\u8fd9\u4fc3\u8fdb\u4e86\u4e0d\u540c\u6a21\u578b\u8bbe\u7f6e\u4e4b\u95f4\u7684\u8fde\u63a5\uff0c\u589e\u5f3a\u4e86<mark data-id=\"bf35ef94-d956-4033-a533-0c0828308c36\" data-type=\"tech_tasks\">\u8bed\u8a00\u6a21\u578b<\/mark>\u5728\u9884\u6d4b\u4efb\u52a1\u4e2d\u7684\u5e94\u7528\u3002<\/p>\n<p>\u867d\u7136\u5f53\u524d\u6846\u67b6\u5728\u9884\u6d4b\u51c6\u786e\u6027\u548c\u751f\u6210\u6709\u6548\u6027\u65b9\u9762\u5b58\u5728\u5c40\u9650\u6027\uff0c\u4f46\u5b83\u662f\u66f4\u8be6\u7ec6\u7684\u6a21\u62df\u6216\u5b9e\u9a8c\u9a8c\u8bc1\u7684\u5f00\u59cb\u3002<\/p>\n<p>\u5c55\u671b\u672a\u6765\uff0c\u7814\u7a76\u4eba\u5458\u8868\u793a\uff1a\u300c\u6211\u4eec\u7684\u76ee\u6807\u662f\u5f00\u53d1\u4e00\u4e2a\u66f4\u5168\u9762\u7684\u57fa\u4e8e\u8bed\u8a00\u7684\u50ac\u5316\u5242\u8bbe\u8ba1\u5e73\u53f0\uff0c\u901a\u8fc7\u6539\u8fdb\u9884\u6d4b\u548c\u751f\u6210\u80fd\u529b\uff0c\u5c06\u5b83\u4eec\u96c6\u6210\u5230\u5355\u4e2a LLM \u4e2d\uff0c\u6574\u5408\u5176\u4ed6\u529f\u80fd\u5de5\u5177\uff0c\u5e76\u5728\u7c7b\u4f3c\u4ee3\u7406\u7684\u6846\u67b6\u4e2d\u4e3a\u5e73\u53f0\u914d\u5907\u63a8\u7406\u548c<mark data-id=\"3f5eac69-dad3-43e7-9022-40dcf97a1892\" data-type=\"tech_tasks\">\u89c4\u5212<\/mark>\u80fd\u529b\u3002\u300d<\/p>\n<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-12-03-3\" target=\"_blank\">\u6253\u7834GNN\u4e0e\u8bed\u8a00\u6a21\u578b\u95f4\u58c1\u5792\uff0c\u56fe\u8f85\u52a9\u591a\u6a21\u6001\u9884\u8bad\u7ec3\u6846\u67b6\u7528\u4e8e\u50ac\u5316\u5242\u7b5b\u9009\uff0c\u767bNature\u5b50\u520a<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u6253\u7834GNN\u4e0e\u8bed\u8a00\u6a21\u578b\u95f4 [&hellip;]<\/p>\n","protected":false},"author":3,"featured_media":0,"comment_status":"open","ping_status":"","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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