{"id":5222,"date":"2024-12-02T15:45:20","date_gmt":"2024-12-02T07:45:20","guid":{"rendered":"https:\/\/nullthought.net\/?p=5222"},"modified":"2024-12-02T15:45:21","modified_gmt":"2024-12-02T07:45:21","slug":"%e5%9b%be%e7%a5%9e%e7%bb%8f%e7%bd%91%e7%bb%9c%e6%a8%a1%e5%9e%8bgnome%ef%bc%9a%e5%a4%a7%e8%a7%84%e6%a8%a1%e6%b7%b1%e5%ba%a6%e5%ad%a6%e4%b9%a0%e7%94%a8%e4%ba%8e%e6%9d%90%e6%96%99%e5%8f%91%e7%8e%b0","status":"publish","type":"post","link":"https:\/\/nullthought.net\/?p=5222","title":{"rendered":"\u56fe\u795e\u7ecf\u7f51\u7edc\u6a21\u578bGNoME\uff1a\u5927\u89c4\u6a21\u6df1\u5ea6\u5b66\u4e60\u7528\u4e8e\u6750\u6599\u53d1\u73b0"},"content":{"rendered":"\n<p>\u8bba\u6587<strong><a href=\"https:\/\/www.nature.com\/articles\/s41586-023-06735-9\" target=\"_blank\" rel=\"noreferrer noopener\">Scaling deep learning for materials discovery<\/a><\/strong>\uff08\u300a\u5927\u89c4\u6a21\u6df1\u5ea6\u5b66\u4e60\u7528\u4e8e\u6750\u6599\u53d1\u73b0\u300b\uff09\u4e3b\u8981\u7814\u7a76\u5982\u4f55\u901a\u8fc7\u6269\u5c55\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b\u7684\u89c4\u6a21\u6765\u52a0\u901f\u65b0\u6750\u6599\u7684\u53d1\u73b0\uff0c\u7279\u522b\u662f\u7528\u4e8e\u56fa\u6001\u5316\u5b66\u9886\u57df\u7684\u65e0\u673a\u6676\u4f53\u6750\u6599\u3002\u8bba\u6587\u901a\u8fc7\u5927\u89c4\u6a21\u8bad\u7ec3\u56fe\u795e\u7ecf\u7f51\u7edc\u6a21\u578b<strong>GNoME<\/strong>(Graph Networks for Materials Exploration)\uff0c\u5b9e\u73b0\u4e86\u5bf9\u6750\u6599\u79d1\u5b66\u4e2d\u65e0\u673a\u6676\u4f53\u7a33\u5b9a\u6027\u7684\u5927\u89c4\u6a21\u9ad8\u6548\u9884\u6d4b\uff0c\u663e\u8457\u6269\u5927\u4e86\u5df2\u77e5\u7a33\u5b9a\u6750\u6599\u7684\u8303\u56f4\uff0c\u4e3a\u6750\u6599\u53d1\u73b0\u63d0\u4f9b\u4e86\u4e00\u79cd\u5168\u65b0\u7684\u5de5\u5177\u548c\u65b9\u6cd5\u3002\u7814\u7a76\u5c55\u793a\u4e86\u6df1\u5ea6\u5b66\u4e60\u5728\u81ea\u7136\u79d1\u5b66\u9886\u57df\u7684\u5de8\u5927\u6f5c\u529b\uff0c\u5e76\u4e3a\u89e3\u51b3\u6750\u6599\u79d1\u5b66\u9886\u57df\u957f\u671f\u5b58\u5728\u7684\u6311\u6218\u63d0\u4f9b\u4e86\u65b0\u7684\u89e3\u51b3\u65b9\u6848\u3002GNoME\u6a21\u578b\u7684\u6210\u529f\u5e94\u7528\u4e0d\u4ec5\u6807\u5fd7\u7740\u6df1\u5ea6\u5b66\u4e60\u5728\u6750\u6599\u79d1\u5b66\u4e2d\u7684\u4e00\u4e2a\u91cd\u5927\u8fdb\u5c55\uff0c\u4e5f\u4e3a\u672a\u6765\u5728\u5176\u4ed6\u79d1\u5b66\u9886\u57df\u4e2d\u5e94\u7528\u7c7b\u4f3c\u7684\u65b9\u6cd5\u63d0\u4f9b\u4e86\u501f\u9274\u3002<\/p>\n\n\n\n<p>\u8bba\u6587\u4f5c\u8005\u4e3aAmil Merchant, Simon Batzner, Samuel S. Schoenholz, Muratahan Aykol, Gowoon Cheon &amp; Ekin Dogus Cubuk\uff0c\u6765\u81eaGoogle\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"797\" src=\"https:\/\/nullthought.net\/wp-content\/uploads\/2024\/12\/Millions-of-new-materials-discovered-with-deep-learning-1024x797.jpg\" alt=\"\" class=\"wp-image-5223\" srcset=\"https:\/\/nullthought.net\/wp-content\/uploads\/2024\/12\/Millions-of-new-materials-discovered-with-deep-learning-1024x797.jpg 1024w, https:\/\/nullthought.net\/wp-content\/uploads\/2024\/12\/Millions-of-new-materials-discovered-with-deep-learning-300x234.jpg 300w, https:\/\/nullthought.net\/wp-content\/uploads\/2024\/12\/Millions-of-new-materials-discovered-with-deep-learning-768x598.jpg 768w, https:\/\/nullthought.net\/wp-content\/uploads\/2024\/12\/Millions-of-new-materials-discovered-with-deep-learning.jpg 1065w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><figcaption class=\"wp-element-caption\"><strong><a href=\"https:\/\/deepmind.google\/discover\/blog\/millions-of-new-materials-discovered-with-deep-learning\/\" target=\"_blank\" rel=\"noreferrer noopener\">Millions of new materials discovered with deep learning<\/a><\/strong><\/figcaption><\/figure>\n\n\n\n<h4 class=\"wp-block-heading\">\u4e00\u3001\u7814\u7a76\u80cc\u666f\u4e0e\u52a8\u673a<\/h4>\n\n\n\n<p>\u6750\u6599\u79d1\u5b66\u7684\u53d1\u5c55\u4e00\u76f4\u53d7\u5230\u65b0\u6750\u6599\u53d1\u73b0\u901f\u5ea6\u7684\u9650\u5236\uff0c\u5c24\u5176\u662f\u65e0\u673a\u6676\u4f53\u7684\u53d1\u73b0\u3002\u65e0\u673a\u6676\u4f53\u5728\u4ece\u5fae\u82af\u7247\u5230\u7535\u6c60\u7b49\u591a\u79cd\u6280\u672f\u5e94\u7528\u4e2d\u81f3\u5173\u91cd\u8981\u3002\u7136\u800c\uff0c\u4f20\u7edf\u7684\u6750\u6599\u53d1\u73b0\u65b9\u6cd5\u4e3b\u8981\u4f9d\u8d56\u4e8e\u5b9e\u9a8c\u5ba4\u4e2d\u7684\u8bd5\u9519\u8fc7\u7a0b\uff0c\u8fd9\u79cd\u65b9\u6cd5\u7531\u4e8e\u65f6\u95f4\u3001\u6210\u672c\u548c\u590d\u6742\u6027\u7b49\u56e0\u7d20\u96be\u4ee5\u5b9e\u73b0\u5927\u89c4\u6a21\u7684\u6750\u6599\u63a2\u7d22\u3002\u8ba1\u7b97\u65b9\u6cd5\uff0c\u6bd4\u5982\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\uff0c\u867d\u7136\u5728\u80fd\u91cf\u8ba1\u7b97\u65b9\u9762\u53d6\u5f97\u4e86\u6210\u529f\uff0c\u4f46\u5176\u8ba1\u7b97\u5f00\u9500\u8fc7\u5927\uff0c\u4e0d\u9002\u5408\u7528\u4e8e\u5927\u89c4\u6a21\u7684\u6750\u6599\u7b5b\u9009\u3002\u56e0\u6b64\uff0c\u9700\u8981\u4e00\u79cd\u66f4\u9ad8\u6548\u7684\u65b9\u6cd5\u6765\u7cfb\u7edf\u5316\u5730\u63a2\u7d22\u6750\u6599\u7a7a\u95f4\u3002<\/p>\n\n\n\n<p>\u8fd1\u5e74\u6765\uff0c\u6df1\u5ea6\u5b66\u4e60\u6280\u672f\u5728\u81ea\u7136\u8bed\u8a00\u5904\u7406\u3001\u8ba1\u7b97\u673a\u89c6\u89c9\u548c\u751f\u7269\u9886\u57df\u53d6\u5f97\u4e86\u5de8\u5927\u8fdb\u5c55\uff0c\u5c55\u793a\u4e86\u5f3a\u5927\u7684\u9884\u6d4b\u80fd\u529b\u548c\u6cdb\u5316\u80fd\u529b\uff0c\u7279\u522b\u662f\u5728\u5927\u6570\u636e\u548c\u9ad8\u8ba1\u7b97\u529b\u652f\u6301\u4e0b\uff0c\u8fd9\u4e9b\u6a21\u578b\u8868\u73b0\u51fa\u660e\u663e\u7684&#8221;\u6d8c\u73b0\u80fd\u529b&#8221;\u3002\u53d7\u5230\u8fd9\u4e9b\u6210\u529f\u7ecf\u9a8c\u7684\u542f\u53d1\uff0c\u672c\u6587\u65e8\u5728\u63a2\u7d22\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b\uff0c\u5c24\u5176\u662f\u56fe\u795e\u7ecf\u7f51\u7edc\uff08Graph Neural Networks\uff0cGNN\uff09\uff0c\u5728\u5927\u89c4\u6a21\u6750\u6599\u63a2\u7d22\u4e2d\u7684\u5e94\u7528\uff0c\u4ee5\u5b9e\u73b0\u5bf9\u6676\u4f53\u7a33\u5b9a\u6027\u53ca\u6750\u6599\u7279\u6027\u7684\u9ad8\u7cbe\u5ea6\u9884\u6d4b\u200b\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">\u4e8c\u3001\u7814\u7a76\u76ee\u6807<\/h4>\n\n\n\n<p>\u8bba\u6587\u7684\u4e3b\u8981\u76ee\u6807\u662f\u5229\u7528\u56fe\u795e\u7ecf\u7f51\u7edc\u7ed3\u5408\u5927\u89c4\u6a21\u4e3b\u52a8\u5b66\u4e60\u6280\u672f\u6765\u5b9e\u73b0\u4ee5\u4e0b\u51e0\u4e2a\u5173\u952e\u4efb\u52a1\uff1a<\/p>\n\n\n\n<ol class=\"wp-block-list\">\n<li>\u63d0\u9ad8\u6750\u6599\u53d1\u73b0\u7684\u6548\u7387\uff0c\u5b9e\u73b0\u66f4\u9ad8\u7cbe\u5ea6\u548c\u66f4\u5e7f\u6cdb\u7684\u6750\u6599\u9884\u6d4b\u80fd\u529b\u3002<\/li>\n\n\n\n<li>\u6269\u5927\u5df2\u77e5\u7a33\u5b9a\u6750\u6599\u7684\u6570\u91cf\uff0c\u4f7f\u5f97\u79d1\u5b66\u5bb6\u80fd\u591f\u66f4\u52a0\u7cfb\u7edf\u5316\u548c\u5168\u9762\u5730\u63a2\u7d22\u5316\u5b66\u7a7a\u95f4\u3002<\/li>\n\n\n\n<li>\u5b9e\u73b0\u5bf9\u590d\u6742\u591a\u7ec4\u5143\u7cfb\u7edf\uff08\u5982\u542b\u6709\u4e94\u79cd\u4ee5\u4e0a\u4e0d\u540c\u5143\u7d20\u7684\u6676\u4f53\u7ed3\u6784\uff09\u7684\u9884\u6d4b\uff0c\u4ece\u800c\u62d3\u5c55\u5bf9\u5316\u5b66\u591a\u6837\u6027\u548c\u65b0\u9896\u6027\u7684\u7406\u89e3\u3002<\/li>\n<\/ol>\n\n\n\n<h4 class=\"wp-block-heading\">\u4e09\u3001\u65b9\u6cd5\u8bba\u4e0e\u6280\u672f\u7ec6\u8282<\/h4>\n\n\n\n<p>\u8bba\u6587\u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8e\u5927\u89c4\u6a21\u56fe\u795e\u7ecf\u7f51\u7edc\u7684\u4e3b\u52a8\u5b66\u4e60\u6846\u67b6\uff0c\u540d\u4e3aGNoME\uff0c\u7528\u4e8e\u6750\u6599\u7684\u63a2\u7d22\u4e0e\u53d1\u73b0\u3002\u8be5\u6846\u67b6\u7684\u5177\u4f53\u6280\u672f\u5b9e\u73b0\u53ef\u4ee5\u5206\u4e3a\u4ee5\u4e0b\u51e0\u4e2a\u6b65\u9aa4\uff1a<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">1. \u7ed3\u6784\u751f\u6210\u4e0e\u5019\u9009\u8fc7\u6ee4<\/h5>\n\n\n\n<p>GNoME\u6846\u67b6\u91c7\u7528\u4e24\u79cd\u5019\u9009\u751f\u6210\u65b9\u6cd5\uff1a<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>\u5bf9\u79f0\u6027\u611f\u77e5\u90e8\u5206\u66ff\u6362\uff08SAPS\uff09<\/strong>\uff1a\u8fd9\u662f\u4e00\u79cd\u6539\u8fdb\u7684\u751f\u6210\u65b9\u6cd5\uff0c\u901a\u8fc7\u90e8\u5206\u66ff\u6362\u6676\u4f53\u4e2d\u7684\u67d0\u4e9b\u539f\u5b50\u4f4d\u7f6e\u6765\u63d0\u9ad8\u5019\u9009\u6750\u6599\u7684\u591a\u6837\u6027\u3002\u76f8\u6bd4\u4e8e\u4f20\u7edf\u7684\u5b8c\u5168\u66ff\u6362\u7b56\u7565\uff0cSAPS\u80fd\u591f\u751f\u6210\u66f4\u7b26\u5408\u5316\u5b66\u5bf9\u79f0\u6027\u4e14\u5177\u6709\u66f4\u9ad8\u6982\u7387\u6210\u4e3a\u7a33\u5b9a\u7ed3\u6784\u7684\u5019\u9009\u6750\u6599\u3002SAPS\u7684\u4f18\u52bf\u5728\u4e8e\u4e0d\u4ec5\u53ef\u4ee5\u4fdd\u7559\u539f\u6709\u6676\u4f53\u7684\u90e8\u5206\u5316\u5b66\u7279\u6027\uff0c\u8fd8\u53ef\u4ee5\u901a\u8fc7\u7ec6\u5fae\u7684\u6539\u53d8\u6765\u663e\u8457\u589e\u52a0\u53ef\u80fd\u6027\u7a7a\u95f4\uff0c\u7279\u522b\u662f\u5728\u5177\u6709\u53cc\u9499\u949b\u77ff\u7b49\u590d\u6742\u7ed3\u6784\u7684\u60c5\u51b5\u4e0b\u8868\u73b0\u4f18\u5f02\u3002<\/li>\n\n\n\n<li><strong>\u968f\u673a\u7ed3\u6784\u641c\u7d22\uff08Random Structure Search\uff0cRSS\uff09<\/strong>\uff1a\u5bf9\u4e8e\u67d0\u4e9b\u590d\u6742\u7684\u5316\u5b66\u7ec4\u5408\uff0c\u8bba\u6587\u91c7\u7528\u4e86\u968f\u673a\u7ed3\u6784\u641c\u7d22\uff0c\u901a\u8fc7\u751f\u6210\u4e00\u7cfb\u5217\u968f\u673a\u7ed3\u6784\u5e76\u8fdb\u884c\u8fc7\u6ee4\uff0c\u4ee5\u63a2\u7d22\u6676\u4f53\u80fd\u91cf\u6700\u5c0f\u5316\u7684\u4f4d\u7f6e\u3002<\/li>\n<\/ul>\n\n\n\n<h5 class=\"wp-block-heading\">2. \u56fe\u795e\u7ecf\u7f51\u7edc\u7684\u6a21\u578b\u8bad\u7ec3\u4e0e\u9884\u6d4b<\/h5>\n\n\n\n<ul 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