{"id":246606,"date":"2023-02-13T06:26:22","date_gmt":"2023-02-12T22:26:22","guid":{"rendered":"\/\/m.iemloyee.com\/?p=246606"},"modified":"2023-02-09T14:29:30","modified_gmt":"2023-02-09T06:29:30","slug":"communications-materials-%e8%af%a6%e8%a7%a3%e5%9b%be%e7%a5%9e%e7%bb%8f%e7%bd%91%e7%bb%9c%e5%9c%a8%e5%8c%96%e5%ad%a6%e5%92%8c%e6%9d%90%e6%96%99%e7%a7%91%e5%ad%a6%e4%b8%ad%e5%a4%a7%e5%b1%95%e5%ae%8f","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=246606","title":{"rendered":"Communications Materials: \u8be6\u89e3\u56fe\u795e\u7ecf\u7f51\u7edc\u5728\u5316\u5b66\u548c\u6750\u6599\u79d1\u5b66\u4e2d\u5927\u5c55\u5b8f\u201c\u56fe\u201d"},"content":{"rendered":"<p style=\"text-align: center;\"><strong>\u4e00\u3001\u3010\u5bfc\u8bfb\u3011<\/strong><\/p>\n<p>\u673a\u5668\u5b66\u4e60\u5728\u5316\u5b66\u548c\u6750\u6599\u79d1\u5b66\u7684\u8bb8\u591a\u9886\u57df\u53d1\u6325\u7740\u8d8a\u6765\u8d8a\u91cd\u8981\u7684\u4f5c\u7528\uff0c\u7528\u4e8e\u9884\u6d4b\u6750\u6599\u7279\u6027\u3001\u52a0\u901f\u6a21\u62df\u3001\u8bbe\u8ba1\u65b0\u7ed3\u6784\u548c\u9884\u6d4b\u65b0\u6750\u6599\u7684\u5408\u6210\u8def\u7ebf\u3002\u56fe\u795e\u7ecf\u7f51\u7edc (GNN) \u662f\u589e\u957f\u6700\u5feb\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b\u7c7b\u522b\u4e4b\u4e00\u3002\u56fe\u795e\u7ecf\u7f51\u7edc\u4e0e\u5316\u5b66\u548c\u6750\u6599\u79d1\u5b66\u5341\u5206\u5951\u5408\uff0c\u56e0\u4e3a\u5b83\u4eec\u53ef\u4ee5\u76f4\u63a5\u5904\u7406\u5206\u5b50\u548c\u6750\u6599\u7684\u56fe\u5f62\u6216\u7ed3\u6784\u8868\u793a\uff0c\u5e76\u4e14\u901a\u8fc7\u795e\u7ecf\u7f51\u7edc\u7684\u4fe1\u606f\u4f20\u9012\u8fc7\u7a0b\uff0c\u6700\u5927\u9650\u5ea6\u5730\u83b7\u5f97\u5206\u5b50\u548c\u6750\u6599\u7684\u201c\u6784\u6548\u5173\u7cfb\u201d\u3002\u8fd1\u65e5\uff0c\u4e00\u7bc7\u7efc\u8ff0\u6982\u8ff0\u4e86GNN\u7684\u57fa\u672c\u539f\u7406\u3001\u5e7f\u6cdb\u4f7f\u7528\u7684\u6570\u636e\u96c6\u548c\u6700\u5148\u8fdb\u7684\u67b6\u6784\uff0c\u7136\u540e\u8ba8\u8bba\u4e86GNN\u5728\u5316\u5b66\u548c\u6750\u6599\u79d1\u5b66\u4e2d\u7684\u5e7f\u6cdb\u6700\u65b0\u5e94\u7528\uff0c\u5e76\u7ed9\u51fa\u4e86 GNN \u8fdb\u4e00\u6b65\u5f00\u53d1\u548c\u5e94\u7528\u7684\u8def\u7ebf\u56fe\u3002<\/p>\n<p style=\"text-align: center;\"><strong>\u4e8c\u3001\u3010\u6210\u679c\u63a0\u5f71\u3011<\/strong><\/p>\n<p>2022\u5e7411\u6708\uff0c\u5fb7\u56fd\u5361\u5c14\u65af\u9c81\u5384\u7406\u5de5\u5b66\u9662Pascal Friederich\u56e2\u961f\u7efc\u8ff0\u4e86\u56fe\u795e\u7ecf\u7f51\u7edc\uff08GNN\uff09\u5728\u5316\u5b66\u548c\u6750\u6599\u7814\u7a76\u4e2d\u6210\u679c\u548c\u8fdb\u5c55\uff0c\u4e3a\u628a\u63e1\u6700\u65b0\u7684AI4Sci\u7684\u6280\u672f\u624b\u6bb5\u63d0\u4f9b\u4e86\u4e00\u4efd\u8be6\u5c3d\u7684\u5185\u5bb9\u5b9d\u5178\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-medium wp-image-246607 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-1-300x118.png\" alt=\"\" width=\"300\" height=\"118\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-1-300x118.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-1-768x302.png 768w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-1-1024x402.png 1024w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-1.png 1151w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/p>\n<p>\u76f8\u5173\u7814\u7a76\u5de5\u4f5c\u4ee5\u201c<strong>Graph neural networks for materials science and chemistry<\/strong>\u201d\u4e3a\u9898\u53d1\u8868\u5728<em>Communications Materials<\/em>\u4e0a\u3002<\/p>\n<p style=\"text-align: center;\"><strong>\u4e09\u3001\u3010\u6838\u5fc3\u521b\u65b0\u70b9\u3011<\/strong><\/p>\n<p>\u8ba8\u8bba\u4e86\u5f53\u524d\u5e7f\u6cdb\u4f7f\u7528\u7684GNN\u5f62\u5f0f\uff1b\u5c55\u793a\u4e86\u6700\u65b0\u7684GNN\u67b6\u6784\u3001\u5e7f\u6cdb\u4f7f\u7528\u7684\u6570\u636e\u96c6\u4ee5\u53caGNN\u7528\u4e8e\u9006\u5411\u8bbe\u8ba1\u7684\u521d\u6b65\u6210\u679c\u3002<\/p>\n<p style=\"text-align: center;\"><strong>\u56db\u3001\u3010\u6570\u636e\u6982\u89c8\u3011<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-medium wp-image-246609 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-2-300x150.png\" alt=\"\" width=\"300\" height=\"150\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-2-300x150.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-2-768x385.png 768w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-2-1024x513.png 1024w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-2.png 1274w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>1 <\/strong>GNNs\u7684\u5de5\u4f5c\u539f\u7406\u6982\u89c8\u3002<strong>a<\/strong> GNN\u5904\u7406\u5206\u5b50\u548c\u6676\u4f53\u6750\u6599\u65f6\uff0c\u4fe1\u606f\u4f20\u9012\u7684\u793a\u610f\u56fe\u3002<strong>b<\/strong> 2017\u5e74\u4ee5\u6765\uff0c\u5404\u79cdGNNs\u5728QM9\u6570\u636e\u96c6\u4e0a\u7684\u8868\u73b0\u7ed3\u679c\uff0c\u4ee5\u9884\u6d4b\u503c\u7684\u5e73\u5747\u7edd\u5bf9\u8bef\u5dee\u5c55\u793a\uff0c\u7ea2\u8272\u5706\u5708\uff1a\u603b\u80fd\uff1b\u6a58\u8272\u4e09\u89d2\u5f62\uff1aHOMO\uff1b\u84dd\u8272\u5012\u4e09\u89d2\u5f62\uff1aLUMO\u3002 <strong>\u00a9 2023 <\/strong><strong>The Authors<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-medium wp-image-246610 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-3-300x271.png\" alt=\"\" width=\"300\" height=\"271\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-3-300x271.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-3-768x694.png 768w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Picture-3.png 832w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>2 <\/strong>GNN\u5728\u5206\u5b50\u548c\u6750\u6599\u4f53\u7cfb\u4e2d\u6027\u8d28\u9884\u6d4b\u7684\u5e94\u7528\u3002<strong>a <\/strong>GNN\u53ef\u4ee5\u9884\u6d4bADMET\u6027\u8d28\u3001\u53ef\u4ee5\u56ca\u62ec\u539f\u5b50\u7684\u73af\u5883\u4fe1\u606f\u3001\u9884\u6d4b\u5206\u5b50\u5bf9\u871c\u8702\u7684\u6bd2\u6027<strong>b<\/strong>\u57fa\u4e8e\u5f3a\u5316\u5b66\u4e60\u7684GNN\u7528\u4e8e\u5206\u5b50\u7684\u9006\u5411\u8bbe\u8ba1<strong>c <\/strong>GNN\u7528\u4e8e\u65e0\u6a21\u7248\u9006\u5408\u6210<strong>d <\/strong>GNN\u7528\u4e8e\u53ef\u8fc1\u79fb\u6fc0\u53d1\u6001\u52a8\u529b\u5b66\u8fc7\u7a0b\u9884\u6d4b\uff0c\u7c97\u7c92\u5316\u6a21\u578b<strong>e<\/strong>\u53ef\u89e3\u91caGNN\u6a21\u578b<strong>f<\/strong>\u6676\u4f53GNN\u9884\u6d4b\u7532\u70f7\u5728MOF\u4e0a\u7684\u5438\u9644\u4f53\u79ef<strong>g <\/strong>GNN\u9884\u6d4bHF\u6c14\u4f53\u5728Al<sub>2<\/sub>O<sub>3<\/sub>\u8868\u9762\u7684\u53cd\u5e94\u4ee5\u53ca\u591a\u6676\u6750\u6599\u7684\u78c1\u81f4\u4f38\u7f29\u6548\u5e94<strong>h<\/strong> GNN\u7528\u4e8e\u6db2\u76f8\u6216\u73bb\u7483\u6001\u7684\u5206\u7c7b\u3002<strong>\u00a9 2023 The Authors<\/strong><\/p>\n<p style=\"text-align: center;\"><strong>\u88681<\/strong> \u5e38\u7528\u7684\u201c\u5206\u5b50\u56fe\u8868\u793a\u201d\u4e2d\u7684\u8282\u70b9\u3001\u8fb9\u4e0a\u7684\u7279\u5f81\u9009\u53d6<strong>\u00a9 2023 The Authors<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-medium wp-image-246611 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-1-300x240.png\" alt=\"\" width=\"300\" height=\"240\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-1-300x240.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-1.png 586w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/p>\n<p style=\"text-align: center;\"><strong>\u8868<\/strong><strong>2<\/strong> \u5206\u5b50\u548c\u6750\u6599\u7814\u7a76\u4e2d\u201c\u56fe\u673a\u5668\u5b66\u4e60\u201d\u5e38\u7528\u7684\u57fa\u51c6\u6570\u636e\u5e93<strong>\u00a9 2023 The Authors<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-medium wp-image-246612 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-2-259x300.png\" alt=\"\" width=\"259\" height=\"300\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-2-259x300.png 259w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-2.png 588w\" sizes=\"(max-width: 259px) 100vw, 259px\" \/><\/p>\n<p style=\"text-align: center;\"><strong>\u8868<\/strong><strong>3<\/strong> \u201c\u56fe\u795e\u7ecf\u7f51\u7edc\u201d\u67b6\u6784\uff08\u6309\u7c7b\u522b\u5212\u5206\uff09<strong>\u00a9 2023 The Authors<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-medium wp-image-246613 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-3-300x155.png\" alt=\"\" width=\"300\" height=\"155\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-3-300x155.png 300w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-3-768x398.png 768w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-3-1024x530.png 1024w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-3.png 1274w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/p>\n<p style=\"text-align: center;\"><strong>\u88684<\/strong> \u6750\u6599\u9886\u57df\u4e2d\u7684\u6570\u636e\u5e93\uff08\u6309\u5e94\u7528\u7c7b\u522b\u7ed9\u51fa\uff09<strong>\u00a9 2023 The Authors<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-medium wp-image-246614 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-4-290x300.png\" alt=\"\" width=\"290\" height=\"300\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-4-290x300.png 290w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/01\/Table-4.png 646w\" sizes=\"(max-width: 290px) 100vw, 290px\" \/><\/p>\n<p style=\"text-align: center;\"><strong>\u4e94\u3001\u3010\u6210\u679c\u542f\u793a\u3011<\/strong><\/p>\n<p>\u5728AIGC\uff08\u673a\u5668\u5b66\u4e60\u751f\u6210\u5185\u5bb9\uff09\u6210\u4e3a\u6d41\u884c\u7684\u5f53\u4e0b\uff0cAI for Science\u4e5f\u6210\u4e3a\u4e86\u5fc5\u7136\u8d8b\u52bf\u4e4b\u4e00\u3002\u8fc8\u5411\u57fa\u4e8e GNN \u7684\u751f\u6210\u6a21\u578b\u7684\u7b2c\u4e00\u6b65\u5df2\u7ecf\u5b58\u5728\uff0c\u4f46\u662f\u5728\u53ef\u9760\u6027\u548c\u53ef\u8fc1\u79fb\u6027\u65b9\u9762\u5b58\u5728\u8bb8\u591a\u5f00\u653e\u6027\u6311\u6218\u3002\u4e3a\u4e86\u4f7f\u751f\u6210\u6a21\u578b\u66f4\u5177\u5e94\u7528\u76f8\u5173\u6027\uff0c\u672a\u6765\u9700\u8981\u5bf9GNN\u6846\u67b6\u8bbe\u8ba1\u8fdb\u884c\u89c4\u8303\uff0c\u52a0\u5165\u66f4\u591a\u7684\u63a7\u5236\u6761\u4ef6\uff0c\u751f\u6210\u5177\u6709\u671f\u5f85\u6027\u8d28\u7684\u5206\u5b50\u6216\u8005\u6750\u6599\u3002\u6700\u540e\uff0c\u8bbe\u8ba1\u66f4\u591a\u5177\u5907\u53ef\u89e3\u91ca\u6027\u7684GNN \u6a21\u578b\uff0c\u5c06\u6709\u52a9\u4e8e\u66f4\u597d\u5730\u4e86\u89e3\u5927\u578b\u590d\u6742\u6570\u636e\u96c6\u4e2d\u7684\u6f5c\u5728\u76f8\u5173\u6027\u548c\u6700\u7ec8\u56e0\u679c\u5173\u7cfb\uff0c\u6700\u7ec8\u6709\u52a9\u4e8e\u79d1\u5b66\u8ba4\u8bc6\u4e0e\u8fdb\u6b65\u3002<\/p>\n<p><strong>\u539f\u6587\u8be6\u60c5<\/strong>\uff1a <a href=\"https:\/\/www.nature.com\/articles\/s43246-022-00315-6\">https:\/\/www.nature.com\/articles\/s43246-022-00315-6<\/a><\/p>\n<p>\u672c\u6587\u7531Pearl\u4f9b\u7a3f<\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u4e00\u3001\u3010\u5bfc\u8bfb\u3011 \u673a\u5668\u5b66\u4e60\u5728\u5316\u5b66\u548c\u6750\u6599\u79d1\u5b66\u7684\u8bb8\u591a\u9886\u57df\u53d1\u6325\u7740\u8d8a\u6765\u8d8a\u91cd\u8981\u7684\u4f5c\u7528\uff0c\u7528\u4e8e\u9884\u6d4b\u6750\u6599\u7279\u6027\u3001\u52a0\u901f\u6a21\u62df\u3001\u8bbe\u8ba1\u65b0\u7ed3\u6784\u548c\u9884\u6d4b\u65b0\u6750\u6599\u7684\u5408\u6210\u8def\u7ebf\u3002\u56fe\u795e\u7ecf\u7f51\u7edc (GNN) \u662f&#8230;<\/p>\n","protected":false},"author":47262,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[2],"tags":[],"class_list":["post-246606","post","type-post","status-publish","format-standard","hentry","category-keji"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/246606"}],"collection":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/users\/47262"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=246606"}],"version-history":[{"count":4,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/246606\/revisions"}],"predecessor-version":[{"id":246966,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/246606\/revisions\/246966"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=246606"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=246606"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=246606"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}