{"id":1064493,"date":"2021-06-20T01:37:00","date_gmt":"2021-06-20T08:37:00","guid":{"rendered":"https:\/\/newed.any0.dpdns.org\/en-us\/research\/?post_type=msr-blog-post&p=1064493"},"modified":"2024-09-25T00:54:11","modified_gmt":"2024-09-25T07:54:11","slug":"ogb-lsc","status":"publish","type":"msr-blog-post","link":"https:\/\/newed.any0.dpdns.org\/en-us\/research\/articles\/ogb-lsc\/","title":{"rendered":"KDD Cup 2021 | \u5fae\u8f6f\u4e9a\u6d32\u7814\u7a76\u9662Graphormer\u6a21\u578b\u8363\u767bOGB-LSC\u56fe\u9884\u6d4b\u8d5b\u9053\u699c\u9996"},"content":{"rendered":"\n

\u7f16\u8005\u6309\uff1a\u5728\u521a\u521a\u7ed3\u675f\u7684\u7531 KDD Cup 2021 \u548c Open Graph Benchmark \u5b98\u65b9\u8054\u5408\u4e3e\u529e\u7684\u7b2c\u4e00\u5c4a OGB Large-Scale Challenge \u4e2d\uff0c\u6765\u81ea\u5fae\u8f6f\u4e9a\u6d32\u7814\u7a76\u9662\u7684\u7814\u7a76\u5458\u548c\u5927\u8fde\u7406\u5de5\u5927\u5b66\u7b49\u9ad8\u6821\u7684\u5b9e\u4e60\u751f\u4eec\u901a\u8fc7\u501f\u9274 Transformer \u6a21\u578b\u7684\u601d\u8def\uff0c\u521b\u65b0\u6027\u5730\u63d0\u51fa\u4e86\u53ef\u5e94\u7528\u4e8e\u56fe\u7ed3\u6784\u6570\u636e\u7684 Graphormer \u6a21\u578b\uff0c\u5728\u5927\u89c4\u6a21\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u4efb\u52a1\u4e2d\u51fb\u8d25\u4e86\u5168\u7403\u5305\u62ec DeepMind \u5728\u5185\u7684\u591a\u4e2a\u6280\u672f\u5b9e\u529b\u5f3a\u52b2\u7684\u516c\u53f8\u548c\u7814\u7a76\u673a\u6784\uff0c\u53d6\u5f97\u4e86\u7b2c\u4e00\u540d\u7684\u4f73\u7ee9\u3002<\/p>\n\n\n\n

\n\n\n\n

KDD Cup \u5168\u79f0\u4e3a\u56fd\u9645\u77e5\u8bc6\u53d1\u73b0\u548c\u6570\u636e\u6316\u6398\u7ade\u8d5b\uff0c\u81ea1997\u5e74\u5f00\u59cb\uff0c\u7531 ACM \u534f\u4f1a SIGKDD \u5206\u4f1a\u6bcf\u5e74\u4e3e\u529e\u4e00\u6b21\uff0c\u76ee\u524d\u662f\u5168\u7403\u6570\u636e\u6316\u6398\u9886\u57df\u6700\u6709\u5f71\u54cd\u529b\u7684\u8d5b\u4e8b\uff0c\u5176\u6240\u8bbe\u6bd4\u8d5b\u9898\u76ee\u5177\u6709\u76f8\u5f53\u9ad8\u7684\u5b9e\u9645\u610f\u4e49\u548c\u5546\u4e1a\u4ef7\u503c\u3002\u591a\u5e74\u6765\uff0c\u8be5\u8d5b\u4e8b\u6bcf\u5e74\u90fd\u5438\u5f15\u7740\u4f17\u591a\u4e16\u754c\u9876\u7ea7\u7684 AI \u7814\u7a76\u673a\u6784\u4e0e\u4f01\u4e1a\u7684\u53c2\u4e0e\uff0c\u5e76\u4e14\u50ac\u751f\u4e86\u5927\u91cf\u7684\u7ecf\u5178\u6bd4\u8d5b\u548c\u7ecf\u5178\u7b97\u6cd5\u3002<\/p>\n\n\n\n

\u4eca\u5e74\uff0cKDD Cup 2021 \u9996\u6b21\u4e0e\u65af\u5766\u798f\u5927\u5b66\u56fe\u795e\u7ecf\u7f51\u7edc\u6743\u5a01 Jure Leskovec \u6559\u6388\u9886\u5bfc Open Graph Benchmark\uff08OGB\uff09\u56e2\u961f\u5408\u4f5c\uff0c\u8054\u5408\u4e3e\u529e\u7b2c\u4e00\u5c4a OGB Large-Scale Challenge\uff0c\u5171\u6709500\u4f59\u4e2a\u6765\u81ea\u5168\u7403\u5404\u5730\u7684\u961f\u4f0d\u53c2\u8d5b\u3002\u5927\u8d5b\u4e8e\u672c\u5468\u521a\u521a\u7ed3\u675f\uff0c\u7531\u5fae\u8f6f\u4e9a\u6d32\u7814\u7a76\u9662\u7684\u7814\u7a76\u5458\u548c\u5927\u8fde\u7406\u5de5\u5927\u5b66\u7b49\u9ad8\u6821\u7684\u5b9e\u4e60\u751f\u7ec4\u6210\u7684\u56e2\u961f\u5728\u56fe\u9884\u6d4b\u8d5b\u9053\u6458\u5f97\u6842\u51a0<\/strong>\uff08\u5b98\u65b9\u7ade\u8d5b\u7ed3\u679c\u7f51\u9875\u94fe\u63a5\uff1ahttps:\/\/ogb.stanford.edu\/kddcup2021\/results\/\uff09\u3002<\/p>\n\n\n\n

\"\u56fe1\uff1a\u5fae\u8f6f\u4e9a\u6d32\u7814\u7a76\u9662\u7684\u7814\u7a76\u5458\u548c\u5b9e\u4e60\u751f\u7ec4\u6210\u7684\u56e2\u961f\u5728
\u56fe1\uff1a\u5fae\u8f6f\u4e9a\u6d32\u7814\u7a76\u9662\u7684\u7814\u7a76\u5458\u548c\u5b9e\u4e60\u751f\u7ec4\u6210\u7684\u56e2\u961f\u5728 OGB-LSC \u56fe\u9884\u6d4b\u8d5b\u9053\u6458\u5f97\u6842\u51a0\uff0c\u56e2\u961f\u6210\u5458\u5305\u62ec\uff1a\u5e94\u627f\u8f69\uff08\u5927\u8fde\u7406\u5de5\u5927\u5b66\uff09\u3001\u6768\u660e\u5947\uff08\u5927\u8fde\u7406\u5de5\u5927\u5b66\uff09\u3001\u7f57\u80dc\u6770\uff08\u5317\u4eac\u5927\u5b66\uff09\u3001\u8521\u5929\u4e50\uff08\u666e\u6797\u65af\u987f\u5927\u5b66\uff09\u3001\u67ef\u56fd\u9716\uff08\u5fae\u8f6f\u4e9a\u6d32\u7814\u7a76\u9662\uff09\u3001\u8d3a\u7b1b\uff08\u5fae\u8f6f\u4e9a\u6d32\u7814\u7a76\u9662\uff09\u3001\u90d1\u4e66\u65b0\uff08\u5fae\u8f6f\u4e9a\u6d32\u7814\u7a76\u9662\uff09\u3001\u5434\u627f\u9716\uff08\u53a6\u95e8\u5927\u5b66\uff09\u3001\u738b\u5b87\u65b0\uff08\u5927\u8fde\u7406\u5de5\u5927\u5b66\uff09\u3001\u7533\u5f66\u660e\uff08\u5927\u8fde\u7406\u5de5\u5927\u5b66\uff09<\/em><\/figcaption><\/figure>\n\n\n\n

\u9488\u5bf9\u56fe\u9884\u6d4b\u4efb\u52a1\uff0c\u5927\u8d5b\u7ed9\u51fa\u7684\u8d5b\u9898\u4e3a\u201c\u6839\u636e\u7ed9\u5b9a\u7684 2D \u5206\u5b50\u5316\u5b66\u7ed3\u6784\u56fe\u9884\u6d4b\u5206\u5b50\u6027\u8d28\u201d\u3002\u7531\u4e8e\u8fd1\u5e74\u6765\u4eba\u5de5\u667a\u80fd\u5728\u751f\u7269\u533b\u5b66\u3001\u6750\u6599\u53d1\u73b0\u7b49\u9886\u57df\u7684\u63a2\u7d22\u6301\u7eed\u53d7\u5230\u5173\u6ce8\uff0c\u56e0\u6b64\u8be5\u8d5b\u9053\u7ade\u4e89\u6fc0\u70c8\u5f02\u5e38\uff0c\u201c\u9ad8\u624b\u201d\u4e91\u96c6\u3002\u53ea\u6709\u4e3b\u52a8\u6c42\u53d8\uff0c\u624d\u80fd\u5728\u4f17\u591a\u9ad8\u624b\u4e2d\u8131\u9896\u800c\u51fa\u3002\u4e3a\u6b64\uff0c\u5fae\u8f6f\u4e9a\u6d32\u7814\u7a76\u9662\u7684\u7814\u7a76\u5458\u4eec\u901a\u8fc7\u501f\u9274 Transformer \u6a21\u578b\u7684\u601d\u8def\uff0c\u63d0\u51fa\u4e86\u53ef\u5e94\u7528\u4e8e\u56fe\u7ed3\u6784\u6570\u636e\u7684 Graphormer \u6a21\u578b<\/strong>\uff0c\u5c55\u73b0\u4e86\u8de8\u9886\u57df\u7814\u7a76\u7684\u521b\u65b0\u6210\u679c\uff0c\u5e76\u5e0c\u671b\u501f\u6b64\u4e3a\u5404\u4e2a\u9886\u57df\u7684\u6280\u672f\u53d8\u9769\u5e26\u6765\u4e00\u4e9b\u542f\u53d1\u3002\u56e2\u961f\u73b0\u5df2\u5c06\u8bba\u6587\u548c\u4ee3\u7801\u516c\u5f00\u53d1\u8868\u5728 arXiv \u548c GitHub \u4e0a\u3002<\/p>\n\n\n\n

\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/arxiv.org\/abs\/2106.05234<\/p>\n\n\n\n

\u4ee3\u7801\u94fe\u63a5\uff1ahttps:\/\/github.com\/microsoft\/Graphormer<\/p>\n\n\n\n

\u5c06Transformer\u5e94\u7528\u4e8e\u56fe\u6570\u636e\uff0c\u6838\u5fc3\u5728\u4e8e\u5982\u4f55\u6b63\u786e\u7f16\u7801\u201c\u56fe\u7ed3\u6784\u201d<\/h2>\n\n\n\n

\u4e3a\u4e86\u5f97\u5230\u66f4\u7cbe\u786e\u7684\u5206\u5b50\u6027\u8d28\uff0c\u8ba1\u7b97\u5316\u5b66\u5bb6\u4eec\u5e38\u4f7f\u7528\u57fa\u4e8e\u91cf\u5b50\u529b\u5b66\u529b\u573a\u7684\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba DFT \uff08Density Functional Theory\uff09\u9884\u6d4b\uff0c\u7136\u800c\u8be5\u65b9\u6cd5\u975e\u5e38\u8017\u65f6\u3002\u82e5\u76f4\u63a5\u4f7f\u7528\u56fe\u795e\u7ecf\u7f51\u7edc GNN \u6a21\u578b\uff0c\u8f93\u5165\u5206\u5b50\u7684 2D \u7ed3\u6784\uff0c\u5219\u53ef\u4ee5\u5feb\u901f\u800c\u51c6\u786e\u5730\u9884\u6d4b\u5206\u5b50\u6027\u8d28\uff0c\u5e76\u4e14\u5728\u51e0\u79d2\u949f\u5185\u5c31\u80fd\u591f\u5b8c\u6210\u3002\u56e0\u6b64\uff0c\u76ee\u524d\u56fe\u9884\u6d4b\u9886\u57df\u7684\u4e3b\u6d41\u7b97\u6cd5\u4e3b\u8981\u662f\u56fe\u795e\u7ecf\u7f51\u7edc\uff08GNN\uff09\u6a21\u578b\u53ca\u5176\u53d8\u79cd\uff0c\u6bd4\u5982\u56fe\u5377\u79ef\u7f51\u7edc\uff08Graph Convolutional Net\uff09\u3001\u56fe\u6ce8\u610f\u529b\u7f51\u7edc\uff08Graph Attention Net\uff09\u3001\u56fe\u540c\u6784\u7f51\u7edc\uff08Graph isomorphic Net\uff09\u7b49\u3002<\/p>\n\n\n\n

\u4f46\u662f\uff0c\u8fd9\u4e9b\u56fe\u795e\u7ecf\u7f51\u7edc\u7684\u7ed3\u6784\u76f8\u5bf9\u7b80\u5355\uff0c\u8868\u8fbe\u80fd\u529b\u6709\u9650\uff0c\u4e14\u7ecf\u5e38\u4f1a\u51fa\u73b0\u8fc7\u5ea6\u5e73\u6ed1\uff08Over-Smoothing\uff09\u7684\u95ee\u9898\uff0c\u5373\u65e0\u6cd5\u901a\u8fc7\u5806\u6df1\u7f51\u7edc\u800c\u589e\u52a0 GNN \u7684\u8868\u8fbe\u80fd\u529b\u3002\u4e3a\u6b64\uff0c\u5fae\u8f6f\u4e9a\u6d32\u7814\u7a76\u9662\u7684\u7814\u7a76\u5458\u4eec\u8f6c\u53d8\u601d\u8def\uff0c\u5e0c\u671b\u53ef\u4ee5\u5728\u56fe\u9884\u6d4b\u5b66\u4e60\u4efb\u52a1\u4e2d\u4ece\u56fe\u8868\u8fbe\u80fd\u529b\u7740\u624b\uff0c\u6765\u63d0\u5347\u56fe\u9884\u6d4b\u6027\u80fd<\/strong>\u3002<\/p>\n\n\n\n

\u7814\u7a76\u5458\u4eec\u770b\u5230\uff0cTransformer \u6a21\u578b\u5177\u6709\u5f88\u5f3a\u7684\u6a21\u578b\u8868\u8fbe\u80fd\u529b\uff0c\u6ca1\u6709\u5176\u4ed6\u56fe\u795e\u7ecf\u7f51\u7edc\u6240\u5b58\u5728\u7684\u4e0a\u8ff0\u5f31\u70b9\u3002\u5fae\u8f6f\u4e9a\u6d32\u7814\u7a76\u9662\u673a\u5668\u5b66\u4e60\u7ec4\u5bf9 Transformer \u6a21\u578b\u7ed3\u6784\u6709\u7740\u6df1\u523b\u7684\u7406\u89e3\uff0c\u8fd1\u51e0\u5e74\u5728\u9876\u7ea7\u56fd\u9645\u5b66\u672f\u4f1a\u8bae\u5982 ICML\u3001NeurIPS\u3001ICLR \u4e0a\u53d1\u8868\u4e86\u8bb8\u591a\u5173\u4e8e\u5982\u4f55\u6539\u8fdb Transformer \u7684\u8bba\u6587\uff0c\u57fa\u4e8e\u8fd9\u4e9b\u5bf9\u6a21\u578b\u672c\u8d28\u7684\u8ba4\u8bc6\uff0c\u7814\u7a76\u5458\u4eec\u76f8\u4fe1 Transformer \u7684\u4e0d\u5c11\u4f18\u52bf\u5728\u56fe\u6570\u636e\u4e0a\u4e5f\u53ef\u4ee5\u53d1\u6325\u5de8\u5927\u7684\u4f5c\u7528\u3002<\/p>\n\n\n\n

\u7ecf\u5178\u7684 Transformer \u6a21\u578b\u662f\u5904\u7406\u5e8f\u5217\u7c7b\u578b\u6570\u636e\u7684\uff0c\u5982\u81ea\u7136\u8bed\u8a00\u3001\u8bed\u97f3\u7b49\u7b49\uff0c\u90a3\u4e48\u5982\u4f55\u8ba9\u8fd9\u4e2a\u6a21\u578b\u5904\u7406\u56fe\u7c7b\u578b\u6570\u636e\u5462\uff1f\u7814\u7a76\u5458\u4eec\u8ba4\u4e3a\u6700\u91cd\u8981\u7684\u662f\u8ba9 Transformer \u5b66\u4f1a\u7f16\u7801\u56fe\u7684\u7ed3\u6784\u4fe1\u606f\u3002Transformer \u7684\u6838\u5fc3\u5728\u4e8e\u5176\u81ea\u6ce8\u610f\u529b\u673a\u5236\uff0c\u901a\u8fc7\u5728\u8ba1\u7b97\u4e2d\u8f93\u5165\u4e0d\u540c\u4f4d\u7f6e\u8bed\u4e49\u4fe1\u606f\u7684\u76f8\u5173\u6027\uff0c\u53ef\u4ee5\u6355\u6349\u5230\u4fe1\u606f\u4e4b\u95f4\u7684\u5173\u7cfb\uff0c\u5e76\u4e14\u53ef\u57fa\u4e8e\u8fd9\u4e9b\u5173\u7cfb\u5f97\u5230\u5bf9\u6574\u4e2a\u8f93\u5165\u5b8c\u6574\u7684\u8868\u8fbe\uff08representation\uff09\u3002\u7136\u800c\uff0c\u81ea\u6ce8\u610f\u529b\u673a\u5236\u65e0\u6cd5\u6355\u6349\u5230\u7ed3\u6784\u4fe1\u606f\u3002\u5bf9\u4e8e\u81ea\u7136\u8bed\u8a00\u5e8f\u5217\u800c\u8a00\uff0c\u8f93\u5165\u5e8f\u5217\u7684\u7ed3\u6784\u4fe1\u606f\u53ef\u4ee5\u7b80\u5355\u8ba4\u4e3a\u662f\u8bcd\u4e0e\u8bcd\u7684\u76f8\u5bf9\u987a\u5e8f\uff0c\u4ee5\u53ca\u6bcf\u4e2a\u8bcd\u5728\u53e5\u5b50\u4e2d\u7684\u4f4d\u7f6e\u3002\u5bf9\u4e8e\u56fe\u6570\u636e\u800c\u8a00\uff0c\u8fd9\u79cd\u7ed3\u6784\u4fe1\u606f\u66f4\u52a0\u590d\u6742\u3001\u591a\u5143\uff0c\u4f8b\u5982\u5728\u56fe\u4e0a\u7684\u6bcf\u4e2a\u8282\u70b9\u90fd\u6709\u4e0d\u540c\u6570\u91cf\u7684\u90bb\u5c45\u8282\u70b9\uff0c\u4e24\u4e2a\u8282\u70b9\u4e4b\u95f4\u53ef\u4ee5\u6709\u591a\u79cd\u8def\u5f84\uff0c\u6bcf\u4e2a\u8fb9\u4e0a\u90fd\u53ef\u80fd\u5305\u542b\u91cd\u8981\u7684\u4fe1\u606f\u3002\u5982\u4f55\u5728\u56fe\u6570\u636e\u4e2d\u6210\u529f\u5e94\u7528 Transformer \u7684\u6838\u5fc3\u4f18\u52bf\uff0c\u6700\u5173\u952e\u7684\u96be\u9898\u662f\u8981\u786e\u4fdd\u6a21\u578b\u53ef\u4ee5\u6b63\u786e\u5229\u7528\u8fd9\u4e9b\u56fe\u7ed3\u6784\u4fe1\u606f\u3002<\/p>\n\n\n\n

\u56fe\u7ed3\u6784\u6570\u636e\u4e0a\u7684Transformer\u53d8\u79cdGraphormer<\/h2>\n\n\n\n

\u4e3a\u4e86\u628a Transformer \u6a21\u578b\u5f3a\u5927\u7684\u8868\u8fbe\u80fd\u529b\u5f15\u5165\u56fe\u7ed3\u6784\u6570\u636e\u4e2d\uff0c\u7814\u7a76\u5458\u4eec\u63d0\u51fa\u4e86 Graphormer \u6a21\u578b\u3002Graphormer \u6a21\u578b\u5f15\u5165\u4e86\u4e09\u79cd\u7ed3\u6784\u7f16\u7801\uff0c\u4ee5\u5e2e\u52a9 Transformer \u6a21\u578b\u6355\u6349\u56fe\u7684\u7ed3\u6784\u4fe1\u606f\u3002\u8fd9\u4e9b\u7ed3\u6784\u7f16\u7801\u8ba9 Graphormer \u6a21\u578b\u7684\u81ea\u6ce8\u610f\u529b\u5c42\u53ef\u4ee5\u6210\u529f\u6355\u6349\u5230\u66f4\u201c\u91cd\u8981\u201d\u7684\u8282\u70b9\u6216\u8282\u70b9\u5bf9\uff0c\u4ece\u800c\u4ee4\u540e\u7eed\u7684\u6ce8\u610f\u529b\u6743\u91cd\u5206\u914d\u66f4\u51c6\u786e\u3002<\/p>\n\n\n\n

\"\u56fe2\uff1aGraphormer
\u56fe2\uff1aGraphormer \u6a21\u578b\u7684\u4e09\u79cd\u7ed3\u6784\u7f16\u7801<\/em><\/figcaption><\/figure>\n\n\n\n

\u7b2c\u4e00\u79cd\u7f16\u7801\uff0cCentrality Encoding\uff08\u4e2d\u5fc3\u6027\u7f16\u7801\uff09<\/strong>\u3002Centrality\uff08\u4e2d\u5fc3\u6027\uff09\u662f\u63cf\u8ff0\u56fe\u4e2d\u8282\u70b9\u91cd\u8981\u6027\u7684\u4e00\u4e2a\u5173\u952e\u8861\u91cf\u6307\u6807\u3002\u56fe\u7684\u4e2d\u5fc3\u6027\u6709\u591a\u79cd\u8861\u91cf\u65b9\u6cd5\uff0c\u4f8b\u5982\u4e00\u4e2a\u8282\u70b9\u7684\u201c\u5ea6\u201d\uff08degree\uff09\u8d8a\u5927\uff0c\u4ee3\u8868\u8fd9\u4e2a\u8282\u70b9\u4e0e\u5176\u4ed6\u8282\u70b9\u76f8\u8fde\u63a5\u7684\u8fb9\u8d8a\u591a\uff0c\u90a3\u4e48\u5f80\u5f80\u8fd9\u6837\u7684\u8282\u70b9\u5c31\u4f1a\u66f4\u91cd\u8981\uff0c\u5982\u5728\u75be\u75c5\u4f20\u64ad\u8def\u7ebf\u4e2d\u7684\u8d85\u7ea7\u4f20\u64ad\u8005\uff0c\u6216\u793e\u4ea4\u7f51\u7edc\u4e0a\u7684\u5927V\u3001\u660e\u661f\u7b49\u3002Centrality \u8fd8\u53ef\u4ee5\u4f7f\u7528\u5176\u4ed6\u65b9\u6cd5\u8fdb\u884c\u5ea6\u91cf\uff0c\u5982 Closeness\u3001Betweenness\u3001Page Rank \u7b49\u3002\u5728 Graphormer \u4e2d\uff0c\u7814\u7a76\u5458\u4eec\u91c7\u7528\u4e86\u6700\u7b80\u5355\u7684\u5ea6\u4fe1\u606f\u4f5c\u4e3a\u4e2d\u5fc3\u6027\u7f16\u7801\uff0c\u4e3a\u6a21\u578b\u5f15\u5165\u8282\u70b9\u91cd\u8981\u6027\u7684\u4fe1\u606f\u3002<\/p>\n\n\n\n

\u7b2c\u4e8c\u79cd\u7f16\u7801\uff0cSpatial Encoding\uff08\u7a7a\u95f4\u7f16\u7801\uff09<\/strong>\u3002\u5b9e\u9645\u4e0a\u56fe\u7ed3\u6784\u4fe1\u606f\u4e0d\u4ec5\u5305\u542b\u4e86\u6bcf\u4e2a\u8282\u70b9\u4e0a\u7684\u91cd\u8981\u6027\uff0c\u4e5f\u5305\u542b\u4e86\u8282\u70b9\u4e4b\u95f4\u7684\u91cd\u8981\u6027\u3002\u4f8b\u5982\uff1a\u90bb\u5c45\u8282\u70b9\u6216\u8ddd\u79bb\u76f8\u8fd1\u7684\u8282\u70b9\u4e4b\u95f4\u5f80\u5f80\u76f8\u5173\u6027\u6bd4\u8ddd\u79bb\u8f83\u8fdc\u7684\u8282\u70b9\u76f8\u5173\u6027\u9ad8\u3002\u56e0\u6b64\uff0c\u7814\u7a76\u5458\u4eec\u4e3a Graphormer \u8bbe\u8ba1\u4e86\u7a7a\u95f4\u7f16\u7801\uff1a\u7ed9\u5b9a\u4e00\u4e2a\u5408\u7406\u7684\u8ddd\u79bb\u5ea6\u91cf \u03d5(v_i, v_j), \u6839\u636e\u4e24\u4e2a\u8282\u70b9(v_i, v_j)\u4e4b\u95f4\u7684\u8ddd\u79bb\uff0c\u4e3a\u5176\u5206\u914d\u76f8\u5e94\u7684\u7f16\u7801\u5411\u91cf\u3002\u8ddd\u79bb\u5ea6\u91cf \u03d5(\u22c5) \u7684\u9009\u62e9\u591a\u79cd\u591a\u6837\uff0c\u5bf9\u4e8e\u4e00\u822c\u6027\u7684\u56fe\u6570\u636e\u53ef\u4ee5\u9009\u62e9\u65e0\u6743\u6216\u5e26\u6743\u7684\u6700\u77ed\u8def\u5f84\uff0c\u800c\u5bf9\u4e8e\u7279\u522b\u7684\u56fe\u6570\u636e\u5219\u53ef\u4ee5\u6709\u9488\u5bf9\u6027\u7684\u9009\u62e9\u8ddd\u79bb\u5ea6\u91cf\uff0c\u4f8b\u5982\u7269\u6d41\u8282\u70b9\u4e4b\u95f4\u7684\u6700\u5927\u6d41\u91cf\uff0c\u5316\u5b66\u5206\u5b50 3D \u7ed3\u6784\u4e2d\u539f\u5b50\u4e4b\u95f4\u7684\u6b27\u6c0f\u8ddd\u79bb\u7b49\u7b49\u3002\u4e3a\u4e86\u4e0d\u5931\u4e00\u822c\u6027\uff0cGraphormer \u5728\u5b9e\u9a8c\u4e2d\u91c7\u53d6\u4e86\u65e0\u6743\u7684\u6700\u77ed\u8def\u5f84\u4f5c\u4e3a\u7a7a\u95f4\u7f16\u7801\u7684\u8ddd\u79bb\u5ea6\u91cf\u3002<\/p>\n\n\n\n

\u7b2c\u4e09\u79cd\u7f16\u7801\uff0cEdge Encoding\uff08\u8fb9\u4fe1\u606f\u7f16\u7801\uff09<\/strong>\u3002\u5bf9\u4e8e\u5f88\u591a\u7684\u56fe\u4efb\u52a1\uff0c\u8fde\u8fb9\u4e0a\u7684\u4fe1\u606f\u6709\u975e\u5e38\u91cd\u8981\u7684\u4f5c\u7528\uff0c\u4f8b\u5982\u8fde\u8fb9\u4e0a\u7684\u8ddd\u79bb\u3001\u6d41\u91cf\u7b49\u7b49\u3002\u7136\u800c\u4e3a\u5904\u7406\u5e8f\u5217\u6570\u636e\u800c\u8bbe\u8ba1\u7684 Transformer \u6a21\u578b\u5e76\u4e0d\u5177\u5907\u6355\u6349\u8fde\u8fb9\u4e0a\u7684\u4fe1\u606f\u7684\u80fd\u529b\uff0c\u56e0\u4e3a\u5e8f\u5217\u6570\u636e\u4e2d\u5e76\u4e0d\u5b58\u5728\u201c\u8fde\u8fb9\u201d\u7684\u6982\u5ff5\u3002\u56e0\u6b64\uff0c\u7814\u7a76\u5458\u4eec\u8bbe\u8ba1\u4e86\u8fb9\u4fe1\u606f\u7f16\u7801\uff0c\u5c06\u8fde\u8fb9\u4e0a\u7684\u4fe1\u606f\u4f5c\u4e3a\u6743\u91cd\u504f\u7f6e\uff08Bias\uff09\u5f15\u5165\u6ce8\u610f\u529b\u673a\u5236\u4e2d\u3002\u5177\u4f53\u6765\u8bf4\uff0c\u5728\u8ba1\u7b97\u4e24\u4e2a\u8282\u70b9\u4e4b\u95f4\u7684\u76f8\u5173\u6027\u65f6\uff0c\u7814\u7a76\u5458\u4eec\u5bf9\u8fd9\u4e24\u4e2a\u8282\u70b9\u6700\u77ed\u8def\u5f84\u4e0a\u7684\u8fde\u8fb9\u7279\u5f81\u8fdb\u884c\u52a0\u6743\u6c42\u548c\u4f5c\u4e3a\u6ce8\u610f\u529b\u504f\u7f6e\uff0c\u5176\u4e2d\u6743\u91cd\u662f\u53ef\u5b66\u4e60\u7684\u3002<\/p>\n\n\n\n

\u4e0e\u6b64\u540c\u65f6\uff0c\u7814\u7a76\u5458\u4eec\u8fd8\u4ece\u7406\u8bba\u89d2\u5ea6\u8bc1\u660e\u4e86\u5f53\u524d\u6d41\u884c\u7684 GNN \u7f51\u7edc\u5982 GCN\u3001GIN\u3001GraphSage \u7b49\uff0c\u90fd\u662f Graphormer \u7684\u7279\u4f8b\uff1a\u5728\u4e3a Graphormer \u8bbe\u5b9a\u7279\u6b8a\u7684\u53c2\u6570\u65f6\uff0c\u8fd9\u4e9b GNN \u4e2d\u7684\u64cd\u4f5c\u53ef\u4ee5\u88ab Graphormer \u6240\u8986\u76d6\u3002\u4f8b\u5982\uff0c\u5f53\u4e24\u4e2a\u8282\u70b9\u4e3a\u90bb\u5c45\u8282\u70b9\u65f6\uff0c\u5c06\u7a7a\u95f4\u7f16\u7801\u8bbe\u4e3a0\uff0c\u6216\u5c06\u7a7a\u95f4\u7f16\u7801\u8bbe\u4e3a-\u221e\uff0c\u5e76\u4e14\u4ee4 W_Q=W_K=0, W_V=I\uff0c\u5219\u81ea\u6ce8\u610f\u529b\u5c42\u5373\u6210\u4e3a GCN\u3001GraphSage \u7b49\u7f51\u7edc\u4e2d\u7684 MEAN Aggregation \u64cd\u4f5c\u3002\u56e0\u6b64\uff0cGraphormer \u80fd\u591f\u53d6\u5f97\u6bd4 GNN \u6a21\u578b\u66f4\u597d\u7684\u6548\u679c\u4e5f\u662f\u7406\u6240\u5e94\u5f53\u7684\u3002<\/p>\n\n\n\n

\u6b64\u5916\uff0c\u7814\u7a76\u5458\u4eec\u8fd8\u5728\u591a\u4e2a\u4e3b\u6d41\u56fe\u9884\u6d4b\u4efb\u52a1\u6392\u884c\u699c\u4e0a\u9a8c\u8bc1\u4e86 Graphormer \u7684\u6548\u679c\u3002\u4f8b\u5982\uff0cOGB \u6570\u636e\u96c6\u4e2d\u7684 ogbg-molhiv \u4efb\u52a1\uff08\u9884\u6d4b\u662f\u5426\u88ab HIV \u75c5\u6bd2\u611f\u67d3\uff09\uff0cogbg-molpcba \u4efb\u52a1\uff08\u9884\u6d4b\u5206\u5b50\u768464\u79cd\u6027\u8d28\uff09\u4ee5\u53ca Benchmarking-GNN \u6570\u636e\u96c6\u4e2d\u7684 ZINC \u4efb\u52a1\uff08\u5bf9\u771f\u5b9e\u4e16\u754c\u4e2d\u5b58\u5728\u7684\u5206\u5b50\u7684\u53d7\u9650\u6eb6\u89e3\u5ea6 Constrained Solubility \u8fdb\u884c\u9884\u6d4b\uff09\u3002Graphormer \u5747\u53d6\u5f97\u4e86\u4f18\u5f02\u7684\u6210\u7ee9\uff0c\u5177\u4f53\u6d4b\u8bd5\u7ed3\u679c\u5982\u4e0b\u56fe\uff1a<\/p>\n\n\n\n

\"\u56fe3\uff1aGraphormer
\u56fe3\uff1aGraphormer \u6a21\u578b\u5728 ogbg-molhiv\u3001 ogbg-molpcba \u548c ZINC \u6570\u636e\u96c6\u4e0a\u7684\u6d4b\u8bd5\u7ed3\u679c<\/em><\/figcaption><\/figure>\n\n\n\n

\u4e0d\u6b62\u4e8e\u5206\u5b50\u6027\u8d28\u9884\u6d4b<\/h2>\n\n\n\n

\u8fd1\u5e74\u6765\uff0c\u5fae\u8f6f\u4e9a\u6d32\u7814\u7a76\u9662\u4e00\u76f4\u5728\u63a2\u7d22\u5982\u4f55\u5229\u7528 AI \u7684\u6280\u672f\u624b\u6bb5\u4e0e\u4e0d\u540c\u57fa\u7840\u79d1\u5b66\u9886\u57df\u8fdb\u884c\u8de8\u754c\u7814\u7a76\u5408\u4f5c\uff0c\u5982\u751f\u7269\u5b66\u3001\u73af\u5883\u79d1\u5b66\u3001\u7269\u7406\u5b66\u7b49\u7b49\uff0c\u5e76\u4ea7\u751f\u4e86\u5927\u91cf\u7684\u521b\u65b0\u7814\u7a76\u6210\u679c\u3002<\/p>\n\n\n\n

Graphormer \u5728\u8bbe\u8ba1\u4e4b\u521d\u5e76\u975e\u53ea\u9488\u5bf9\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u573a\u666f\uff0c\u5176\u91c7\u7528\u7684\u4e09\u79cd\u7f16\u7801\u5177\u6709\u901a\u7528\u6027\uff0c\u53ef\u4ee5\u5e94\u7528\u4e8e\u66f4\u5e7f\u6cdb\u7684\u56fe\u6570\u636e\u573a\u666f\u4e2d\uff0c\u4f8b\u5982\uff0c\u793e\u4ea4\u7f51\u7edc\u7684\u63a8\u8350\u548c\u5e7f\u544a\u3001\u77e5\u8bc6\u56fe\u8c31\u3001\u81ea\u52a8\u9a7e\u9a76\u7684\u96f7\u8fbe\u70b9\u4e91\u6570\u636e\u3001\u5bf9\u4ea4\u901a\u7269\u6d41\u8fd0\u8f93\u7b49\u7684\u65f6\u7a7a\u9884\u6d4b\u548c\u4f18\u5316\u3001\u7a0b\u5e8f\u7406\u89e3\u548c\u751f\u6210\u7b49\u7b49\uff0c\u8fd8\u5305\u62ec\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u6240\u6d89\u53ca\u7684\u884c\u4e1a\uff0c\u6bd4\u5982\u836f\u7269\u53d1\u6398\u3001\u6750\u6599\u53d1\u73b0\u3001\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u3001\u86cb\u767d\u8d28\u7ed3\u6784\u9884\u6d4b\u7b49\u7b49\u3002\u7814\u7a76\u5458\u4eec\u8868\u793a\uff0c\u4e0b\u4e00\u6b65\u5c06\u5728\u66f4\u591a\u7684\u4efb\u52a1\u4e2d\u63a2\u7d22 Graphormer \u6a21\u578b\u7684\u6f5c\u80fd\u3002\u76f8\u4fe1\u672a\u6765\uff0c\u5404\u4e2a\u79d1\u5b66\u9886\u57df\u4e0e AI \u7684\u5bc6\u5207\u7ed3\u5408\u5c06\u4e3a\u9886\u57df\u7684\u53d1\u5c55\u5e26\u6765\u66f4\u4e3a\u975e\u5e38\u5e7f\u9614\u7684\u7a7a\u95f4\u3002<\/p>\n\n\n\n

\u6b22\u8fce\u5927\u5bb6\u4f7f\u7528 Graphormer \u6a21\u578b\uff0c\u4e3a\u6a21\u578b\u7684\u63d0\u5347\u63d0\u51fa\u5b9d\u8d35\u5efa\u8bae\uff0c\u4e0e\u6211\u4eec\u5171\u540c\u63a8\u8fdb\u76f8\u5173\u9886\u57df\u7684\u6280\u672f\u8fdb\u5c55\u3002<\/p>\n\n\n\n

\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/arxiv.org\/abs\/2106.05234<\/p>\n\n\n\n

\u4ee3\u7801\u94fe\u63a5\uff1ahttps:\/\/github.com\/microsoft\/Graphormer<\/p>\n\n\n\n

\u672c\u6587\u8d21\u732e\u4f5c\u8005\uff1a\u90d1\u4e66\u65b0\u3001\u8d3a\u7b1b<\/p>\n","protected":false},"excerpt":{"rendered":"

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\u5168\u79f0\u4e3a\u56fd\u9645\u77e5\u8bc6\u53d1\u73b0\u548c\u6570\u636e\u6316\u6398\u7ade\u8d5b\uff0c\u81ea1997\u5e74\u5f00\u59cb\uff0c\u7531 ACM \u534f\u4f1a SIGKDD \u5206\u4f1a\u6bcf\u5e74\u4e3e\u529e\u4e00\u6b21\uff0c\u76ee\u524d\u662f\u5168\u7403\u6570\u636e\u6316\u6398\u9886\u57df\u6700\u6709\u5f71\u54cd\u529b\u7684\u8d5b\u4e8b\uff0c\u5176\u6240\u8bbe\u6bd4\u8d5b\u9898\u76ee\u5177\u6709\u76f8\u5f53\u9ad8\u7684\u5b9e\u9645\u610f\u4e49\u548c\u5546\u4e1a\u4ef7\u503c\u3002\u591a\u5e74\u6765\uff0c\u8be5\u8d5b\u4e8b\u6bcf\u5e74\u90fd\u5438\u5f15\u7740\u4f17\u591a\u4e16\u754c\u9876\u7ea7\u7684 AI \u7814\u7a76\u673a\u6784\u4e0e\u4f01\u4e1a\u7684\u53c2\u4e0e\uff0c\u5e76\u4e14\u50ac\u751f\u4e86\u5927\u91cf\u7684\u7ecf\u5178\u6bd4\u8d5b\u548c\u7ecf\u5178\u7b97\u6cd5\u3002 \u4eca\u5e74\uff0cKDD Cup 2021 \u9996\u6b21\u4e0e\u65af\u5766\u798f\u5927\u5b66\u56fe\u795e\u7ecf\u7f51\u7edc\u6743\u5a01 Jure Leskovec \u6559\u6388\u9886\u5bfc Open Graph 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