{"id":34808,"date":"2024-12-13T10:57:58","date_gmt":"2024-12-13T02:57:58","guid":{"rendered":"https:\/\/17aitech.com\/?p=34808"},"modified":"2024-12-13T10:57:58","modified_gmt":"2024-12-13T02:57:58","slug":"%e5%8c%96%e5%ad%a6%e9%80%86%e5%90%88%e6%88%90sota%ef%bc%81%e4%b8%8a%e6%b5%b7%e4%ba%a4%e5%a4%a7%e5%9b%a2%e9%98%9f%e6%8f%90%e5%87%basmiles%e5%af%b9%e9%bd%90%e6%8a%80%e6%9c%af%e5%ae%9e%e7%8e%b0%e9%ab%98","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=34808","title":{"rendered":"\u5316\u5b66\u9006\u5408\u6210SOTA\uff01\u4e0a\u6d77\u4ea4\u5927\u56e2\u961f\u63d0\u51faSMILES\u5bf9\u9f50\u6280\u672f\u5b9e\u73b0\u9ad8\u6548\u9006\u5408\u6210\u9884\u6d4b"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u5316\u5b66\u9006\u5408\u6210SOTA\uff01\u4e0a\u6d77\u4ea4\u5927\u56e2\u961f\u63d0\u51faSMILES\u5bf9\u9f50\u6280\u672f\u5b9e\u73b0\u9ad8\u6548\u9006\u5408\u6210\u9884\u6d4b<\/a><\/p>\n

<\/a><\/p>\n

\u7f16\u8f91 |\u00a0ScienceAI<\/p>\n

\u9006\u5408\u6210\u89c4\u5212\u5728\u836f\u7269\u7814\u53d1\u4e2d\u626e\u6f14\u7740\u81f3\u5173\u91cd\u8981\u7684\u89d2\u8272\uff0c\u800c\u5355\u6b65\u9006\u5408\u6210\u9884\u6d4b\u66f4\u662f\u8fd9\u4e00\u8fc7\u7a0b\u7684\u6838\u5fc3\u3002<\/section>\n

\u901a\u8fc7\u8fd0\u7528Transformer\u7b49\u5148\u8fdb\u7684\u5e8f\u5217\u6a21\u578b\uff0c\u5c06\u5355\u6b65\u9006\u5408\u6210\u9884\u6d4b\u95ee\u9898\u8f6c\u5316\u4e3a\u4ece\u4ea7\u7269SMILES\u8868\u793a\u5230\u53cd\u5e94\u7269SMILES\u8868\u793a\u7684\u7ffb\u8bd1\u4efb\u52a1\uff0c\u5df2\u7ecf\u6210\u4e3a\u4e00\u79cd\u5e7f\u6cdb\u91c7\u7528\u4e14\u6548\u679c\u663e\u8457\u7684\u7b56\u7565\u3002<\/p>\n

\u7136\u800c\uff0c\u8fd9\u79cd\u65b9\u6cd5\u5f80\u5f80\u5ffd\u7565\u4e86\u4e00\u4e2a\u5173\u952e\u70b9\uff1a\u5728\u53cd\u5e94\u7269\u548c\u4ea7\u7269\u4e4b\u95f4\uff0c\u5b58\u5728\u5927\u91cf\u53ef\u4ee5\u88ab\u76f4\u63a5\u5229\u7528\u7684\u76f8\u540c\u5b50\u7ed3\u6784\u3002\u5bf9\u8fd9\u4e9b\u5b50\u7ed3\u6784\u5229\u7528\u7684\u4e0d\u5145\u5206\u9650\u5236\u4e86\u6a21\u578b\u9884\u6d4b\u7684\u6548\u7387\u548c\u51c6\u786e\u6027\u3002<\/p>\n

2024\u5e747\u6708\uff0c\u4e0a\u6d77\u4ea4\u901a\u5927\u5b66\u4eba\u5de5\u667a\u80fd\u7814\u7a76\u9662\u91d1\u8000\u8f89\u3001\u8bb8\u5ca9\u5ca9\u7814\u7a76\u56e2\u961f\u5728\u300aJournal of Cheminformatics<\/em>\u300b\u4e0a\u53d1\u8868\u6587\u7ae0\u300aUalign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment<\/em>\u300b\u3002<\/p>\n

\u5728\u7814\u7a76\u4e2d\u4f5c\u8005\u63d0\u51fa\u4e00\u5957\u5355\u6b65\u9006\u5408\u6210\u9884\u6d4b\u6d41\u7a0b\uff0c\u8be5\u6d41\u7a0b\u96c6\u6210\u4e86\u4e00\u79cd\u65e0\u76d1\u7763\u7684SMILES\u5e8f\u5217\u5bf9\u9f50\u6280\u672f\uff0c\u65e8\u5728\u63d0\u9ad8\u5316\u5b66\u53cd\u5e94\u9884\u6d4b\u7684\u51c6\u786e\u6027\u548c\u6548\u7387\u3002\u5b9e\u9a8c\u7ed3\u679c\u8bc1\u660e\u4e86\u6a21\u578b\u5728\u9884\u6d4b\u9006\u5408\u6210\u8def\u5f84\u65b9\u9762\u7684\u6709\u6548\u6027\uff0c\u5e76\u8868\u660e\u8be5\u6a21\u578b\u6709\u6f5c\u529b\u6210\u4e3a\u836f\u7269\u53d1\u73b0\u7684\u6709\u4ef7\u503c\u7684\u5de5\u5177\u3002<\/p>\n

<\/a><\/p>\n

\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-024-00877-2<\/em><\/section>\n

Graph to Sequence\u7684\u6a21\u578b\u67b6\u6784<\/strong><\/p>\n

\u5982\u679c\u5c06\u539f\u5b50\u89c6\u4f5c\u8282\u70b9\uff0c\u5316\u5b66\u952e\u89c6\u4e3a\u8fb9\uff0c\u5206\u5b50\u7ed3\u6784\u4fbf\u80fd\u81ea\u7136\u5730\u8f6c\u5316\u4e3a\u56fe\u7ed3\u6784\u3002\u76f8\u8f83\u4e8e\u5e8f\u5217\u6a21\u578b\uff0c\u56fe\u795e\u7ecf\u7f51\u7edc\u66f4\u80fd\u6355\u6349\u5206\u5b50\u5185\u90e8\u7684\u62d3\u6251\u7ed3\u6784\u4fe1\u606f\uff0c\u4ece\u800c\u5b9e\u73b0\u66f4\u4e3a\u7cbe\u786e\u7684\u5206\u5b50\u8868\u5f81\u3002<\/p>\n

\u6b64\u5916\uff0c\u4e0e\u5176\u4ed6\u56fe\u7ed3\u6784\u76f8\u6bd4\uff0c\u5316\u5b66\u5206\u5b50\u4e2d\u7684\u5316\u5b66\u952e\u643a\u5e26\u4e86\u4e30\u5bcc\u7684\u5316\u5b66\u5c5e\u6027\u4fe1\u606f\u3002<\/p>\n

\u57fa\u4e8e\u8fd9\u4e9b\u4f18\u52bf\uff0c\u4f5c\u8005\u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8e\u56fe\u6ce8\u610f\u529b\u7f51\u7edc\uff08Graph Attention Network\uff09\u7684\u53d8\u4f53\uff0c\u7528\u4ee5\u66ff\u4ee3Transformer\u6a21\u578b\u4e2d\u7684\u7f16\u7801\u5668\u90e8\u5206\uff0c\u65e8\u5728\u4e3a\u4e0b\u6e38\u5e94\u7528\u63d0\u4f9b\u66f4\u4e3a\u5f3a\u5927\u7684\u5206\u5b50\u8868\u5f81\u80fd\u529b\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\uff1a\u6a21\u578b\u793a\u610f\u56fe<\/section>\n

\u65e0\u76d1\u7763\u7684SMILES\u5bf9\u9f50\u673a\u5236<\/strong><\/p>\n

\u5728\u5355\u6b65\u9006\u5408\u6210\u9884\u6d4b\u4e2d\uff0c\u91c7\u7528\u5e8f\u5217\u5efa\u6a21\u7684\u65b9\u6cd5\u901a\u5e38\u610f\u5473\u7740\u5fc5\u987b\u4ece\u96f6\u5f00\u59cb\u6784\u5efa\u53cd\u5e94\u7269\u7684\u7ed3\u6784\uff0c\u800c\u4e0d\u80fd\u5728\u5df2\u6709\u4ea7\u7269\u7684\u57fa\u7840\u4e0a\u8fdb\u884c\u76f4\u63a5\u4fee\u6539\uff0c\u4ee5\u9ad8\u6548\u5730\u5229\u7528\u53cd\u5e94\u7269\u548c\u4ea7\u7269\u4e4b\u95f4\u76f8\u540c\u7684\u5b50\u7ed3\u6784\u3002\u8fd9\u79cd\u505a\u6cd5\u5728\u4e00\u5b9a\u7a0b\u5ea6\u4e0a\u9650\u5236\u4e86\u751f\u6210\u7ed3\u679c\u7684\u51c6\u786e\u6027\u3002<\/p>\n

\u8003\u8651\u5230\u5e8f\u5217\u5efa\u6a21\u5e38\u7528\u7684\u5206\u5b50SMILES\u8868\u5f81\u5b9e\u9645\u4e0a\u662f\u6309\u7167\u6df1\u5ea6\u4f18\u5148\u641c\u7d22\u7684\u987a\u5e8f\u6392\u5217\u5206\u5b50\u4e2d\u7684\u539f\u5b50\u548c\u5316\u5b66\u952e\uff0c\u5982\u679c\u80fd\u5411\u6a21\u578b\u63d0\u4f9b\u6bcf\u4e2a\u4ea7\u7269\u539f\u5b50\u5728\u53cd\u5e94\u7269SMILES\u8868\u5f81\u4e2d\u51fa\u73b0\u7684\u4f4d\u7f6e\u4fe1\u606f\uff0c\u5c06\u6709\u52a9\u4e8e\u6a21\u578b\u8bc6\u522b\u5e76\u590d\u7528\u5728\u53cd\u5e94\u8fc7\u7a0b\u4e2d\u672a\u53d1\u751f\u6539\u53d8\u7684\u5b50\u7ed3\u6784\u3002\u8fd9\u5c06\u663e\u8457\u964d\u4f4e\u6a21\u578b\u9884\u6d4b\u53cd\u5e94\u7269\u7684\u96be\u5ea6\uff0c\u5e76\u63d0\u9ad8\u9884\u6d4b\u7684\u51c6\u786e\u6027\u3002<\/p>\n

\u4ece\u5e8f\u5217\u5efa\u6a21\u7684\u89d2\u5ea6\u6765\u770b\uff0c\u5e38\u7528\u7684\u5206\u5b50SMILES\u8868\u5f81\u5b9e\u8d28\u4e0a\u662f\u4f9d\u636e\u6df1\u5ea6\u4f18\u5148\u641c\u7d22\uff08DFS\uff09\u7684\u987a\u5e8f\u5bf9\u5206\u5b50\u4e2d\u7684\u539f\u5b50\u548c\u5316\u5b66\u952e\u8fdb\u884c\u6392\u5217\u3002\u82e5\u80fd\u5411\u6a21\u578b\u63d0\u4f9b\u4ea7\u7269\u4e2d\u6bcf\u4e2a\u539f\u5b50\u5728\u53cd\u5e94\u7269SMILES\u8868\u5f81\u4e2d\u7684\u4f4d\u7f6e\u4fe1\u606f\uff0c\u5c06\u6781\u5927\u5730\u4fc3\u8fdb\u6a21\u578b\u5bf9\u672a\u53d1\u751f\u6539\u53d8\u7684\u5b50\u7ed3\u6784\u7684\u8bc6\u522b\u548c\u590d\u7528\uff0c\u4ece\u800c\u663e\u8457\u964d\u4f4e\u9884\u6d4b\u53cd\u5e94\u7269\u7684\u96be\u5ea6\uff0c\u63d0\u9ad8\u9884\u6d4b\u7684\u51c6\u786e\u6027\u3002<\/p>\n

\u7136\u800c\uff0c\u76f4\u63a5\u63d0\u4f9b\u8fd9\u79cd\u5bf9\u5e94\u4fe1\u606f\u53ef\u80fd\u4f1a\u5728\u6a21\u578b\u8bad\u7ec3\u8fc7\u7a0b\u4e2d\u5f15\u5165\u4fe1\u606f\u6cc4\u9732\u7684\u98ce\u9669\u3002\u4e3a\u907f\u514d\u8fd9\u4e00\u95ee\u9898\uff0c\u7814\u7a76\u8005\u63d0\u51fa\u4e86\u4e00\u79cd\u521b\u65b0\u7684\u7b56\u7565\uff0c\u65e8\u5728\u4e0d\u6cc4\u9732\u6807\u7b7e\u4fe1\u606f\u7684\u524d\u63d0\u4e0b\uff0c\u4f18\u5316\u6a21\u578b\u5bf9\u53cd\u5e94\u7269\u5206\u5b50\u7ed3\u6784\u7684\u7406\u89e3\u548c\u9884\u6d4b\u80fd\u529b\u3002<\/p>\n

\u8003\u8651\u5230SMILES\u5e8f\u5217\u8868\u5f81\u6e90\u81ea\u4e8e\u5206\u5b50\u56fe\u4e0a\u7684\u6df1\u5ea6\u4f18\u5148\u641c\u7d22\uff0c\u5e76\u4e14\u53cd\u5e94\u7269\u4e0e\u4ea7\u7269\u95f4\u7684\u5927\u90e8\u5206\u5b50\u7ed3\u6784\u5177\u6709\u9ad8\u5ea6\u4e00\u81f4\u6027\uff0c\u5bf9\u4e8e\u7ed9\u5b9a\u7684\u4efb\u610f\u4ea7\u7269\u7684DFS\u987a\u5e8f\uff0c\u5fc5\u7136\u5b58\u5728\u4e00\u4e2a\u4e0e\u4e4b\u5bf9\u5e94\u7684\u53cd\u5e94\u7269\u5206\u5b50\u56fe\u4e0a\u7684DFS\u987a\u5e8f\uff0c\u4f7f\u5f97\u53cd\u5e94\u7269\u548c\u4ea7\u7269\u4e0a\u7684\u5bf9\u5e94\u539f\u5b50\u51fa\u73b0\u7684\u987a\u5e8f\u51e0\u4e4e\u76f8\u540c\u3002<\/p>\n

\u57fa\u4e8e\u6b64\u7b56\u7565\uff0c\u7814\u7a76\u8005\u4e0d\u4ec5\u5c06\u4ea7\u7269\u5206\u5b50\u7ed3\u6784\u7eb3\u5165\u6a21\u578b\u8f93\u5165\uff0c\u8fd8\u5f15\u5165\u4e86\u53cd\u5e94\u7269\u5206\u5b50\u7684DFS\u987a\u5e8f\u4f5c\u4e3a\u8f93\u5165\u7684\u4e00\u90e8\u5206\u3002<\/p>\n

\u6b64\u5916\uff0c\u7814\u7a76\u8005\u6839\u636e\u4e0a\u8ff0\u7b56\u7565\u751f\u6210\u4e86\u4e0e\u7ed9\u5b9a\u53cd\u5e94\u7269DFS\u987a\u5e8f\u9ad8\u5ea6\u4e00\u81f4\u7684\u4ea7\u7269\u5206\u5b50DFS\u987a\u5e8f\uff0c\u5e76\u5229\u7528\u8fd9\u4e00\u987a\u5e8f\u751f\u6210\u53cd\u5e94\u7269\u7684SMILES\u8868\u5f81\uff0c\u4f5c\u4e3a\u6a21\u578b\u8bad\u7ec3\u7684\u76ee\u6807\u3002<\/p>\n

\u8fd9\u79cd\u8bbe\u8ba1\u4f7f\u5f97\u53cd\u5e94\u7269\u548c\u4ea7\u7269\u4e4b\u95f4\u7684\u76f8\u4f3c\u5b50\u7ed3\u6784\u5728\u6a21\u578b\u7684\u8f93\u5165\u548c\u8f93\u51fa\u4e2d\u4ee5\u51e0\u4e4e\u76f8\u540c\u7684\u987a\u5e8f\u6392\u5217\uff0c\u4ece\u800c\u7b80\u5316\u4e86\u6a21\u578b\u5b66\u4e60\u53cd\u5e94\u7269\u548c\u4ea7\u7269\u76f8\u540c\u7ed3\u6784\u5bf9\u5e94\u5173\u7cfb\u7684\u8fc7\u7a0b\uff0c\u5e76\u6709\u52a9\u4e8e\u8bc6\u522b\u53cd\u5e94\u8fc7\u7a0b\u4e2d\u53d1\u751f\u6539\u53d8\u7684\u57fa\u56e2\u3002<\/p>\n

\u5373\u4fbf\u5728\u4ece\u96f6\u5f00\u59cb\u6784\u5efa\u53cd\u5e94\u7269\u7ed3\u6784\u7684\u60c5\u51b5\u4e0b\uff0c\u8fd9\u79cd\u65b9\u6cd5\u4e5f\u80fd\u6709\u6548\u5730\u590d\u7528\u4ea7\u7269\u7ed3\u6784\u4fe1\u606f\uff0c\u663e\u8457\u63d0\u9ad8\u9884\u6d4b\u7684\u51c6\u786e\u7387\u3002<\/p>\n

\u5c24\u4e3a\u91cd\u8981\u7684\u662f\uff0c\u7531\u4e8e\u4ea7\u7269\u7684DFS\u987a\u5e8f\u4ec5\u57fa\u4e8e\u5176\u5206\u5b50\u7ed3\u6784\u4fe1\u606f\uff0c\u4e0d\u4f9d\u8d56\u4e8e\u4efb\u4f55\u5173\u4e8e\u53cd\u5e94\u7269\u7684\u4fe1\u606f\u4f5c\u4e3a\u6807\u6ce8\uff0c\u8fd9\u79cd\u65b9\u6cd5\u6709\u6548\u907f\u514d\u4e86\u6a21\u578b\u8bad\u7ec3\u8fc7\u7a0b\u4e2d\u7684\u6807\u7b7e\u6cc4\u9732\u95ee\u9898\u3002<\/p>\n

\u540c\u65f6\uff0c\u8fd9\u79cd\u65e0\u76d1\u7763\u7684SMILES\u5bf9\u9f50\u65b9\u5f0f\u5728\u8bad\u7ec3\u8fc7\u7a0b\u4e2d\u65e0\u9700\u5f15\u5165\u989d\u5916\u7684\u76d1\u7763\u4fe1\u53f7\uff0c\u4ece\u800c\u907f\u514d\u4e86\u590d\u6742\u7684\u6570\u636e\u6807\u6ce8\u548c\u591a\u4efb\u52a1\u5b66\u4e60\u4e2d\u7684\u4f18\u5316\u96be\u9898\uff0c\u4e3a\u5206\u5b50\u9006\u5408\u6210\u9884\u6d4b\u9886\u57df\u63d0\u4f9b\u4e86\u4e00\u79cd\u65b0\u9896\u4e14\u9ad8\u6548\u7684\u7814\u7a76\u9014\u5f84\u3002<\/p>\n

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