{"id":31312,"date":"2021-12-26T17:05:06","date_gmt":"2021-12-26T09:05:06","guid":{"rendered":"https:\/\/swarma.org\/?p=31312"},"modified":"2021-12-26T17:05:06","modified_gmt":"2021-12-26T09:05:06","slug":"nat-mach-intell-%e5%88%86%e5%ad%90%e8%a1%a8%e5%be%81%e7%9a%84%e5%87%a0%e4%bd%95%e6%b7%b1%e5%ba%a6%e5%ad%a6%e4%b9%a0","status":"publish","type":"post","link":"https:\/\/swarma.org\/?p=31312","title":{"rendered":"Nat. Mach. Intell. | \u5206\u5b50\u8868\u5f81\u7684\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60"},"content":{"rendered":"
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GDL\u6700\u521d\u7528\u4e8e\u4f7f\u7528\u4e86\u975e\u6b27\u51e0\u91cc\u5f97\u6570\u636e\u7684\u65b9\u6cd5\uff0c\u73b0\u5728\u6269\u5c55\u5230\u6240\u6709\u5305\u542b\u51e0\u4f55\u5148\u9a8c\u7684\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u3002\u5bf9\u79f0\u6027\u662fGDL\u4e2d\u4e00\u4e2a\u91cd\u8981\u7684\u6982\u5ff5\uff0c\u901a\u5e38\u6839\u636e\u4e0d\u53d8\u6027\u548c\u7b49\u53d8\u6027\u91cd\u65b0\u5b9a\u4e49\uff0c\u4ee5\u8868\u793a\u4efb\u4f55\u6570\u5b66\u51fd\u6570\u76f8\u5bf9\u4e8e\u4f5c\u7528\u5bf9\u79f0\u7fa4\u7684\u53d8\u6362\ud835\udcaf\uff08\u4f8b\u5982\u65cb\u8f6c\u3001\u5e73\u79fb\u3001\u53cd\u5c04\uff0c\u5982\u56fe1\uff09\u7684\u884c\u4e3a\u3002\u5176\u4e2d\u6570\u5b66\u51fd\u6570\u662f\u5e94\u7528\u4e8e\u7ed9\u5b9a\u5206\u5b50\u8f93\u5165\ud835\udcb3\u7684\u795e\u7ecf\u7f51\u7edc\u2131\uff0c\u53ef\u4ee5\u5bf9\ud835\udcaf\u7b49\u53d8\u3001\u4e0d\u53d8\u6216\u5176\u5b83\u3002<\/span><\/p>\n


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\u56fe\u795e\u7ecf\u7f51\u7edc\uff08GNN\uff09\u662f\u4e00\u79cd\u5c06\u56fe\u4f5c\u4e3a\u8f93\u5165\u7684\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u3002\u5e94\u7528\u4e8e\u5206\u5b50\u56fe\uff0cGNN\u901a\u8fc7\u9010\u6b65\u805a\u5408\u539f\u5b50\u81ea\u8eab\u53ca\u5176\u90bb\u57df\u4fe1\u606f\u6765\u63d0\u53d6\u7279\u5f81\uff0c\u5982\u56fe2\u6240\u793a\u3002\u5e38\u7528\u7684GNN\u6846\u67b6\u662f\u4fe1\u606f\u4f20\u9012\u795e\u7ecf\u7f51\u7edc\uff08MPNN\uff09\u3002MPNN\u901a\u8fc7\u56fe\u5377\u79ef\u64cd\u4f5c\u8fed\u4ee3\u66f4\u65b0\u7b2cl\u5c42\u7684\u9876\u70b9\u7279\u5f81\uff0c\u4f7f\u7528\u4e24\u4e2a\u53ef\u5b66\u4e60\u51fd\u6570\u548c\ud835\udf19\uff0c\u548c\u4e00\u4e2a\u5c40\u90e8\u7f6e\u6362\u4e0d\u53d8\u7684\u805a\u5408\u7b97\u5b50\uff08\u5982\u6c42\u548c\u3001\u5747\u503c\u6216\u6700\u5927\u503c\uff09\u5b9e\u73b0\u66f4\u65b0\u3002<\/span><\/p>\n


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GNN\u5e7f\u6cdb\u5e94\u7528\u4e8e\u91cf\u5b50\u5316\u5b66\u3001\u836f\u7269\u53d1\u73b0\u3001\u8ba1\u7b97\u673a\u8f85\u52a9\u5408\u6210\u8bbe\u8ba1(CASP)\u548c\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u7b49\u65b9\u9762\u3002\u5e94\u7528\u4e8e\u91cf\u5b50\u5316\u5b66\u4efb\u52a1\u65f6\uff0cGNNs\u901a\u8fc7\u5728\u56fe\u7684\u8fb9\u7279\u5f81\u4e2d\u52a0\u5165\u5f84\u5411\u548c\u89d2\u5ea6\u4fe1\u606f\u6765\u4f7f\u7528E(3)(\u5373\u6b27\u51e0\u91cc\u5f97\u5bf9\u79f0\u7fa4)-\u4e0d\u53d8\u76843D\u4fe1\u606f\uff0c\u63d0\u9ad8\u5e73\u8861\u548c\u975e\u5e73\u8861\u5206\u5b50\u6784\u8c61\u7684\u91cf\u5b50\u5316\u5b66\u529b\u548c\u80fd\u91cf\u7684\u9884\u6d4b\u7cbe\u5ea6\uff0c\u5982SchNet\u548cPaiNN\u3002GNN\u8fd8\u4e0e\u53d8\u5206\u81ea\u52a8\u7f16\u7801\u5668\u548c\u5f3a\u5316\u5b66\u4e60\u76f8\u7ed3\u5408\u8fdb\u884c\u4ece\u5934\u751f\u6210\u5206\u5b50\u3002
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\u57fa\u4e8e\u56fe\u7684\u65b9\u6cd5\u7684\u6700\u65b0\u9886\u57df\u662f SE(3)-\u548cE(3)-equivariant GNN (\u7b49\u53d8\u6d88\u606f\u4f20\u9012\u7f51\u7edc)\uff0c\u8fd9\u7c7b\u7f51\u7edc\u5229\u7528\u6b27\u51e0\u91cc\u5f97\u5bf9\u79f0\u6027\u5904\u74063D\u5206\u5b50\u56fe\u3002SE(3)\u4e3a\u7279\u6b8a\u7684\u6b27\u51e0\u91cc\u5f97\u5bf9\u79f0\u7fa4\uff0cSE(3)-equivariant\u795e\u7ecf\u7f51\u7edc\u5bf9\u53cd\u5c04\u662f\u975e\u7b49\u53d8\u7684\uff0c\u56e0\u6b64\u53ef\u4ee5\u533a\u5206\u5305\u62ec\u5bf9\u6620\u4f53\u5728\u5185\u7684\u624b\u6027\u5206\u5b50\u7684\u7acb\u4f53\u5f02\u6784\u4f53\uff0c\u800cE (3)-equivariant\u7b49\u53d8\u795e\u7ecf\u7f51\u7edc\u5bf9\u53cd\u5c04\u7b49\u53d8\uff0c\u8fd9\u4f7f\u5f97E(3)-equivariant\u6a21\u578b\u53ef\u4ee5\u533a\u5206\u975e\u5bf9\u6620\u5f02\u6784\u4f53\u800c\u4e0d\u662f\u5bf9\u6620\u5f02\u6784\u4f53\u3002E(3)\u7f51\u7edc\u5728\u8ba1\u7b97\u4e0a\u66f4\u9ad8\u6548\uff0c\u4e14\u6bd4SE(3)\u62e5\u6709\u540c\u7b49\u6216\u66f4\u597d\u7684\u6027\u80fd\uff0c\u4f8b\u5982\uff0c\u7528\u4e8e\u91cf\u5b50\u5316\u5b66\u6027\u8d28\u548c\u52a8\u6001\u7cfb\u7edf\u7684\u5efa\u6a21\u3002<\/span><\/p>\n<\/section>\n

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(1)\u9876\u70b9\u5177\u6709\u56fa\u5b9a\u7684\u6392\u5e8f\uff0c\u7531\u7f51\u683c\u7684\u7a7a\u95f4\u7ef4\u5ea6\u5b9a\u4e49\uff1b<\/span><\/p>\n

(2)\u6bcf\u4e2a\u9876\u70b9\u5177\u6709\u76f8\u540c\u6570\u91cf\u7684\u90bb\u63a5\u8fb9(\u5373\u76f8\u540c\u7684\u90bb\u57df\u7ed3\u6784)\uff0c\u56e0\u6b64\u5728\u7ed3\u6784\u4e0a\u65e0\u6cd5\u4e0e\u5176\u4ed6\u9876\u70b9\u533a\u5206\u3002<\/span><\/p>\n

\u8fd9\u4e24\u4e2a\u7279\u6027\u4f7f\u5e94\u7528\u4e8e\u7f51\u683c\u7684\u5c40\u90e8\u5377\u79ef\u5177\u6709\u56fa\u6709\u7684\u7f6e\u6362\u4e0d\u53d8\u6027\uff0c\u5e76\u4e3a\u5e73\u79fb\u4e0d\u53d8\u6027(\u901a\u8fc7\u5377\u79ef\u7684\u6743\u91cd\u5171\u4eab)\u548c\u5c3a\u5ea6\u5206\u79bb(\u901a\u8fc7\u6c60\u5316\u64cd\u4f5c)\u63d0\u4f9b\u5f3a\u5927\u7684\u51e0\u4f55\u5148\u9a8c\u3002<\/span><\/p>\n

\u5206\u5b50\u53ef\u4ee5\u6709\u591a\u79cd\u4e0d\u540c\u7684\u7f51\u683c\u5f62\u5f0f\u30022D\u7f51\u683c\u901a\u5e38\u66f4\u6709\u5229\u4e8e\u53ef\u89c6\u5316\uff0c3D\u7f51\u683c\u901a\u5e38\u7528\u4e8e\u6355\u83b7\u4e00\u4e2a(\u6216\u591a\u4e2a)\u5206\u5b50\u6784\u8c61\u5185\u5c5e\u6027\u7684\u7a7a\u95f4\u5206\u5e03\uff0c\u7136\u540e\u5c06\u8fd9\u4e9b\u4fe1\u606f\u7528\u4f5c3D\u5377\u79ef\u795e\u7ecf\u7f51\u7edc\uff083D-CNN\uff09\u7684\u8f93\u5165\u30023D-CNN\u6bd4\u7b49\u53d8GNN\u5177\u6709\u66f4\u9ad8\u7684\u8d44\u6e90\u6548\u7387\uff0c\u56e0\u7b49\u53d8GNN\u4e3b\u8981\u5e94\u7528\u4e8e\u539f\u5b50\u6570\u5c0f\u4e8e1000\u4e2a\u7684\u5206\u5b50\uff0c\u65453D-CNN\u5e38\u7528\u4e8e\u8ddf\u86cb\u767d\u8d28\u7ed3\u6784\u76f8\u5173\u7684\u4efb\u52a1\uff0c\u5982\u86cb\u767d\u8d28-\u914d\u4f53\u7ed3\u5408\u4eb2\u548c\u6027\u9884\u6d4b\u6216\u6d3b\u6027\u4f4d\u70b9\u8bc6\u522b\u3002<\/span><\/p>\n<\/section>\n

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\u5206\u5b50\u8868\u9762\u5b66\u4e60<\/span><\/strong><\/span><\/p>\n


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\u5206\u5b50\u8868\u9762\u53ef\u4ee5\u5b9a\u4e49\u4e3a\u8ddd\u79bb\u6bcf\u4e2a\u539f\u5b50\u4e2d\u5fc3\u4e00\u5b9a\u8ddd\u79bb\u7684\u5305\u56f4\u5206\u5b50\u76843D\u7ed3\u6784\u7684\u8868\u9762\u3002\u8fd9\u79cd\u8fde\u7eed\u8868\u9762\u4e0a\u7684\u6bcf\u4e2a\u70b9\u90fd\u53ef\u4ee5\u901a\u8fc7\u5176\u5316\u5b66\u6027\u8d28(\u5982\u758f\u6c34\u6027\u3001\u9759\u7535\u6027)\u548c\u51e0\u4f55\u6027\u8d28(\u5982\u5c40\u90e8\u5f62\u72b6\u3001\u66f2\u7387)\u8fdb\u4e00\u6b65\u8868\u5f81\u3002\u4ece\u51e0\u4f55\u89d2\u5ea6\u6765\u770b\uff0c\u5206\u5b50\u8868\u9762\u88ab\u89c6\u4e3a3D\u7f51\u683c\uff0c\u5373\u4ee5\u4e00\u7ec4\u591a\u8fb9\u5f62(\u9762)\u6765\u63cf\u8ff0\u5b58\u5728\u4e8e3D\u7a7a\u95f4\u7684\u7f51\u683c\u5750\u6807\u3002\u5b83\u4eec\u7684\u9876\u70b9\u53ef\u4ee5\u75282D\u7f51\u683c\u7ed3\u6784(\u7f51\u683c\u4e0a\u7684\u56db\u4e2a\u9876\u70b9\u5b9a\u4e49\u4e00\u4e2a\u50cf\u7d20)\u62163D\u56fe\u5f62\u7ed3\u6784\u8868\u793a\uff0c\u53ef\u4f7f\u75282D-CNN\u3001geodesic CNN\u548cGNN\u5728\u5206\u5b50\u8868\u9762\u4e0a\u5b66\u4e60\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u6700\u8fd1\uff0cgeodesic (2D)-CNN\u5df2\u88ab\u7528\u4e8e\u57fa\u4e8e\u7f51\u683c\u7684\u86cb\u767d\u8d28\u8868\u9762\u7684\u7279\u5f81\u5b66\u4e60\uff0c\u5e76\u4ee5\u6b64\u9884\u6d4b\u86cb\u767d\u8d28-\u86cb\u767d\u8d28\u7684\u76f8\u4e92\u4f5c\u7528\u548c\u8bc6\u522b\u76f8\u5e94\u7684\u7ed3\u5408\u4f4d\u70b9\u3002\u4f46\u5e94\u7528\u4e8e\u7f51\u683c\u76842D-CNN\u65b9\u6cd5\u6709\u4e00\u5b9a\u7684\u5c40\u9650\u6027\uff0c\u4f8b\u5982\u9700\u8981\u65cb\u8f6c\u6570\u636e\u589e\u5f3a\u548c\u548c\u5f3a\u5236\u6267\u884c\u5747\u5300\u7684\u7f51\u683c\u5206\u8fa8\u7387 (\u5373\u7f51\u683c\u4e2d\u6240\u6709\u70b9\u7684\u95f4\u8ddd\u5747\u5300)\u3002\u57fa\u4e8e\u7f51\u683c\u8868\u793a\u7684GNN\u5df2\u5c06\u65cb\u8f6c\u7b49\u53d8\u6027\u7eb3\u5165\u5176\u7f51\u7edc\u7ed3\u6784\uff0c\u5e76\u5141\u8bb8\u5f02\u6784\u7f51\u683c\u7684\u5206\u8fa8\u7387\u3002\u8fd9\u6837\u7684GNN\u8ba1\u7b97\u6548\u7387\u9ad8\uff0c\u5e76\u6709\u6f5c\u529b\u5efa\u6a21\u5927\u5206\u5b50\u7ed3\u6784\uff0c\u7136\u800c\uff0c\u5b83\u4eec\u8fd8\u6ca1\u6709\u5728\u5206\u5b50\u7cfb\u7edf\u4e2d\u5f97\u5230\u5e94\u7528\u3002\u5176\u4ed6\u7814\u7a76\u4f7f\u7528\u57fa\u4e8e3D\u4f53\u7d20\u7684(\u5b8f\u89c2)\u5206\u5b50\u8868\u9762\u8868\u793a\u4f5c\u4e3a3D-CNN\u7684\u8f93\u5165\uff0c\u7528\u4e8e\u9884\u6d4b\u86cb\u767d\u8d28-\u914d\u4f53\u4eb2\u548c\u529b\u548c\u86cb\u767d\u8d28\u7ed3\u5408\u4f4d\u70b9\u3002<\/span><\/p>\n<\/section>\n

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\u5b57\u7b26\u8868\u5f81\u7684\u5b66\u4e60<\/span><\/strong><\/span><\/p>\n


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\u5206\u5b50\u53ef\u4ee5\u8868\u5f81\u4e3a\u5206\u5b50\u4e32\uff0c\u5373\u7531\u5b57\u6bcd\u3001\u6570\u5b57\u3001\u7b26\u53f7\u7ec4\u6210\u7684\u7ebf\u6027\u5e8f\u5217\u3002\u76ee\u524d\u5e38\u7528\u7684\u57fa\u4e8e\u5b57\u7b26\u4e32\u7684\u8868\u5f81\u65b9\u6cd5\u6709Wiswesser line\u8868\u793a\u6cd5\u3001InChI\u548cSMILES\u3002\u6bcf\u4e00\u79cd\u7ebf\u6027\u8868\u793a\u90fd\u53ef\u4ee5\u770b\u4f5c\u662f\u4e00\u79cd\u201c\u5316\u5b66\u8bed\u8a00\u201d\u3002\u8fd9\u6837\u7684\u8868\u793a\u65b9\u6cd5\u5177\u6709\u660e\u786e\u7684\u8bed\u6cd5\uff0c\u5e76\u975e\u6240\u6709\u7684\u5b57\u6bcd\u3001\u6570\u5b57\u3001\u5b57\u7b26\u7684\u7ec4\u5408\u90fd\u80fd\u4ea7\u751f\u201c\u5316\u5b66\u4e0a\u6709\u6548\u201d\u7684\u5206\u5b50\u3002\u6b64\u5916\uff0c\u8fd9\u4e9b\u7b26\u53f7\u5177\u6709\u8bed\u4e49\u5c5e\u6027\uff0c\u6839\u636e\u5b57\u7b26\u4e32\u5143\u7d20\u7684\u7ec4\u5408\u65b9\u5f0f\uff0c\u76f8\u5e94\u7684\u5316\u5408\u7269\u5c06\u5177\u6709\u4e0d\u540c\u7684\u7269\u7406\u3001\u5316\u5b66\u548c\u751f\u7269\u5c5e\u6027\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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SMILES\u5b57\u7b26\u4e32\u4e2d\u5b57\u6bcd\u7528\u6765\u8868\u793a\u539f\u5b50\uff0c\u800c\u7b26\u53f7\u548c\u6570\u5b57\u7528\u6765\u7f16\u7801\u952e\u7c7b\u578b\u3001\u8fde\u901a\u6027\u3001\u5206\u652f\u548c\u7acb\u4f53\u5316\u5b66\u3002\u5bf9\u4e8e\u7ed9\u5b9a\u5206\u5b50\uff0c\u6839\u636e\u8d77\u59cb\u7684\u975e\u6c22\u539f\u5b50\u548c\u5176\u5728\u5206\u5b50\u56fe\u4e2d\u7684\u65b9\u5411\uff0c\u53ef\u4ee5\u5f97\u5230\u4e0d\u540c\u7684SMILES\u5b57\u7b26\u4e32\uff0c\u540c\u65f6\u4fdd\u7559\u6355\u83b7\u7684\u5316\u5b66\u4fe1\u606f\u3002\u867d\u7136\u5176\u4ed6\u5b57\u7b26\u4e32\u8868\u793a\u5f62\u5f0f\u4e5f\u4e0e\u6df1\u5ea6\u5b66\u4e60\u7ed3\u5408\u5e76\u8fdb\u884c\u4e86\u5e94\u7528\uff0c\u4f46SMILES\u5b57\u7b26\u4e32\u5728\u5316\u5b66\u4e2d\u7684\u5e7f\u6cdb\u5e94\u7528\u548c\u5efa\u6a21\u751f\u6210\u65b9\u9762\u7684\u4f18\u52bf\uff0c\u4f7f\u5f97\u5316\u5b66\u8bed\u8a00\u5efa\u6a21\u9009\u62e9SMILES\u5b57\u7b26\u4e32\u4f5c\u4e3a\u8868\u793a\u5f62\u5f0f\u3002\u5316\u5b66\u8bed\u8a00\u6a21\u578b\u662f\u4e00\u79cd\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\uff0c\u80fd\u591f\u4ee5\u5206\u5b50\u5e8f\u5217\u4f5c\u4e3a\u8f93\u5165\u6216\u8f93\u51fa\uff08\u56fe3\uff09\u3002\u5316\u5b66\u8bed\u8a00\u5efa\u6a21\u6700\u5e38\u7528\u7684\u7b97\u6cd5\u662fRNNs\u548cTransformers\u3002<\/span><\/p>\n


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RNNs\u662f\u4e00\u79cd\u795e\u7ecf\u7f51\u7edc\u6a21\u578b\uff0c\u901a\u5e38\u91c7\u7528one-hot\u7f16\u7801\u5c06\u5e8f\u5217\u6570\u636e\u8f6c\u6362\u4e3a\u6b27\u51e0\u91cc\u5f97\u7ed3\u6784\u3002RNN\u5bf9\u5e8f\u5217\u6570\u636e\u5efa\u6a21\uff0c\u5176\u4e2d\u7f51\u7edc\u5728\u4efb\u610f\u7b2ct\u4e2a\u65f6\u95f4\u70b9(\u5373\u5e8f\u5217\u4e2d\u7684\u4efb\u610f\u7b2ct\u4e2a\u4f4d\u7f6e)\u7684\u9690\u85cf\u72b6\u6001\u65e2\u53d6\u51b3\u4e8e\u5f53\u524d\u7684\u89c2\u6d4b\u503c\uff0c\u4e5f\u53d6\u51b3\u4e8e\u4e4b\u524d\u7684\u9690\u85cf\u72b6\u6001\uff08\u56fe3b\uff09\u3002RNNs\u53ef\u4ee5\u5904\u7406\u4efb\u610f\u957f\u5ea6\u7684\u5e8f\u5217\u8f93\u5165\uff0c\u5e76\u63d0\u4f9b\u4efb\u610f\u957f\u5ea6\u7684\u8f93\u51fa\u3002RNNs\u901a\u5e38\u4e0e\u8fc1\u79fb\u5b66\u4e60\u6216\u5f3a\u5316\u5b66\u4e60\u76f8\u7ed3\u5408\uff0c\u7528\u4e8e\u4ece\u5934\u751f\u6210\u5177\u6709\u6240\u9700\u7406\u5316\u7279\u6027\u7684\u5206\u5b50\u3002\u6b64\u5916\uff0cRNN\u8fd8\u7528\u4e8e\u9884\u6d4b\u914d\u4f53-\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\u548c\u836f\u7269\u7684\u836f\u4ee3\u52a8\u529b\u5b66\u7279\u6027\uff0c\u86cb\u767d\u8d28\u4e8c\u7ea7\u7ed3\u6784\u548c\u5206\u5b50\u7279\u5f81\u63d0\u53d6\u3002<\/span><\/p>\n<\/section>\n

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Transformers\u901a\u8fc7\u5c06\u5e8f\u5217\u7f16\u7801\u4e3a\u5168\u8fde\u901a\u56fe\u6216\u987a\u5e8f\u8fde\u901a\u56fe\uff08\u56fe3c\uff09\uff0c\u5c06\u5e8f\u5217\u6570\u636e\u8f6c\u4e3a\u4e3a\u975e\u6b27\u51e0\u91cc\u5f97\u7ed3\u6784\uff0c\u5176\u4e2d\u6bcf\u4e2a\u6807\u8bb0\u4ec5\u8fde\u63a5\u5230\u5e8f\u5217\u4e2d\u7684\u524d\u4e00\u4e2a\u6807\u8bb0\u3002\u524d\u4e00\u79cd\u65b9\u5f0f\u901a\u5e38\u7528\u4e8e\u7279\u5f81\u63d0\u53d6(\u5982Transformer\u7f16\u7801\u5668)\uff0c\u800c\u540e\u8005\u901a\u5e38\u7528\u4e8enext-token\u7684\u9884\u6d4b(\u5982Transformer\u89e3\u7801\u5668)\u3002Transformers\u5df2\u5e7f\u6cdb\u7528\u4e8e\u9884\u6d4b\u591a\u6b65\u5408\u6210\u3001\u533a\u57df\u548c\u7acb\u4f53\u9009\u62e9\u53cd\u5e94\u3001\u9176\u4fc3\u53cd\u5e94\u7ed3\u679c\u3001\u53cd\u5e94\u4ea7\u7387\u548c\u7c7b\u522b\u3002\u6700\u8fd1\u7814\u7a76\u4eba\u5458\u5c06Transformer\u7528\u4e8e\u5206\u5b50\u5c5e\u6027\u9884\u6d4b\u548c\u4f18\u5316\uff0c\u4ece\u5934\u5206\u5b50\u8bbe\u8ba1\uff0c\u4ee5\u53ca\u4e0eE (3)\u548cSE (3)\u7b49\u53d8\u5c42\u7ed3\u5408\u5b66\u4e60\u86cb\u767d\u8d28\u76843D\u7ed3\u6784\u3002<\/span><\/p>\n<\/section>\n

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3. \u603b\u7ed3\u4e0e\u5c55\u671b<\/strong><\/strong><\/p>\n<\/section>\n

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\u5316\u5b66\u4e2d\u7684\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\uff08GDL\uff09\u4f7f\u7814\u7a76\u4eba\u5458\u80fd\u591f\u5229\u7528\u4e0d\u540c\u975e\u7ed3\u6784\u5316\u5206\u5b50\u8868\u793a\u7684\u5bf9\u79f0\u6027\uff0c\u4ece\u800c\u4e3a\u5206\u5b50\u7ed3\u6784\u751f\u6210\u548c\u6027\u8d28\u9884\u6d4b\u7684\u53ef\u7528\u8ba1\u7b97\u6a21\u578b\u5e26\u6765\u66f4\u5927\u7684\u7075\u6d3b\u6027\u548c\u591a\u529f\u80fd\u6027\u3002\u6b64\u7c7b\u65b9\u6cd5\u4ee3\u8868\u4e86\u57fa\u4e8e\u5206\u5b50\u63cf\u8ff0\u7b26\u6216\u5176\u4ed6\u4eba\u5de5\u5de5\u7a0b\u7279\u5f81\u7684\u7ecf\u5178\u5316\u5b66\u4fe1\u606f\u5b66\u65b9\u6cd5\u7684\u6709\u6548\u66ff\u4ee3\u65b9\u6848\u3002\u4f5c\u8005\u5206\u522b\u4ece\u5206\u5b50\u5b57\u7b26\u4e32\u3001\u5206\u5b50\u56fe\u3001\u5206\u5b50\u7f51\u683c\u548c\u5206\u5b50\u8868\u9762\u56db\u4e2a\u65b9\u9762\u9610\u8ff0\u4e86GDL\u7684\u5e94\u7528\u3002
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1\uff09\u4e3a\u8fdb\u4e00\u6b65\u7814\u7a76GDL\u5728\u5316\u5b66\u4e2d\u7684\u5e94\u7528\u548c\u5f71\u54cd\uff0c\u9700\u8981\u5728\u7b97\u6cd5\u590d\u6742\u6027\u3001\u6027\u80fd\u548c\u6a21\u578b\u53ef\u89e3\u91ca\u6027\u4e4b\u95f4\u505a\u51fa\u6700\u4f73\u6743\u8861\uff1b<\/span><\/p>\n

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Atz, K., Grisoni, F. & Schneider, G. Geometric deep learning on molecular representations. Nat Mach Intell 3, 1023\u20131032 (2021). <\/span><\/section>\n<\/section>\n
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