{"id":36878,"date":"2025-01-20T10:00:18","date_gmt":"2025-01-20T02:00:18","guid":{"rendered":"https:\/\/17aitech.com\/?p=36878"},"modified":"2025-01-20T10:00:18","modified_gmt":"2025-01-20T02:00:18","slug":"%e5%87%86%e7%a1%ae%e7%8e%8784-09%ef%bc%8c%e8%85%be%e8%ae%afai-lab%e5%8f%91%e5%b8%83interformer%ef%bc%8c%e7%94%a8%e4%ba%8e%e8%9b%8b%e7%99%bd%e8%b4%a8-%e9%85%8d%e4%bd%93%e5%af%b9%e6%8e%a5%e5%8f%8a","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=36878","title":{"rendered":"\u51c6\u786e\u738784.09%\uff0c\u817e\u8bafAI Lab\u53d1\u5e03Interformer\uff0c\u7528\u4e8e\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u63a5\u53ca\u4eb2\u548c\u529b\u9884\u6d4b\uff0c\u767bNature\u5b50\u520a"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u51c6\u786e\u738784.09%\uff0c\u817e\u8bafAI Lab\u53d1\u5e03Interformer\uff0c\u7528\u4e8e\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u63a5\u53ca\u4eb2\u548c\u529b\u9884\u6d4b\uff0c\u767bNature\u5b50\u520a<\/a><\/p>\n

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

\u7f16\u8f91 | \u841d\u535c\u76ae<\/p>\n

\u8fd1\u5e74\u6765\uff0c\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b\u5728\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u63a5\u548c\u4eb2\u548c\u529b\u9884\u6d4b\u4e2d\u7684\u5e94\u7528\u5f15\u8d77\u4e86\u8d8a\u6765\u8d8a\u591a\u7684\u5173\u6ce8\uff0c\u800c\u8fd9\u4e24\u8005\u90fd\u5bf9\u57fa\u4e8e\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\u81f3\u5173\u91cd\u8981\u3002<\/p>\n

\u7136\u800c\uff0c\u8bb8\u591a\u6b64\u7c7b\u6a21\u578b\u5ffd\u7565\u4e86\u590d\u5408\u7269\u4e2d\u914d\u4f53\u548c\u86cb\u767d\u8d28\u539f\u5b50\u4e4b\u95f4\u76f8\u4e92\u4f5c\u7528\u7684\u590d\u6742\u5efa\u6a21\uff0c\u4ece\u800c\u9650\u5236\u4e86\u5b83\u4eec\u7684\u6cdb\u5316\u548c\u53ef\u89e3\u91ca\u6027\u3002<\/p>\n

\u5728\u6700\u65b0\u7684\u7814\u7a76\u4e2d\uff0c\u817e\u8baf<\/mark> AI Lab \u7684\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86 Interformer\uff0c\u8fd9\u662f\u4e00\u4e2a\u57fa\u4e8e Graph-Transformer \u67b6\u6784\u7684\u7edf\u4e00\u6a21\u578b\u3002<\/p>\n

\u8be5\u6a21\u578b\u65e8\u5728\u5229\u7528\u4ea4\u4e92\u611f\u77e5<\/mark>\u6df7\u5408\u5bc6\u5ea6\u7f51\u7edc\u6355\u83b7\u975e\u5171\u4ef7\u76f8\u4e92\u4f5c\u7528\u3002\u8be5\u56e2\u961f\u5f15\u5165\u4e86\u8d1f\u91c7\u6837\u7b56\u7565\uff0c\u6709\u52a9\u4e8e\u6709\u6548\u6821\u6b63\u76f8\u4e92\u4f5c\u7528\u5206\u5e03\u4ee5\u8fdb\u884c\u4eb2\u548c\u529b\u9884\u6d4b\u3002<\/p>\n

\u8fd9\u79cd\u65b9\u6cd5\u53ef\u4ee5\u901a\u8fc7\u51c6\u786e\u6a21\u62df\u7279\u5b9a\u7684\u86cb\u767d\u8d28-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u6765\u63d0\u9ad8\u6027\u80fd\uff0c\u4e14\u5177\u5907\u901a\u7528\u6027\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cInterformer: an interaction-aware model for protein-ligand docking and affinity prediction<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2024 \u5e74 11 \u6708 25 \u65e5\u53d1\u5e03\u5728\u300aNature Communications<\/em>\u300b\u3002<\/p>\n

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

\u5728\u9519\u7efc\u590d\u6742\u7684\u836f\u7269\u7814\u53d1\u8fc7\u7a0b\u4e2d\uff0c\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u63a5\u548c\u4eb2\u548c\u529b\u9884\u6d4b\u4efb\u52a1\u591a\u5e74\u6765\u4e00\u76f4\u662f\u836f\u7269\u53d1\u73b0<\/mark>\u8fc7\u7a0b\u4e2d\u7684\u91cd\u8981\u7ec4\u6210\u90e8\u5206\u3002<\/p>\n

\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u63a5\u662f\u836f\u7269\u5206\u5b50\u7ed3\u6784\u4f18\u5316\u7684\u5173\u952e\u4efb\u52a1\uff0c\u76ee\u7684\u662f\u9884\u6d4b\u914d\u4f53\uff08\u5c0f\u5206\u5b50\uff09\u4e0e\u86cb\u767d\u8d28\u53d7\u4f53\u6216\u9176\u7ed3\u5408\u65f6\u7684\u4f4d\u7f6e\u548c\u65b9\u5411\u3002<\/p>\n

\u4eb2\u548c\u529b\u9884\u6d4b\u4efb\u52a1\u5229\u7528\u51c6\u786e\u7684\u7ed3\u5408\u59ff\u52bf\uff08\u86cb\u767d\u8d28-\u914d\u4f53\u7ed3\u5408\u590d\u5408\u7269\u6784\u8c61\uff09\uff0c\u63d0\u4f9b\u914d\u4f53\u4e0e\u5176\u76ee\u6807\u86cb\u767d\u8d28\u4e4b\u95f4\u7ed3\u5408\u5f3a\u5ea6\u7684\u8ba1\u7b97\u4f30\u8ba1\uff0c\u4ece\u800c\u6709\u52a9\u4e8e\u7b5b\u9009\u5177\u6709\u6f5c\u5728\u4eb2\u548c\u529b\u7684\u914d\u4f53\u3002<\/p>\n

\u8fd1\u5e74\u6765\uff0c\u4eba\u4eec\u5bf9\u4f7f\u7528\u6df1\u5ea6\u5b66\u4e60 (DL) \u65b9\u6cd5\u8fdb\u884c\u5206\u5b50\u5efa\u6a21\u7684\u5174\u8da3\u6fc0\u589e\u3002\u6bd4\u5982\u79d1\u5b66\u5bb6\u5c06\u5bf9\u63a5\u89c6\u4e3a\u751f\u6210\u5efa\u6a21\u95ee\u9898\uff0c\u5f15\u5165\u4e86\u00a0DiffDock\uff0c\u8fd9\u662f\u4e00\u79cd\u57fa\u4e8e\u56fe\u795e\u7ecf\u7f51\u7edc<\/mark> (GNN) \u7684\u6a21\u578b\uff0c\u5df2\u5728\u7ed3\u5408\u59ff\u52bf\u751f\u6210\u65b9\u9762\u5efa\u7acb\u4e86\u57fa\u51c6<\/mark>\u3002<\/p>\n

\u7136\u800c\uff0c\u73b0\u6709\u7684\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b\u5f80\u5f80\u5ffd\u89c6\u4e86\u86cb\u767d\u8d28\u548c\u914d\u4f53\u539f\u5b50\u4e4b\u95f4\u975e\u5171\u4ef7\u76f8\u4e92\u4f5c\u7528\u7684\u5efa\u6a21\uff0c\u800c\u8fd9\u5bf9\u4e8e\u53ef\u89e3\u91ca\u6027\u548c\u6cdb\u5316\u81f3\u5173\u91cd\u8981\u3002<\/p>\n

\u5982\u56fe 1 \u5de6\u56fe\u6240\u793a\uff0cDiffDock \u4ea7\u751f\u7684\u5bf9\u63a5\u6784\u8c61\u4e0e\u6676\u4f53\u7ed3\u6784\u975e\u5e38\u76f8\u4f3c\uff0c\u4f46\u65e0\u6cd5\u6355\u6349\u975e\u5171\u4ef7\u76f8\u4e92\u4f5c\u7528\u3002\u6b64\u5916\uff0c\u867d\u7136\u4f20\u7edf\u7684\u4eb2\u548c\u529b\u9884\u6d4b\u65b9\u6cd5\u5728\u6676\u4f53\u7ed3\u6784\u65b9\u9762\u8868\u73b0\u51fa\u8272\uff0c\u4f46\u5728\u5904\u7406\u4e0d\u592a\u7cbe\u786e\u7684\u7ed3\u5408\u59ff\u52bf\u65f6\uff0c\u5176\u6027\u80fd\u4f1a\u6025\u5267\u4e0b\u964d\uff0c\u8fd9\u5bf9\u5b9e\u9645\u5e94\u7528\u6784\u6210\u4e86\u6311\u6218\u3002<\/p>\n

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

\u56fe 1\uff1a\u5bf9\u63a5\u59ff\u52bf\u4e2d\u7684\u975e\u5171\u4ef7\u76f8\u4e92\u4f5c\u7528\u4e0e\u73b0\u6709\u548c\u62df\u8bae\u65b9\u6cd5\u7684\u6bd4\u8f83\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u65b0\u65b9\u6cd5\uff1aInterformer<\/strong><\/p>\n

\u5728\u6700\u65b0\u7684\u7814\u7a76\u4e2d\uff0c\u817e\u8baf<\/mark> AI Lab \u7684\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86 Interformer\uff0c\u8fd9\u662f\u4e00\u79cd\u8ba1\u7b97 AI \u6a21\u578b\uff0c\u65e8\u5728\u7f13\u89e3\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u63a5\u4e2d\u7684\u76f8\u4e92\u4f5c\u7528\u611f\u77e5<\/mark>\u95ee\u9898\uff0c\u5e76\u5728\u5b9e\u9645\u5e94\u7528\u4e2d\u91c7\u7528\u5efa\u8bbe\u6027\u5b66\u4e60\u8fdb\u884c\u4eb2\u548c\u529b\u9884\u6d4b\u3002<\/p>\n

\u9996\u5148\uff0c\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86\u4e00\u79cd\u76f8\u4e92\u4f5c\u7528\u611f\u77e5<\/mark>\u6df7\u5408\u5bc6\u5ea6\u7f51\u7edc (MDN) \u6765\u6a21\u62df\u975e\u5171\u4ef7\u76f8\u4e92\u4f5c\u7528\uff0c\u660e\u786e\u5173\u6ce8\u86cb\u767d\u8d28-\u914d\u4f53\u6676\u4f53\u7ed3\u6784\u4e2d\u5b58\u5728\u7684\u6c22\u952e\u548c\u758f\u6c34\u76f8\u4e92\u4f5c\u7528\u3002\u5982\u56fe 1 \u53f3\u56fe\u6240\u793a\uff0cInterformer \u53ef\u4ee5\u51c6\u786e\u5730\u4ea7\u751f\u7ed3\u5408\u59ff\u52bf\u4e2d\u7684\u7279\u5b9a\u76f8\u4e92\u4f5c\u7528\u3002<\/p>\n

\u5176\u6b21\uff0c\u56e2\u961f\u63d0\u51fa\u4e86\u4e00\u4e2a\u4f2a Huber \u635f\u5931\u51fd\u6570<\/mark>\uff0c\u5229\u7528\u5bf9\u6bd4\u5b66\u4e60\u7684\u80fd\u529b\u6765\u6307\u5bfc\u6a21\u578b\u533a\u5206\u6709\u5229\u548c\u4e0d\u5229\u7684\u7ed3\u5408\u59ff\u52bf\u3002<\/p>\n

\u7b2c\u4e09\uff0c\u8be5\u6a21\u578b\u57fa\u4e8e Graph-Transformer \u6846\u67b6\uff0c\u8be5\u6846\u67b6\u5728\u5404\u79cd\u56fe\u8868\u793a\u5b66\u4e60\u4efb\u52a1\u4e2d\u90fd\u8868\u73b0\u51fa\u6bd4\u57fa\u4e8e GNN \u7684\u6a21\u578b\u66f4\u4f18\u7684\u6027\u80fd\u3002<\/p>\n

Interformer \u7684\u53e6\u4e00\u4e2a\u4f18\u70b9\u662f\u901a\u8fc7\u68c0\u67e5 MDN \u7684\u878d\u5408\u7cfb\u6570\u6765\u89e3\u91ca\u86cb\u767d\u8d28-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u7684\u5185\u90e8\u673a\u5236\u3002<\/p>\n

\u5177\u4f53\u6765\u8bf4<\/strong><\/p>\n

Interformer \u6a21\u578b\u7684\u67b6\u6784\u7075\u611f\u6765\u81ea Graph-Transformer\uff0c\u6700\u521d\u662f\u4e3a\u56fe\u8868\u793a\u5b66\u4e60\u4efb\u52a1\u800c\u63d0\u51fa\u7684\u3002<\/p>\n

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

\u56fe 2\uff1aInterformer \u67b6\u6784\u6982\u8ff0\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u5728\u7b2c\u4e00\u9636\u6bb5<\/strong>\uff0c\u8be5\u6a21\u578b\u4ece\u6676\u4f53\u7ed3\u6784\u4e2d\u83b7\u53d6\u5355\u4e2a\u521d\u59cb\u914d\u4f53 3D \u6784\u8c61\u548c\u86cb\u767d\u8d28\u7ed3\u5408\u4f4d\u70b9\u4f5c\u4e3a\u8f93\u5165\u3002\u56fe\u5f62\u5728\u5404\u79cd\u65b9\u6cd5\u4e2d\u88ab\u5e7f\u6cdb\u7528\u4e8e\u8bf4\u660e\u914d\u4f53\u548c\u86cb\u767d\u8d28\uff0c\u5982\u56fe 2a \u6240\u793a\uff0c\u5176\u4e2d\u8282\u70b9\u4ee3\u8868\u539f\u5b50\uff0c\u8fb9\u8868\u793a\u4e24\u4e2a\u539f\u5b50\u4e4b\u95f4\u7684\u63a5\u8fd1\u5ea6\u3002<\/p>\n

\u7814\u7a76\u4eba\u5458\u4f7f\u7528\u836f\u6548\u56e2\u539f\u5b50\u7c7b\u578b\u4f5c\u4e3a\u8282\u70b9\u7279\u5f81\uff0c\u5e76\u4f7f\u7528\u4e24\u4e2a\u539f\u5b50\u4e4b\u95f4\u7684\u6b27\u51e0\u91cc\u5f97\u8ddd\u79bb<\/mark>\u4f5c\u4e3a\u8fb9\u7f18\u7279\u5f81\u3002\u8fd9\u4e9b\u836f\u6548\u56e2\u539f\u5b50\u7c7b\u578b\u63d0\u4f9b\u4e86\u5fc5\u8981\u7684\u5316\u5b66\u4fe1\u606f\uff0c\u4ece\u800c\u4f7f\u6a21\u578b\u80fd\u591f\u66f4\u597d\u5730\u7406\u89e3\u7279\u5b9a\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u4f8b\u5982\u6c22\u952e\u6216\u758f\u6c34\u76f8\u4e92\u4f5c\u7528\u3002<\/p>\n

\u5728\u7b2c\u4e8c\u9636\u6bb5<\/strong>\uff0c\u5bf9\u63a5\u6d41\u7a0b\u5982\u56fe 2b \u6240\u793a\uff0c\u901a\u8fc7 Intra-Blocks \u5904\u7406\u6765\u81ea\u86cb\u767d\u8d28\u548c\u914d\u4f53\u7684\u8282\u70b9\u7279\u5f81\u548c\u8fb9\u7f18\u7279\u5f81\u3002<\/p>\n

Intra-Blocks \u65e8\u5728\u901a\u8fc7\u6355\u83b7\u540c\u4e00\u5206\u5b50\u5185\u7684\u5185\u90e8\u76f8\u4e92\u4f5c\u7528\u6765\u66f4\u65b0\u6bcf\u4e2a\u539f\u5b50\u7684\u8282\u70b9\u7279\u5f81\u3002\u8fd9\u4e9b\u66f4\u65b0\u540e\u7684\u8282\u70b9\u7279\u5f81\u968f\u540e\u8f93\u5165\u5230 Inter-Blocks\uff0c\u6355\u6349\u86cb\u767d\u8d28\u548c\u914d\u4f53\u539f\u5b50\u5bf9\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u8fdb\u4e00\u6b65\u66f4\u65b0\u8282\u70b9\u548c\u8fb9\u7f18\u7279\u5f81\u3002<\/p>\n

\u63a5\u7740\uff0c\u901a\u8fc7\u4ea4\u4e92\u611f\u77e5<\/mark>\u7684 MDN \u9884\u6d4b\u6bcf\u4e2a\u86cb\u767d\u8d28-\u914d\u4f53\u539f\u5b50\u5bf9\u7684\u56db\u4e2a\u9ad8\u65af\u51fd\u6570\u53c2\u6570<\/mark>\uff0c\u5e76\u7ed3\u5408\u5f62\u6210\u6df7\u5408\u5bc6\u5ea6\u51fd\u6570\uff08MDF\uff09\uff0c\u7528\u4e8e\u4f30\u8ba1\u86cb\u767d\u8d28\u548c\u914d\u4f53\u539f\u5b50\u4e4b\u95f4\u6700\u53ef\u80fd\u7684\u8ddd\u79bb\u3002MDF \u6a21\u578b\u80fd\u591f\u7cbe\u786e\u53cd\u6620\u7279\u5b9a\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u5982\u6c22\u952e\u548c\u758f\u6c34\u4f5c\u7528\uff0c\u4ece\u800c\u751f\u6210\u66f4\u52a0\u7b26\u5408\u81ea\u7136\u6676\u4f53\u7ed3\u6784\u7684\u5bf9\u63a5\u59ff\u52bf\u3002<\/p>\n

\u6700\u540e\uff0c\u6240\u6709\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u7684 MDF \u805a\u5408\u540e\uff0c\u901a\u8fc7\u8499\u7279\u5361\u6d1b\u91c7\u6837\u65b9\u6cd5\u751f\u6210\u524d k \u4e2a\u5019\u9009\u914d\u4f53\u6784\u8c61\u3002<\/p>\n

\u5728\u7b2c\u4e09\u9636\u6bb5<\/strong>\uff0c\u59ff\u52bf\u5f97\u5206\u548c\u4eb2\u548c\u529b\u9884\u6d4b\u7ba1\u9053\u5982\u56fe 2c \u6240\u793a\u3002\u751f\u6210\u7684\u5bf9\u63a5\u59ff\u52bf\u4e2d\u86cb\u767d\u8d28\u548c\u914d\u4f53\u539f\u5b50\u4e4b\u95f4\u7684\u8ddd\u79bb\u548c\u7279\u5b9a\u76f8\u4e92\u4f5c\u7528\u66f4\u65b0\u4e86\u65b0\u7684\u8fb9\u7f18\u7279\u5f81\u3002<\/p>\n

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