{"id":40057,"date":"2025-04-11T03:02:52","date_gmt":"2025-04-10T19:02:52","guid":{"rendered":"https:\/\/17aitech.com\/?p=40057"},"modified":"2025-04-11T03:02:52","modified_gmt":"2025-04-10T19:02:52","slug":"%e7%a7%91%e5%ad%a6%e5%ae%b6%e7%94%a8gnn%e8%bf%9b%e8%a1%8c%e4%b8%8d%e7%a1%ae%e5%ae%9a%e6%80%a7%e9%87%8f%e5%8c%96%ef%bc%8c%e5%ae%9e%e7%8e%b0%e9%ab%98%e6%95%88%e7%9a%84%e5%88%86%e5%ad%90%e8%ae%be","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=40057","title":{"rendered":"\u79d1\u5b66\u5bb6\u7528GNN\u8fdb\u884c\u4e0d\u786e\u5b9a\u6027\u91cf\u5316\uff0c\u5b9e\u73b0\u9ad8\u6548\u7684\u5206\u5b50\u8bbe\u8ba1\uff0c\u767bNature\u5b50\u520a"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u79d1\u5b66\u5bb6\u7528GNN\u8fdb\u884c\u4e0d\u786e\u5b9a\u6027\u91cf\u5316\uff0c\u5b9e\u73b0\u9ad8\u6548\u7684\u5206\u5b50\u8bbe\u8ba1\uff0c\u767bNature\u5b50\u520a<\/a><\/p>\n

<\/a><\/section>\n

\u9898\u56fe\u6765\u6e90\uff1aAI\u751f\u6210<\/p>\n

\u7f16\u8f91 | \u767d\u83dc\u53f6<\/p>\n

\u5728\u5e7f\u9614\u7684\u5316\u5b66\u7a7a\u95f4\u4e2d\u4f18\u5316\u5206\u5b50\u8bbe\u8ba1\u9762\u4e34\u7740\u72ec\u7279\u7684\u6311\u6218\uff0c\u5c24\u5176\u662f\u5728\u9886\u57df\u8f6c\u79fb\u7684\u60c5\u51b5\u4e0b\u4fdd\u6301\u9884\u6d4b\u51c6\u786e\u6027\u3002<\/p>\n

\u5728\u6700\u65b0\u7684\u7814\u7a76\u4e2d\uff0c\u53f0\u6e7e\u5927\u5b66\uff08National Taiwan University\uff09\u7684\u7814\u7a76\u4eba\u5458\u6574\u5408\u4e86\u4e0d\u786e\u5b9a\u6027\u91cf\u5316 (UQ)\u3001\u5b9a\u5411\u4fe1\u606f\u4f20\u9012\u795e\u7ecf\u7f51\u7edc (D-MPNN) \u548c\u9057\u4f20\u7b97\u6cd5 (GA) \u6765\u89e3\u51b3\u8fd9\u4e9b\u6311\u6218\u3002<\/p>\n

\u4ed6\u4eec\u7cfb\u7edf\u5730\u8bc4\u4f30\u4e86 UQ \u589e\u5f3a\u578b D-MPNN \u662f\u5426\u80fd\u591f\u6709\u6548\u4f18\u5316\u5e7f\u6cdb\u3001\u5f00\u653e\u7684\u5316\u5b66\u7a7a\u95f4\uff0c\u5e76\u786e\u5b9a\u4e86\u6700\u6709\u6548\u7684\u5b9e\u65bd\u7b56\u7565\u3002<\/p>\n

\u6d4b\u8bd5\u7ed3\u679c\u8868\u660e\uff0c\u4f7f\u7528 Tartarus \u548c GuacaMol \u5e73\u53f0\u7684\u57fa\u51c6\uff0c\u901a\u8fc7\u6982\u7387\u6539\u8fdb\u4f18\u5316 (PIO) \u8fdb\u884c UQ \u96c6\u6210\uff0c\u5728\u5927\u591a\u6570\u60c5\u51b5\u4e0b\u53ef\u4ee5\u63d0\u9ad8\u4f18\u5316\u6210\u529f\u7387\uff0c\u652f\u6301\u66f4\u53ef\u9760\u5730\u63a2\u7d22\u5316\u5b66\u591a\u6837\u5316\u533a\u57df\u3002<\/p>\n

\u5728\u591a\u76ee\u6807\u4efb\u52a1\u4e2d\uff0cPIO \u88ab\u8bc1\u660e\u5177\u6709\u7279\u522b\u7684\u4f18\u52bf\uff0c\u80fd\u591f\u5e73\u8861\u76f8\u4e92\u7ade\u4e89\u7684\u76ee\u6807\uff0c\u5e76\u4e14\u4f18\u4e8e\u4e0d\u786e\u5b9a\u6027\u4e0d\u53ef\u77e5\u8bba\u65b9\u6cd5\u3002\u8fd9\u9879\u7814\u7a76\u4e3a\u5c06 UQ \u96c6\u6210\u5230\u8ba1\u7b97\u8f85\u52a9\u5206\u5b50\u8bbe\u8ba1 (CAMD) \u4e2d\u63d0\u4f9b\u4e86\u5b9e\u7528\u6307\u5357\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cUncertainty quantification with graph neural networks for efficient molecular design<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2025 \u5e74 4 \u6708 5 \u65e5\u53d1\u5e03\u5728\u300aNature Communications<\/em>\u300b\u3002<\/p>\n

<\/a><\/section>\n

\u63a2\u7d22\u65b0\u578b\u5316\u5b66\u6750\u6599\u662f\u4e00\u9879\u5173\u952e\u7684\u79d1\u5b66\u4e8b\u4e1a\uff0c\u6709\u53ef\u80fd\u6781\u5927\u5730\u4fc3\u8fdb\u7ecf\u6d4e\u548c\u793e\u4f1a\u7684\u53d1\u5c55\u3002\u4ece\u5386\u53f2\u4e0a\u770b\uff0c\u521b\u65b0\u5206\u5b50\u7684\u53d1\u73b0\u4f1a\u5f15\u8d77\u5404\u4e2a\u9886\u57df\u7684\u91cd\u5927\u7a81\u7834\uff0c\u5305\u62ec\u5f00\u53d1\u589e\u5f3a\u7684\u533b\u7597\u7597\u6cd5\u3001\u521b\u65b0\u7684\u5316\u5b66\u53cd\u5e94\u50ac\u5316\u5242\u548c\u66f4\u9ad8\u6548\u7684\u78b3\u6355\u83b7\u6280\u672f\u3002\u8fd9\u4e9b\u53d1\u73b0\u4f20\u7edf\u4e0a\u662f\u52b3\u52a8\u5bc6\u96c6\u578b\u5b9e\u9a8c\u8fc7\u7a0b\u7684\u7ed3\u679c\uff0c\u5176\u7279\u70b9\u662f\u5927\u91cf\u53cd\u590d\u8bd5\u9a8c\u3002<\/p>\n

\u4e3a\u5e94\u5bf9\u4f20\u7edf\u5b9e\u9a8c\u65b9\u6cd5\u7684\u5c40\u9650\u6027\uff0c\u8ba1\u7b97\u8f85\u52a9\u5206\u5b50\u8bbe\u8ba1\uff08CAMD\uff09\u5df2\u7ecf\u6210\u4e3a\u4e00\u79cd\u91cd\u8981\u89e3\u51b3\u65b9\u6848\u3002\u4f46\u662f\u5206\u5b50\u8bbe\u8ba1\u4e2d\u6709\u4e00\u4e2a\u6838\u5fc3\u6311\u6218\uff1a\u5728\u5e7f\u9614\u7684\u5316\u5b66\u7a7a\u95f4\u4e2d\u8fdb\u884c\u4f18\u5316\uff0c\u4fdd\u6301\u9884\u6d4b\u51c6\u786e\u6027\u975e\u5e38\u56f0\u96be\uff0c\u5c24\u5176\u662f\u5728\u57df\u8f6c\u79fb\u7684\u60c5\u51b5\u4e0b\u3002<\/p>\n

\u5728\u6700\u65b0\u7684\u7814\u7a76\u4e2d\uff0c\u53f0\u6e7e\u5927\u5b66\u7684\u7814\u7a76\u4eba\u5458\u901a\u8fc7\u5c06 GNN \u4e0e GA \u76f8\u7ed3\u5408\u8fdb\u884c\u5206\u5b50\u4f18\u5316\u6765\u89e3\u51b3\u6b64\u95ee\u9898\uff0c\u4ece\u800c\u53ef\u4ee5\u76f4\u63a5\u63a2\u7d22\u5316\u5b66\u7a7a\u95f4\uff0c\u800c\u65e0\u9700\u4f9d\u8d56\u9884\u5b9a\u4e49\u5e93\u6216\u751f\u6210\u6a21\u578b\u3002<\/p>\n

\u4e3a\u4e86\u51cf\u8f7b\u4e0e\u5916\u63a8\u533a\u57df\u4e2d\u7684\u66ff\u4ee3\u6a21\u578b\u9884\u6d4b\u76f8\u5173\u7684\u9519\u8bef\uff0c\u7814\u7a76\u4eba\u5458\u5c06 UQ \u96c6\u6210\u5230 GNN \u6846\u67b6\u4e2d\u3002\u53d7 BO \u4e2d\u4f7f\u7528\u7684\u83b7\u53d6\u51fd\u6570\u7684\u542f\u53d1\uff0c\u8be5\u56e2\u961f\u7cfb\u7edf\u5730\u7814\u7a76\u4e86\u5c06 UQ \u7eb3\u5165 CAMD \u7684\u4e0d\u540c\u65b9\u6cd5\uff0c\u5305\u62ec\u6982\u7387\u6539\u8fdb\u548c\u9884\u671f\u6539\u8fdb\u65b9\u6cd5\u3002<\/p>\n

\u5b9e\u9a8c\u8868\u660e\uff0c\u6982\u7387\u6539\u8fdb\u4f18\u5316 (PIO) \u65b9\u6cd5\u4f7f\u7528\u6982\u7387\u8bc4\u4f30\u6765\u6307\u5bfc\u4f18\u5316\u8fc7\u7a0b\uff0c\u5728\u4fc3\u8fdb\u4f7f\u7528 GNN \u63a2\u7d22\u5316\u5b66\u7a7a\u95f4\u65b9\u9762\u7279\u522b\u6709\u6548\u3002\u9274\u4e8e\u5b9e\u9645\u5e94\u7528\u901a\u5e38\u8981\u6c42\u5206\u5b50\u7279\u6027\u6ee1\u8db3\u7279\u5b9a\u7684\u9608\u503c\u800c\u975e\u6781\u503c\uff0cPIO \u65b9\u6cd5\u91cf\u5316\u4e86\u5019\u9009\u5206\u5b50\u8d85\u8fc7\u9884\u5b9a\u4e49\u7279\u6027\u9608\u503c\u7684\u53ef\u80fd\u6027\uff0c\u51cf\u5c11\u4e86\u5bf9\u6a21\u578b\u53ef\u9760\u8303\u56f4\u4e4b\u5916\u7684\u5206\u5b50\u7684\u9009\u62e9\uff0c\u5e76\u4fc3\u8fdb\u4e86\u5177\u6709\u66f4\u4f18\u5f02\u7279\u6027\u7684\u5019\u9009\u5206\u5b50\u7684\u7b5b\u9009\u3002<\/p>\n

<\/a><\/section>\n

\u56fe\u793a\uff1a\u7528\u4e8e PIO \u7b56\u7565\u7684\u5de5\u4f5c\u6d41\u7a0b\u548c\u65b9\u6cd5\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u8bc4\u4f30<\/strong><\/p>\n

\u8be5\u7814\u7a76\u5305\u62ec\u4f7f\u7528 Tartarus \u548c GuacaMol \u5e73\u53f0\u5bf9\u4e0d\u786e\u5b9a\u6027\u4e0d\u53ef\u77e5\u548c\u4e0d\u786e\u5b9a\u6027\u611f\u77e5\u4f18\u5316\u65b9\u6cd5\u8fdb\u884c\u5168\u9762\u8bc4\u4f30\uff0c\u8fd9\u4e24\u4e2a\u5e73\u53f0\u90fd\u662f\u89e3\u51b3\u4e00\u7cfb\u5217\u8bbe\u8ba1\u6311\u6218\u7684\u5f00\u6e90\u5206\u5b50\u8bbe\u8ba1\u5de5\u5177\u3002<\/p>\n

\u7b2c\u4e00\u4e2a\u5e73\u53f0 Tartarus \u63d0\u4f9b\u4e86\u4e00\u5957\u590d\u6742\u7684\u57fa\u51c6\u6d4b\u8bd5\u4efb\u52a1\uff0c\u4e13\u95e8\u7528\u4e8e\u89e3\u51b3\u6750\u6599\u79d1\u5b66\u3001\u5236\u836f\u548c\u5316\u5b66\u53cd\u5e94\u9886\u57df\u7684\u5b9e\u9645\u5206\u5b50\u8bbe\u8ba1\u6311\u6218\u3002<\/p>\n

Tartarus \u5229\u7528\u6210\u719f\u7684\u8ba1\u7b97\u5316\u5b66\u6280\u672f [\u5305\u62ec\u529b\u573a\u548c\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba (DFT)] \uff0c\u4ee5\u9ad8\u8ba1\u7b97\u6548\u7387\u6a21\u62df\u590d\u6742\u7684\u5206\u5b50\u7cfb\u7edf\u3002\u8fd9\u4e9b\u57fa\u51c6\u6d4b\u8bd5\u6db5\u76d6\u4e86\u5e7f\u6cdb\u7684\u5e94\u7528\uff0c\u4ece\u4f18\u5316\u6709\u673a\u5149\u4f0f\u7535\u6c60\u548c\u53d1\u73b0\u65b0\u578b\u6709\u673a\u53d1\u5149\u4e8c\u6781\u7ba1 (OLED)\uff0c\u5230\u8bbe\u8ba1\u86cb\u767d\u8d28\u914d\u4f53\u548c\u5f00\u62d3\u65b0\u7684\u5316\u5b66\u53cd\u5e94\u3002\u8fd9\u79cd\u5e7f\u5ea6\u4f7f\u5f97\u7814\u7a76\u4eba\u5458\u80fd\u591f\u5728\u591a\u4e2a\u771f\u5b9e\u4e16\u754c\u7684\u6a21\u62df\u573a\u666f\u4e2d\u5168\u9762\u8bc4\u4f30\u5404\u79cd\u5206\u5b50\u8bbe\u8ba1\u7b97\u6cd5\u3002<\/p>\n

\u7b2c\u4e8c\u4e2a\u5206\u5b50\u8bbe\u8ba1\u5e73\u53f0 GuacaMol \u662f\u836f\u7269\u53d1\u73b0\u9886\u57df\u516c\u8ba4\u7684\u6807\u6746\uff0c\u5e7f\u6cdb\u5e94\u7528\u4e8e\u5404\u7c7b\u5206\u5b50\u4f18\u5316\u7814\u7a76\uff0c\u8bbe\u8ba1\u4efb\u52a1\u5305\u62ec\u4e0a\u5e02\u836f\u7269\u7684\u518d\u53d1\u73b0\u3001\u76f8\u4f3c\u6027\u8bc4\u4f30\u3001\u4e2d\u95f4\u5206\u5b50\u751f\u6210\u3001\u5f02\u6784\u4f53\u751f\u6210\u7b49\u3002<\/p>\n

\u7531\u6b64\uff0c\u7814\u7a76\u4eba\u5458\u9009\u62e9\u4e86\u9002\u5408\u5206\u5b50\u5c5e\u6027\u4f18\u5316\u7684\u4efb\u52a1\uff0c\u5305\u62ec\u4e09\u4e2a\u5355\u76ee\u6807\u4efb\u52a1\uff0c\u65e8\u5728\u8bc6\u522b\u4e0e\u7279\u5b9a\u836f\u7269\u76f8\u4f3c\u7684\u7ed3\u6784\uff0c\u4ee5\u53ca\u56db\u4e2a\u591a\u76ee\u6807\u4efb\u52a1\uff0c\u91cd\u70b9\u662f\u5bfb\u627e\u4e24\u79cd\u836f\u7269\u4e4b\u95f4\u7684\u4e2d\u95f4\u5206\u5b50\u6216\u5b9e\u73b0\u591a\u5c5e\u6027\u4f18\u5316\uff08MPO\uff09\u3002<\/p>\n

<\/a><\/section>\n

\u56fe\u793a\uff1a\u6240\u6d89\u53ca\u7684\u5206\u5b50\u8bbe\u8ba1\u4efb\u52a1\u603b\u7ed3\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u4e0e Tartarus \u4e2d\u7684\u7269\u7406\u6a21\u62df\u4e0d\u540c\uff0cGuacaMol \u4f7f\u7528 RDKit \u4e2d\u5b9e\u73b0\u7684\u786e\u5b9a\u6027\u51fd\u6570\u6765\u8ba1\u7b97\u5c5e\u6027\u503c\uff0c\u4ece\u800c\u6d88\u9664\u4e86\u6570\u636e\u7684\u968f\u673a\u6027\u3002<\/p>\n

\u4e3a\u4e86\u6a21\u62df\u73b0\u5b9e\u4e16\u754c\u4e2d\u673a\u5668\u5b66\u4e60\uff08ML\uff09\u66ff\u4ee3\u6a21\u578b\u5f88\u5c11\u5b8c\u7f8e\u7684\u573a\u666f\uff0c\u7814\u7a76\u4eba\u5458\u5bf9 GuacaMol \u6570\u636e\u96c6\u8fdb\u884c\u4e86\u4e0b\u91c7\u6837\uff0c\u4ee5\u5728 GA \u8fc7\u7a0b\u4e2d\u6784\u5efa ML \u66ff\u4ee3\u6a21\u578b\u6765\u8fdb\u884c\u9002\u5e94\u5ea6\u9884\u6d4b\u3002\u5728\u8fd9\u79cd\u8bbe\u7f6e\u4e2d\uff0c\u5206\u5b50\u8bbe\u8ba1\u8fc7\u7a0b\u6700\u521d\u4f9d\u8d56\u4e8e\u53ef\u80fd\u4e0d\u5b8c\u5584\u7684\u66ff\u4ee3\u6a21\u578b\u6765\u63d0\u51fa\u5206\u5b50\u7ed3\u6784\uff0c\u7136\u540e\u4f7f\u7528\u57fa\u4e8e RDKit \u7684 oracle \u51fd\u6570\u8fdb\u884c\u9a8c\u8bc1\u3002<\/p>\n

\u7ed3\u679c<\/strong><\/p>\n

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