{"id":34212,"date":"2024-12-02T07:56:28","date_gmt":"2024-12-01T23:56:28","guid":{"rendered":"https:\/\/17aitech.com\/?p=34212"},"modified":"2024-12-02T07:56:28","modified_gmt":"2024-12-01T23:56:28","slug":"ai%e5%b0%8f%e5%88%86%e5%ad%90%e8%8d%af%e7%89%a9%e5%8f%91%e7%8e%b0%e7%9a%84%e3%80%8c%e7%99%be%e7%a7%91%e5%85%a8%e4%b9%a6%e3%80%8d%ef%bc%8c%e5%ba%b7%e5%a5%88%e5%b0%94%e3%80%81%e5%89%91%e6%a1%a5%e3%80%81","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=34212","title":{"rendered":"AI\u5c0f\u5206\u5b50\u836f\u7269\u53d1\u73b0\u7684\u300c\u767e\u79d1\u5168\u4e66\u300d\uff0c\u5eb7\u5948\u5c14\u3001\u5251\u6865\u3001EPFL\u7b49\u7814\u7a76\u8005\u7efc\u8ff0\u767bNature\u5b50\u520a"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-06-24-13\" target=\"_blank\">AI\u5c0f\u5206\u5b50\u836f\u7269\u53d1\u73b0\u7684\u300c\u767e\u79d1\u5168\u4e66\u300d\uff0c\u5eb7\u5948\u5c14\u3001\u5251\u6865\u3001EPFL\u7b49\u7814\u7a76\u8005\u7efc\u8ff0\u767bNature\u5b50\u520a<\/a><\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-f7ed12c904bdb15c95aec5dd7ad9eec2.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-f7ed12c904bdb15c95aec5dd7ad9eec2.png\"><\/a><\/p>\n<p dir=\"ltr\">\u4f5c\u8005 | \u5eb7\u5948\u5c14\u5927\u5b66\u675c\u6c85\u5c82<\/p>\n<p dir=\"ltr\">\u7f16\u8f91 | ScienceAI<\/p>\n<p dir=\"ltr\">\u968f\u7740 AI for Science \u53d7\u5230\u8d8a\u6765\u8d8a\u591a\u7684\u5173\u6ce8\uff0c\u4eba\u4eec\u66f4\u52a0\u5173\u5fc3 AI \u5982\u4f55\u89e3\u51b3\u4e00\u7cfb\u5217\u79d1\u5b66\u95ee\u9898\u5e76\u4e14\u53ef\u4ee5\u88ab\u6210\u529f\u501f\u9274\u5230\u5176\u4ed6\u76f8\u8fd1\u7684\u9886\u57df\u3002<\/p>\n<p dir=\"ltr\">AI \u4e0e\u5c0f\u5206\u5b50\u836f\u7269\u53d1\u73b0\u662f\u5176\u4e2d\u4e00\u4e2a\u975e\u5e38\u6709\u4ee3\u8868\u6027\u548c\u5f88\u65e9\u88ab\u63a2\u7d22\u7684\u9886\u57df\u3002\u5206\u5b50\u53d1\u73b0\u662f\u4e00\u4e2a\u975e\u5e38\u56f0\u96be\u7684\u7ec4\u5408\u4f18\u5316\u95ee\u9898\uff08\u7531\u4e8e\u5206\u5b50\u7ed3\u6784\u7684\u79bb\u6563\u6027\uff09\u5e76\u4e14\u641c\u7d22\u7a7a\u95f4\u975e\u5e38\u5e9e\u5927\u4e0e\u5d0e\u5c96\uff0c\u540c\u65f6\u9a8c\u8bc1\u641c\u7d22\u5230\u7684\u5206\u5b50\u5c5e\u6027\u53c8\u5341\u5206\u56f0\u96be\uff0c\u901a\u5e38\u9700\u8981\u6602\u8d35\u7684\u5b9e\u9a8c\uff0c\u81f3\u5c11\u662f\u81f3\u5c11\u662f\u6a21\u62df\u8ba1\u7b97\u3001\u91cf\u5b50\u5316\u5b66\u7684\u65b9\u6cd5\u6765\u63d0\u4f9b\u53cd\u9988\u3002<\/p>\n<p dir=\"ltr\">\u968f\u7740\u673a\u5668\u5b66\u4e60\u7684\u9ad8\u901f\u53d1\u5c55\u548c\u5f97\u76ca\u4e8e\u65e9\u671f\u7684\u63a2\u7d22\uff08\u5305\u62ec\u6784\u5efa\u4e86\u7b80\u5355\u53ef\u7528\u7684\u4f18\u5316\u76ee\u6807\u4e0e\u6548\u679c\u8861\u91cf\u65b9\u6cd5\uff09\uff0c\u5927\u91cf\u7684\u7b97\u6cd5\u88ab\u7814\u53d1\uff0c\u5305\u62ec\u7ec4\u5408\u4f18\u5316\uff0c\u641c\u7d22\uff0c\u91c7\u6837\u7b97\u6cd5\uff08\u9057\u4f20\u7b97\u6cd5\u3001\u8499\u7279\u5361\u6d1b\u6811\u641c\u7d22\u3001\u5f3a\u5316\u5b66\u4e60\u3001\u751f\u6210\u6d41\u6a21\u578b\/GFlowNet\uff0c\u9a6c\u5c14\u53ef\u592b\u94fe\u8499\u7279\u5361\u6d1b\u7b49\uff09\uff0c\u4e0e\u8fde\u7eed\u4f18\u5316\u7b97\u6cd5\uff0c\u8d1d\u53f6\u65af\u4f18\u5316\uff0c\u57fa\u4e8e\u68af\u5ea6\u7684\u4f18\u5316\u7b49\u3002\u540c\u65f6\u73b0\u6709\u8f83\u4e3a\u5b8c\u5907\u7684\u7b97\u6cd5\u8861\u91cf\u57fa\u51c6\uff0c\u6bd4\u8f83\u5ba2\u89c2\u516c\u5e73\u7684\u6bd4\u8f83\u65b9\u5f0f\uff0c\u4e5f\u4e3a\u5f00\u53d1\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u5f00\u62d3\u4e86\u5e7f\u9614\u7684\u7a7a\u95f4\u3002<\/p>\n<p dir=\"ltr\">\u8fd1\u65e5\uff0c\u5eb7\u5948\u5c14\u5927\u5b66\u3001\u5251\u6865\u5927\u5b66\u548c\u6d1b\u6851\u8054\u90a6\u7406\u5de5\u5b66\u9662\uff08EPFL\uff09\u7684\u7814\u7a76\u4eba\u5458\u5728\u300a<em>Nature Machine Intelligence<\/em>\u300b\u53d1\u8868\u4e86\u9898\u4e3a\u300a<em>Machine learning-aided generative molecular design<\/em>\u300b\u7684\u7efc\u8ff0\u6587\u7ae0\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-1bf99357ebc6d1392eb0fdda0ccd805d.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-1bf99357ebc6d1392eb0fdda0ccd805d.png\"><\/a><\/p>\n<p dir=\"ltr\">\u8bba\u6587\u94fe\u63a5\uff1a<em>https:\/\/www.nature.com\/articles\/s42256-024-00843-5<\/em><\/p>\n<p dir=\"ltr\">\u8be5\u7efc\u8ff0\u56de\u987e\u4e86\u673a\u5668\u5b66\u4e60\u5728\u751f\u6210\u5f0f\u5206\u5b50\u8bbe\u8ba1\u4e2d\u7684\u5e94\u7528\u3002\u836f\u7269\u53d1\u73b0\u548c\u5f00\u53d1\u9700\u8981\u4f18\u5316\u5206\u5b50\u4ee5\u6ee1\u8db3\u7279\u5b9a\u7684\u7406\u5316\u6027\u8d28\u548c\u751f\u7269\u6d3b\u6027\u3002\u7136\u800c\uff0c\u7531\u4e8e\u641c\u7d22\u7a7a\u95f4\u5de8\u5927\u548c\u4f18\u5316\u51fd\u6570\u4e0d\u8fde\u7eed\uff0c\u4f20\u7edf\u65b9\u6cd5\u65e2\u6602\u8d35\u53c8\u5bb9\u6613\u5931\u8d25\u3002\u673a\u5668\u5b66\u4e60\u901a\u8fc7\u7ed3\u5408\u5206\u5b50\u751f\u6210\u548c\u7b5b\u9009\u6b65\u9aa4\uff0c\u8fdb\u800c\u52a0\u901f\u65e9\u671f\u836f\u7269\u53d1\u73b0\u8fc7\u7a0b\u3002<\/p>\n<p dir=\"ltr\"><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-a69cd8fd823ed91df8e1b2d86fc29eee.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-a69cd8fd823ed91df8e1b2d86fc29eee.png\"><\/a><\/p>\n<p dir=\"ltr\">\u56fe\u793a\uff1a\u751f\u6210\u5f0f ML \u8f85\u52a9\u5206\u5b50\u8bbe\u8ba1\u6d41\u7a0b\u3002<\/p>\n<p dir=\"ltr\"><strong>\u751f\u6210\u6027\u5206\u5b50\u8bbe\u8ba1\u4efb\u52a1<\/strong><\/p>\n<p dir=\"ltr\">\u751f\u6210\u6027\u5206\u5b50\u8bbe\u8ba1\u53ef\u4ee5\u5206\u4e3a\u4e24\u5927\u8303\u5f0f\uff1a\u5206\u5e03\u5b66\u4e60\u548c\u76ee\u6807\u5bfc\u5411\u751f\u6210\uff0c\u5176\u4e2d\u76ee\u6807\u5bfc\u5411\u751f\u6210\u53ef\u4ee5\u8fdb\u4e00\u6b65\u5206\u4e3a\u6761\u4ef6\u751f\u6210\u548c\u5206\u5b50\u4f18\u5316\u3002\u6bcf\u79cd\u65b9\u6cd5\u7684\u9002\u7528\u6027\u53d6\u51b3\u4e8e\u5177\u4f53\u4efb\u52a1\u548c\u6240\u6d89\u53ca\u7684\u6570\u636e\u3002<\/p>\n<p dir=\"ltr\"><strong>\u5206\u5e03\u5b66\u4e60 (distribution learning)<\/strong><\/p>\n<ul>\n<li>\u5206\u5e03\u5b66\u4e60\u65e8\u5728\u901a\u8fc7\u5bf9\u7ed9\u5b9a\u6570\u636e\u96c6\u5206\u5b50\u7684\u6982\u7387\u5206\u5e03\u5efa\u6a21\u6765\u63cf\u8ff0\u6570\u636e\u7684\u5206\u5e03\uff0c\u4ece\u800c\u4ece\u5b66\u4e60\u5230\u7684\u5206\u5e03\u4e2d\u91c7\u6837\u65b0\u5206\u5b50 \u3002<\/li>\n<\/ul>\n<p dir=\"ltr\"><strong>\u6761\u4ef6\u751f\u6210 (conditional generation)<\/strong><\/p>\n<ul>\n<li>\n<strong>\u5c5e\u6027\u6761\u4ef6\u751f\u6210\u00a0<\/strong>(property-conditioned generation)\uff1a\u751f\u6210\u5177\u6709\u7279\u5b9a\u5c5e\u6027\u7684\u7ed3\u6784\uff0c\u53ef\u4ee5\u4e3a\u4e00\u4e2a\u6587\u5b57\u7684\u63cf\u8ff0\uff0c\u6216\u8005\u4e00\u4e2a\u5177\u4f53\u5c5e\u6027\u7684\u6570\u503c \u3002<\/li>\n<li>\n<strong>\u5206\u5b50\u5b50\u7ed3\u6784\u6761\u4ef6\u751f\u6210<\/strong>(molecular (sub)structure-conditioned generation)\uff1a\u751f\u6210\u5177\u6709\u7279\u5b9a\u7ed3\u6784\u7ea6\u675f\u7684\u5206\u5b50\uff0c\u4f8b\u5982\u8bbe\u8ba1\u90e8\u5206\u7ed3\u6784\u3001\u652f\u67b6\u8df3\u8dc3\u3001\u8fde\u63a5\u5b50\u8bbe\u8ba1\u3001\u91cd\u65b0\u8bbe\u8ba1\u6574\u4e2a\u7ed3\u6784\uff08\u5148\u5bfc\u4f18\u5316\uff09\u6216\u6574\u4e2a\u5206\u5b50\u7684\u6761\u4ef6\u751f\u6210\uff08\u6784\u8c61\u751f\u6210\uff09\u3002<\/li>\n<li>\n<strong>\u76ee\u6807\u6761\u4ef6\u751f\u6210<\/strong> (target-conditioned generation)\uff1a\u65e8\u5728\u751f\u6210\u5bf9\u7279\u5b9a\u75be\u75c5\u76f8\u5173\u751f\u7269\u5206\u5b50\u9776\u70b9\u5177\u6709\u9ad8\u7ed3\u5408\u4eb2\u548c\u529b\u7684\u5206\u5b50\u3002\u4e0e\u5c5e\u6027\u6761\u4ef6\u751f\u6210\u4e0d\u540c\uff0c\u76ee\u6807\u6761\u4ef6\u751f\u6210\u5229\u7528\u5bf9\u9776\u70b9\u7ed3\u6784\u7684\u663e\u5f0f\u8bbf\u95ee\uff0c\u901a\u8fc7\u6574\u5408\u76f4\u63a5\u7684\u9776\u70b9-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u6765\u63d0\u9ad8\u914d\u4f53\u5206\u5b50\u4e0e\u9776\u70b9\u7684\u4eb2\u548c\u529b \u3002<\/li>\n<li>\n<strong>\u8868\u578b\u6761\u4ef6\u751f\u6210<\/strong> (phenotype-conditioned generation)\uff1a\u6d89\u53ca\u4ece\u57fa\u4e8e\u7ec6\u80de\u7684\u663e\u5fae\u955c\u6216\u5176\u4ed6\u751f\u7269\u68c0\u6d4b\u8bfb\u6570\uff08\u5982\u8f6c\u5f55\u7ec4\u6570\u636e\uff09\u4e2d\u5b66\u4e60\u8868\u578b\u6307\u7eb9\uff0c\u4ee5\u63d0\u4f9b\u6761\u4ef6\u4fe1\u53f7\uff0c\u6307\u5bfc\u751f\u6210\u671d\u5411\u7406\u60f3\u7684\u751f\u7269\u5b66\u7ed3\u679c\u7684\u5206\u5b50\u3002<\/li>\n<\/ul>\n<p dir=\"ltr\"><strong>\u5206\u5b50\u4f18\u5316 (molecule optimization)<\/strong><\/p>\n<ul>\n<li>\u5206\u5b50\u4f18\u5316\u5728\u836f\u7269\u53d1\u73b0\u4e2d\u8d77\u7740\u5173\u952e\u4f5c\u7528\uff0c\u901a\u8fc7\u7ec6\u5316\u836f\u7269\u5019\u9009\u8005\u7684\u5c5e\u6027\u6765\u63d0\u9ad8\u5176\u5b89\u5168\u6027\u3001\u6709\u6548\u6027\u548c\u836f\u4ee3\u52a8\u529b\u5b66\u7279\u6027\u3002\u6d89\u53ca\u5bf9\u5019\u9009\u5206\u5b50\u7ed3\u6784\u8fdb\u884c\u5c0f\u7684\u4fee\u6539\uff0c\u4ee5\u4f18\u5316\u836f\u7269\u6027\u8d28\uff0c\u5982\u6eb6\u89e3\u5ea6\u3001\u751f\u7269\u5229\u7528\u5ea6\u548c\u9776\u70b9\u4eb2\u548c\u529b\uff0c\u4ece\u800c\u63d0\u9ad8\u6cbb\u7597\u6f5c\u529b\u5e76\u589e\u52a0\u4e34\u5e8a\u7ec8\u70b9\u7684\u6210\u529f\u7387 \u3002<\/li>\n<\/ul>\n<p dir=\"ltr\"><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-d0e9f511e03086647e96405fb1b37255.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-d0e9f511e03086647e96405fb1b37255.png\"><\/a><\/p>\n<p dir=\"ltr\">\u56fe\u793a\uff1a\u751f\u6210\u4efb\u52a1\u3001\u751f\u6210\u7b56\u7565\u548c\u5206\u5b50\u8868\u5f81\u7684\u56fe\u793a\u3002<\/p>\n<p dir=\"ltr\"><strong>\u5206\u5b50\u751f\u6210\u6d41\u7a0b<\/strong><\/p>\n<p dir=\"ltr\">\u5206\u5b50\u751f\u6210\u662f\u4e00\u4e2a\u590d\u6742\u7684\u6d41\u7a0b\u5305\u62ec\u8bb8\u591a\u4e0d\u540c\u7684\u7ec4\u5408\u5355\u5143\uff0c\u6211\u4eec\u5728\u4e0b\u56fe\u4e2d\u5217\u51fa\u4e86\u4ee3\u8868\u6027\u7684\u5de5\u4f5c\uff0c\u5e76\u4e14\u4ecb\u7ecd\u6bcf\u4e00\u4e2a\u90e8\u5206\u7684\u4ee3\u8868\u6027\u5355\u5143\u3002<\/p>\n<p dir=\"ltr\"><strong>\u5206\u5b50\u8868\u793a\u00a0<\/strong><\/p>\n<p dir=\"ltr\">\u5728\u5f00\u53d1\u5206\u5b50\u751f\u6210\u7684\u795e\u7ecf\u67b6\u6784\u65f6\uff0c\u9996\u5148\u8981\u786e\u5b9a\u5206\u5b50\u7ed3\u6784\u7684\u673a\u5668\u53ef\u8bfb\u8f93\u5165\u548c\u8f93\u51fa\u8868\u793a\u3002\u8f93\u5165\u8868\u793a\u6709\u52a9\u4e8e\u5c06\u9002\u5f53\u7684\u5f52\u7eb3\u504f\u5dee\u6ce8\u5165\u6a21\u578b\uff0c\u800c\u8f93\u51fa\u8868\u793a\u5219\u786e\u5b9a\u4e86\u5206\u5b50\u7684\u4f18\u5316\u641c\u7d22\u7a7a\u95f4\u3002\u8868\u793a\u7c7b\u578b\u51b3\u5b9a\u4e86\u751f\u6210\u65b9\u6cd5\u7684\u9002\u7528\u6027\uff0c\u4f8b\u5982\uff0c\u79bb\u6563\u641c\u7d22\u7b97\u6cd5\u53ea\u80fd\u5e94\u7528\u4e8e\u56fe\u548c\u5b57\u7b26\u4e32\u7b49\u7ec4\u5408\u8868\u793a\u3002<\/p>\n<p dir=\"ltr\">\u867d\u7136\u5df2\u7ecf\u7814\u7a76\u4e86\u5404\u79cd\u8f93\u5165\u8868\u793a\uff0c\u4f46\u5bf9\u8868\u793a\u7c7b\u578b\u548c\u7f16\u7801\u5b83\u4eec\u7684\u795e\u7ecf\u67b6\u6784\u7684\u6743\u8861\u8fd8\u4e0d\u660e\u786e\u3002\u5206\u5b50\u4e4b\u95f4\u7684\u8868\u793a\u8f6c\u6362\u5e76\u4e0d\u4e00\u5b9a\u662f\u53cc\u5c04\u7684\uff0c\u4f8b\u5982\uff0c\u5bc6\u5ea6\u56fe\u548c\u6307\u7eb9\u65e0\u6cd5\u552f\u4e00\u8bc6\u522b\u5206\u5b50\uff0c\u9700\u8981\u8fdb\u4e00\u6b65\u7684\u6280\u672f\u6765\u89e3\u51b3\u8fd9\u4e00\u975e\u5e73\u51e1\u7684\u6620\u5c04\u95ee\u9898\u3002\u5e38\u89c1\u7684\u5206\u5b50\u8868\u793a\u5305\u62ec\u5b57\u7b26\u4e32\u3001\u4e8c\u7ef4\u62d3\u6251\u56fe\u548c\u4e09\u7ef4\u51e0\u4f55\u56fe \u3002<\/p>\n<ul>\n<li>\u57fa\u4e8e\u5b57\u7b26\u4e32\u7684\u5206\u5b50\u7ed3\u6784\uff1a\u901a\u5e38\u7f16\u7801\u4e3a\u5b57\u7b26\u4e32\uff0c\u5982\u7b80\u5316\u7684\u5206\u5b50\u8f93\u5165\u7ebf\u6761\u8f93\u5165\u7cfb\u7edf\uff08SMILES\uff09\u6216\u81ea\u5f15\u7528\u5d4c\u5165\u5b57\u7b26\u4e32\uff08SELFIES\uff09\u3002SMILES \u7528\u8bed\u6cd5\u89c4\u5219\u8868\u793a\u5206\u5b50\uff0c\u4f46\u5b57\u7b26\u4e32\u53ef\u80fd\u65e0\u6548\uff1bSELFIES \u901a\u8fc7\u4fee\u6539\u8fd9\u4e9b\u89c4\u5219\u786e\u5b9a\u4e86\u5206\u5b50\u7684\u6709\u6548\u6027\u3002\u5206\u5b50\u5b57\u7b26\u4e32\u901a\u5e38\u901a\u8fc7\u9012\u5f52\u7f51\u7edc\u548c Transformer \u6a21\u578b\u7f16\u7801\u4e3a\u5e8f\u5217\u6570\u636e \u3002<\/li>\n<li>\u57fa\u4e8e\u62d3\u6251\u548c\u51e0\u4f55\u56fe\u7684\u539f\u5b50\u548c\u952e\uff1a\u901a\u5e38\u5728\u62d3\u6251\u56fe\u4e2d\u8868\u793a\u4e3a\u8282\u70b9\u548c\u8fb9\u3002\u56fe\u795e\u7ecf\u7f51\u7edc\uff08GNNs\uff09\u5e38\u7528\u4e8e\u5efa\u6a21\u56fe\u7ed3\u6784\u5206\u5b50\u6570\u636e\uff0c\u57fa\u4e8e\u76f8\u90bb\u8282\u70b9\u66f4\u65b0\u8282\u70b9\u548c\u8fb9\u7279\u5f81\u3002\u5728\u4e09\u7ef4\u4fe1\u606f\u53ef\u7528\u4e14\u76f8\u5173\u65f6\uff0c\u51e0\u4f55 GNNs \u5e38\u7528\u4e8e\u6355\u6349\u4e09\u7ef4\u7a7a\u95f4\u4e2d\u7684\u5e94\u7528\u76f8\u5173\u5bf9\u79f0\u6027\uff0c\u5982\u5e73\u79fb\u548c\u65cb\u8f6c\u4e0d\u53d8\u6027\u6216\u7b49\u53d8\u6027 \u3002<\/li>\n<\/ul>\n<p dir=\"ltr\">\u8868\u793a\u7c92\u5ea6\u662f\u751f\u6210\u6a21\u578b\u8bbe\u8ba1\u4e2d\u7684\u53e6\u4e00\u4e2a\u8003\u8651\u56e0\u7d20\u3002\u901a\u5e38\uff0c\u65b9\u6cd5\u5229\u7528\u539f\u5b50\u6216\u5206\u5b50\u7247\u6bb5\u4f5c\u4e3a\u751f\u6210\u671f\u95f4\u7684\u57fa\u672c\u7ec4\u6210\u5355\u5143\u3002\u57fa\u4e8e\u7247\u6bb5\u7684\u8868\u793a\u5c06\u5206\u5b50\u7ed3\u6784\u7ec6\u5316\u4e3a\u5305\u542b\u539f\u5b50\u7ec4\u7684\u8f83\u5927\u5355\u5143\uff0c\u643a\u5e26\u5c42\u6b21\u4fe1\u606f\uff0c\u5982\u5b98\u80fd\u56e2\u6807\u8bc6\uff0c\u4ece\u800c\u4e0e\u4f20\u7edf\u7684\u57fa\u4e8e\u7247\u6bb5\u6216\u836f\u6548\u56e2\u836f\u7269\u8bbe\u8ba1\u65b9\u6cd5\u5bf9\u9f50 \u3002<\/p>\n<p dir=\"ltr\"><strong>\u751f\u6210\u65b9\u6cd5<\/strong><\/p>\n<p dir=\"ltr\">\u6df1\u5ea6\u751f\u6210\u6a21\u578b\u662f\u4e00\u7c7b\u4f30\u8ba1\u6570\u636e\u6982\u7387\u5206\u5e03\u5e76\u4ece\u5b66\u4e60\u5206\u5e03\u4e2d\u62bd\u6837\u7684\u65b9\u6cd5\uff08\u4e5f\u79f0\u4e3a\u5206\u5e03\u5b66\u4e60\uff09\u3002\u5176\u4e2d\u5305\u62ec\u53d8\u5206\u81ea\u7f16\u7801\u5668\uff0c\u751f\u6210\u5bf9\u6297\u7f51\u7edc\uff0c\u6b63\u5219\u5316\u6d41 (normalizing flows)\uff0c\u81ea\u56de\u5f52\u6a21\u578b\uff0c\u6269\u6563\u6a21\u578b\u3002\u8fd9\u4e9b\u751f\u6210\u65b9\u6cd5\u4e2d\u7684\u6bcf\u4e00\u79cd\u90fd\u6709\u5176\u9002\u7528\u7684\u60c5\u5883\u548c\u4f18\u7f3a\u70b9\uff0c\u5177\u4f53\u7684\u9009\u62e9\u53d6\u51b3\u4e8e\u6240\u9700\u4efb\u52a1\u548c\u6570\u636e\u7279\u5f81\u3002<\/p>\n<p dir=\"ltr\"><strong>\u751f\u6210\u7b56\u7565<\/strong><\/p>\n<p dir=\"ltr\">\u751f\u6210\u7b56\u7565\u6307\u6a21\u578b\u8f93\u51fa\u5206\u5b50\u7ed3\u6784\u7684\u65b9\u5f0f\uff0c\u4e00\u822c\u53ef\u4ee5\u5206\u4e3a\u4e00\u6b21\u6027\u751f\u6210\u3001\u987a\u5e8f\u751f\u6210\u6216\u8fed\u4ee3\u6539\u8fdb \u3002<\/p>\n<p dir=\"ltr\"><strong>\u4e00\u6b21\u6027\u751f\u6210\uff1a<\/strong>\u4e00\u6b21\u6027\u751f\u6210\u5728\u6a21\u578b\u7684\u5355\u6b21\u524d\u5411\u4f20\u9012\u4e2d\u751f\u6210\u5b8c\u6574\u7684\u5206\u5b50\u7ed3\u6784\u3002\u8fd9\u79cd\u65b9\u6cd5\u901a\u5e38\u96be\u4ee5\u751f\u6210\u5177\u6709\u9ad8\u7cbe\u5ea6\u7684\u771f\u5b9e\u548c\u5408\u7406\u7684\u5206\u5b50\u7ed3\u6784\u3002\u6b64\u5916\uff0c\u4e00\u6b21\u6027\u751f\u6210\u901a\u5e38\u4e0d\u80fd\u6ee1\u8db3\u663e\u5f0f\u7ea6\u675f\uff0c\u5982\u4ef7\u6001\u7ea6\u675f\uff0c\u8fd9\u5bf9\u4e8e\u786e\u4fdd\u751f\u6210\u7ed3\u6784\u7684\u51c6\u786e\u6027\u548c\u6709\u6548\u6027\u81f3\u5173\u91cd\u8981\u3002<\/p>\n<p dir=\"ltr\"><strong>\u987a\u5e8f\u751f\u6210\uff1a<\/strong>\u987a\u5e8f\u751f\u6210\u901a\u8fc7\u4e00\u7cfb\u5217\u6b65\u9aa4\u6784\u5efa\u5206\u5b50\u7ed3\u6784\uff0c\u901a\u5e38\u6309\u539f\u5b50\u6216\u7247\u6bb5\u8fdb\u884c\u3002\u987a\u5e8f\u751f\u6210\u4e2d\u5bb9\u6613\u6ce8\u5165\u4ef7\u6001\u7ea6\u675f\uff0c\u4ece\u800c\u63d0\u9ad8\u751f\u6210\u5206\u5b50\u7684\u8d28\u91cf\u3002\u7136\u800c\uff0c\u987a\u5e8f\u751f\u6210\u7684\u4e3b\u8981\u9650\u5236\u662f\u9700\u8981\u5728\u8bad\u7ec3\u671f\u95f4\u5b9a\u4e49\u751f\u6210\u8f68\u8ff9\u7684\u987a\u5e8f\uff0c\u5e76\u4e14\u63a8\u7406\u901f\u5ea6\u8f83\u6162\u3002<\/p>\n<p dir=\"ltr\"><strong>\u8fed\u4ee3\u6539\u8fdb\uff1a<\/strong>\u8fed\u4ee3\u6539\u8fdb\u901a\u8fc7\u9884\u6d4b\u4e00\u7cfb\u5217\u66f4\u65b0\u6765\u8c03\u6574\u9884\u6d4b\uff0c\u907f\u5f00\u4e00\u6b21\u6027\u751f\u6210\u65b9\u6cd5\u4e2d\u7684\u96be\u70b9\u3002\u4f8b\u5982\uff0cAlphaFold2 \u4e2d\u7684\u5faa\u73af\u7ed3\u6784\u6a21\u5757\u6210\u529f\u5730\u5c06\u9aa8\u67b6\u6846\u67b6\u7cbe\u7ec6\u5316\uff0c\u8fd9\u79cd\u65b9\u6cd5\u542f\u53d1\u4e86\u76f8\u5173\u7684\u5206\u5b50\u751f\u6210\u7b56\u7565\u3002\u6269\u6563\u6a21\u578b\u662f\u4e00\u4e2a\u5e38\u89c1\u6280\u672f\uff0c\u901a\u8fc7\u4e00\u7cfb\u5217\u964d\u566a\u6b65\u9aa4\u751f\u6210\u65b0\u6570\u636e\u3002\u76ee\u524d\uff0c\u6269\u6563\u6a21\u578b\u5df2\u5e94\u7528\u4e8e\u591a\u79cd\u5206\u5b50\u751f\u6210\u95ee\u9898\uff0c\u5305\u62ec\u6784\u8c61\u751f\u6210\u3001\u57fa\u4e8e\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\u548c\u8fde\u63a5\u5b50\u8bbe\u8ba1\u3002<\/p>\n<p dir=\"ltr\"><strong>\u4f18\u5316\u7b56\u7565<\/strong><\/p>\n<p dir=\"ltr\"><strong>\u7ec4\u5408\u4f18\u5316\uff1a<\/strong>\u5bf9\u4e8e\u5206\u5b50\uff08\u5982\u56fe\u6216\u5b57\u7b26\u4e32\uff09\u7684\u7ec4\u5408\u7f16\u7801\uff0c\u53ef\u4ee5\u76f4\u63a5\u5e94\u7528\u7ec4\u5408\u4f18\u5316\u9886\u57df\u7684\u6280\u672f \u3002<\/p>\n<p dir=\"ltr\"><strong>\u8fde\u7eed\u4f18\u5316\uff1a<\/strong>\u5206\u5b50\u53ef\u4ee5\u5728\u8fde\u7eed\u57df\u4e2d\u8868\u793a\u6216\u7f16\u7801\uff0c\u4f8b\u5982\u5728\u6b27\u51e0\u91cc\u5f97\u7a7a\u95f4\u4e2d\u7684\u70b9\u4e91\u548c\u51e0\u4f55\u56fe\uff0c\u6216\u5728\u8fde\u7eed\u6f5c\u5728\u7a7a\u95f4\u4e2d\u7f16\u7801\u79bb\u6563\u6570\u636e\u7684\u6df1\u5ea6\u751f\u6210\u6a21\u578b \u3002<\/p>\n<p><\/p>\n<p dir=\"ltr\"><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-8fb1a4f882bdb1306d5e29de6421723d.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-8fb1a4f882bdb1306d5e29de6421723d.png\"><\/a><\/p>\n<p dir=\"ltr\"><strong>\u751f\u6210\u6027\u673a\u5668\u5b66\u4e60\u6a21\u578b\u7684\u8bc4\u4f30<\/strong><\/p>\n<p dir=\"ltr\">\u8bc4\u4f30\u751f\u6210\u6a21\u578b\u9700\u8981\u8ba1\u7b97\u8bc4\u4ef7\u548c\u5b9e\u9a8c\u9a8c\u8bc1\u3002\u6807\u51c6\u6307\u6807\u5305\u62ec\u6709\u6548\u6027\u3001\u72ec\u7279\u6027\u3001\u65b0\u9896\u6027\u7b49\u3002\u8bc4\u4f30\u6a21\u578b\u65f6\u5e94\u7efc\u5408\u8003\u8651\u591a\u4e2a\u6307\u6807\uff0c\u4ee5\u5168\u9762\u8bc4\u4f30\u751f\u6210\u6027\u80fd\u3002<\/p>\n<p dir=\"ltr\"><strong>\u5b9e\u9a8c\u9a8c\u8bc1<\/strong><\/p>\n<p dir=\"ltr\">\u751f\u6210\u7684\u5206\u5b50\u5fc5\u987b\u901a\u8fc7\u6e7f\u6cd5\u5b9e\u9a8c\u6765\u8fdb\u884c\u660e\u786e\u7684\u9a8c\u8bc1\uff0c\u8fd9\u4e0e\u73b0\u6709\u7814\u7a76\u4e3b\u8981\u5173\u6ce8\u8ba1\u7b97\u8d21\u732e\u5f62\u6210\u9c9c\u660e\u5bf9\u6bd4\u3002\u867d\u7136\u751f\u6210\u6a21\u578b\u5e76\u975e\u6ca1\u6709\u5f31\u70b9\uff0c\u4f46\u9884\u6d4b\u4e0e\u5b9e\u9a8c\u4e4b\u95f4\u7684\u8131\u8282\u4e5f\u5f52\u56e0\u4e8e\u8fdb\u884c\u6b64\u7c7b\u9a8c\u8bc1\u6240\u9700\u7684\u4e13\u4e1a\u77e5\u8bc6\u3001\u6602\u8d35\u7684\u8d39\u7528\u3001\u4ee5\u53ca\u6f2b\u957f\u7684\u6d4b\u8bd5\u5468\u671f\u3002<\/p>\n<p><\/p>\n<p dir=\"ltr\"><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-c864a43ac155944d395b77ef26cb7bd5.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-c864a43ac155944d395b77ef26cb7bd5.png\"><\/a><\/p>\n<p dir=\"ltr\"><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-9139ada3daa7527aa56bef0c33ecf042.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/06\/frc-9139ada3daa7527aa56bef0c33ecf042.png\"><\/a><\/p>\n<p dir=\"ltr\"><strong>\u751f\u6210\u6a21\u578b\u89c4\u5f8b<\/strong><\/p>\n<p dir=\"ltr\">\u5927\u591a\u6570\u62a5\u544a\u5b9e\u9a8c\u9a8c\u8bc1\u7684\u7814\u7a76\u4f7f\u7528 RNN \u548c\/\u6216 VAE\uff0c\u5e76\u4ee5 SMILES \u4f5c\u4e3a\u64cd\u4f5c\u5bf9\u8c61\u3002\u6211\u4eec\u603b\u7ed3\u4e86\u56db\u4e2a\u4e3b\u8981\u89c2\u5bdf\u70b9\uff1a<\/p>\n<ol>\n<li>SMILES \u867d\u7136\u6355\u6349\u5230\u7684 3D \u4fe1\u606f\u6709\u9650\uff0c\u4f46\u4f5c\u4e3a\u4e00\u79cd\u9ad8\u6548\u7684\u8868\u793a\u65b9\u5f0f\uff0c\u9002\u7528\u4e8e\u5206\u5e03\u5b66\u4e60\u548c\u5c0f\u6570\u636e\u96c6\u7684\u5fae\u8c03\u3002<\/li>\n<li>\u8bb8\u591a\u5b9e\u9a8c\u9a8c\u8bc1\u7684\u7814\u7a76\u76ee\u6807\u662f\u6fc0\u9176\uff0c\u8fd9\u662f\u00a0ChEMBL \u7b49\u6d41\u884c\u5f00\u6e90\u6570\u636e\u96c6\u4e2d\u7684\u5e38\u89c1\u9776\u70b9\u3002<\/li>\n<li>\u7edd\u5927\u591a\u6570\u76ee\u6807\u5bfc\u5411\u7684\u65b9\u6cd5\u4f7f\u7528\u5f3a\u5316\u5b66\u4e60\uff08\u5355\u72ec\u6216\u4f5c\u4e3a\u7ec4\u4ef6\uff09\u4f5c\u4e3a\u4f18\u5316\u7b97\u6cd5\uff0c\u5305\u62ec\u57fa\u4e8e\u914d\u4f53\u548c\u57fa\u4e8e\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\u3002<\/li>\n<li>AlphaFold \u9884\u6d4b\u7684\u7ed3\u6784\u53ef\u4ee5\u6210\u529f\u7528\u4e8e\u751f\u6210\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\u3002<\/li>\n<\/ol>\n<p dir=\"ltr\"><strong>\u672a\u6765\u65b9\u5411<\/strong><\/p>\n<p dir=\"ltr\">\u5c3d\u7ba1\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u4e3a\u5c0f\u5206\u5b50\u836f\u7269\u53d1\u73b0\u5e26\u6765\u4e86\u66d9\u5149\uff0c\u4f46\u662f\u8fd8\u6709\u66f4\u591a\u7684\u6311\u6218\u4e0e\u673a\u9047\u9700\u8981\u9762\u5bf9\u3002<\/p>\n<p 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