{"id":38259,"date":"2025-02-12T22:01:16","date_gmt":"2025-02-12T14:01:16","guid":{"rendered":"https:\/\/17aitech.com\/?p=38259"},"modified":"2025-02-12T22:01:16","modified_gmt":"2025-02-12T14:01:16","slug":"nature%e5%ad%90%e5%88%8a%e6%96%b0%e7%99%bb%ef%bc%8c%e5%a6%82%e4%bd%95%e6%a3%80%e6%b5%8b%e5%b0%8f%e5%88%86%e5%ad%90%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e4%b8%ad%e7%9a%84%e8%a6%86%e7%9b%96%e7%8e%87","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=38259","title":{"rendered":"Nature\u5b50\u520a\u65b0\u767b\uff0c\u5982\u4f55\u68c0\u6d4b\u5c0f\u5206\u5b50\u673a\u5668\u5b66\u4e60\u4e2d\u7684\u8986\u76d6\u7387\u504f\u5dee"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2025-02-12-10\" target=\"_blank\">Nature\u5b50\u520a\u65b0\u767b\uff0c\u5982\u4f55\u68c0\u6d4b\u5c0f\u5206\u5b50\u673a\u5668\u5b66\u4e60\u4e2d\u7684\u8986\u76d6\u7387\u504f\u5dee<\/a><\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-c73d4e32fc99354edbff281f8ca590fd.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-c73d4e32fc99354edbff281f8ca590fd.png\"><\/a><\/p>\n<p>\u7f16\u8f91\u4e28&amp;<\/p>\n<p>\u5c0f\u5206\u5b50<mark data-id=\"1a0e9c5e-6502-4cd7-8683-6b5ca6c48be2\" data-type=\"tech_methods\">\u673a\u5668\u5b66\u4e60<\/mark>\u65e8\u5728\u4ece\u5206\u5b50\u7ed3\u6784\u4e2d\u9884\u6d4b\u5316\u5b66\u6216\u751f\u7269\u7279\u6027\uff0c\u5176\u5e94\u7528\u5305\u62ec\u6bd2\u6027\u9884\u6d4b\u3001\u914d\u4f53\u7ed3\u5408\u548c\u836f\u4ee3\u52a8\u529b\u5b66\u7b49\u3002<\/p>\n<p>\u6700\u8fd1\u7684\u4e00\u4e2a\u8d8b\u52bf\u662f\u5f00\u53d1\u907f\u514d\u663e\u5f0f\u9886\u57df\u77e5\u8bc6\u7684\u7aef\u5230\u7aef\u6a21\u578b\u3002\u8fd9\u4e9b\u6a21\u578b\u5047\u8bbe\u8bad\u7ec3\u548c\u8bc4\u4f30\u6570\u636e\u4e2d\u6ca1\u6709\u8986\u76d6\u7387\u504f\u5dee\uff0c\u8fd9\u610f\u5473\u7740\u6570\u636e\u4ee3\u8868\u4e86\u771f\u5b9e\u5206\u5e03\u3002<\/p>\n<p>\u6765\u81ea\u5fb7\u56fd\u7684\u4e00\u652f\u8054\u5408\u7814\u7a76\u56e2\u961f\u63a2\u7d22\u4e86\u5927\u89c4\u6a21\u6570\u636e\u96c6\u5bf9\u5df2\u77e5\u751f\u7269\u5206\u5b50\u7ed3\u6784\u7a7a\u95f4\u7684\u8986\u76d6\u7a0b\u5ea6\uff0c\u5e76\u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8e\u6c42\u89e3\u6700\u5927\u516c\u5171\u8fb9\u5b50\u56fe\uff08MCES\uff09\u95ee\u9898\u7684\u8ddd\u79bb\u5ea6\u91cf\uff0c\u8be5\u95ee\u9898\u4e0e\u5316\u5b66\u76f8\u4f3c\u6027\u975e\u5e38\u543b\u5408\u3002<\/p>\n<p>\u4ed6\u4eec\u7684\u7814\u7a76\u7ed3\u679c\u4ee5\u300c<em>Coverage bias in small molecule machine learning<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2025 \u5e74 1 \u6708 9 \u65e5\u520a\u767b\u4e8e\u300a<em>Nature Communications<\/em>\u300b\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-10dc3ecc65b77186014e1c3812cb7bef.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-10dc3ecc65b77186014e1c3812cb7bef.png\"><\/a><\/p>\n<p>\u7814\u7a76\u7ed3\u679c\u8868\u660e\uff0c\u8bb8\u591a\u5e7f\u6cdb\u4f7f\u7528\u7684\u6570\u636e\u96c6\u7f3a\u4e4f\u751f\u7269\u5206\u5b50\u7ed3\u6784\u7684\u7edf\u4e00\u8986\u76d6\uff0c\u8fd9\u9650\u5236\u4e86\u5728\u5176\u4e0a\u8bad\u7ec3\u7684\u6a21\u578b\u7684\u9884\u6d4b\u80fd\u529b\u3002\u4e3a\u6b64\uff0c\u4ed6\u4eec\u63d0\u51fa\u4e86\u4e24\u79cd\u989d\u5916\u7684\u65b9\u6cd5\u6765\u8bc4\u4f30\u8bad\u7ec3\u6570\u636e\u96c6\u662f\u5426\u4e0e\u5df2\u77e5\u7684\u5206\u5b50\u5206\u5e03\u4e0d\u540c\uff0c\u4ece\u800c\u53ef\u80fd\u6307\u5bfc\u672a\u6765\u7684\u6570\u636e\u96c6\u521b\u5efa\u4ee5\u63d0\u9ad8\u6a21\u578b\u6027\u80fd\u3002<\/p>\n<p><strong>\u6570\u636e\u96c6\u7684\u4ecb\u7ecd<\/strong><\/p>\n<p>\u51e0\u5341\u5e74\u6765\uff0c<mark data-id=\"1a0e9c5e-6502-4cd7-8683-6b5ca6c48be2\" data-type=\"tech_methods\">\u673a\u5668\u5b66\u4e60<\/mark>\u5df2\u6210\u529f\u5e94\u7528\u4e8e\u751f\u7269\u5316\u5b66\u548c\u5316\u5b66\u9886\u57df\u3002\u6700\u8fd1\u7684\u8d8b\u52bf\u662f\u5f00\u53d1\u7aef\u5230\u7aef\u6a21\u578b\uff0c\u907f\u514d\u901a\u8fc7\u5f52\u7eb3\u504f\u5dee\u663e\u5f0f\u6574\u5408\u9886\u57df\u77e5\u8bc6\u3002\u4e0d\u5e94\u5728\u5176\u9002\u7528\u8303\u56f4\u4e4b\u5916\u4f7f\u7528\u6a21\u578b\u8fd9\u4e00\u4e8b\u5b9e\u5728\u5316\u5b66\u8ba1\u91cf\u5b66\u754c\u5df2\u7ecf\u5e7f\u4e3a\u4eba\u77e5\u3002\u5728\u7a7a\u95f4\u504f\u5dee\u4e2d\uff0c\u4eba\u4eec\u4f7f\u7528\u6765\u81ea\u67d0\u4e2a\u5730\u7406\u4f4d\u7f6e\u7684\u6d4b\u8bd5\u6570\u636e\uff0c\u4f46\u4e5f\u5bf9\u6a21\u578b\u5728\u5176\u4ed6\u4f4d\u7f6e\u7684\u6027\u80fd\u505a\u51fa\u58f0\u660e\u3002<\/p>\n<p>\u800c\u5728\u8bad\u7ec3\u7528\u4e8e\u9884\u6d4b\u5206\u5b50\u7279\u6027\u7684\u5927\u89c4\u6a21\u7aef\u5230\u7aef\u6a21\u578b\u65f6\uff0c\u8fd9\u4e2a\u95ee\u9898\u901a\u5e38\u4f1a\u88ab\u5ffd\u7565\u3002\u76ee\u524d\uff0c\u6570\u636e\u96c6\u5185\u7684\u6cdb\u5316\u95ee\u9898\u5df2\u5f97\u5230\u5e7f\u6cdb\u7814\u7a76\u3002\u5bf9\u4e8e\u5c0f\u5206\u5b50\uff0c\u5e7f\u6cdb\u4f7f\u7528\u7684\u652f\u67b6\u5206\u5272\u53ef\u786e\u4fdd\u5bf9\u8bad\u7ec3\u6570\u636e\u4e2d\u672a\u770b\u5230\u7684\u652f\u67b6\u8fdb\u884c\u8bc4\u4f30\u3002\u867d\u7136\u8fd9\u4e48\u505a\u5e76\u4e0d\u80fd\u89e3\u91ca\u5206\u5b50\u6027\u8d28\u5206\u5e03\u7684\u5dee\u5f02\u3002<\/p>\n<p>\u8981\u8003\u8651\u5c0f\u5206\u5b50\u7684\u8bad\u7ec3\u6570\u636e\u5206\u5e03\uff0c\u9700\u8981\u67d0\u79cd\u65b9\u6cd5\u6765\u4f30\u8ba1\u5206\u5b50\u7ed3\u6784\u4e4b\u95f4\u7684\u76f8\u4f3c\u6027\u6216\u5dee\u5f02\u6027\u3002\u867d\u7136\u53ef\u4ee5\u91c7\u7528\u5206\u5b50\u6307\u7eb9\u4ee5\u5feb\u901f\u5904\u7406\u5927\u578b\u6570\u636e\u96c6\uff0c\u4f46\u662f\u57fa\u4e8e\u5206\u5b50\u6307\u7eb9\u7684\u6d4b\u91cf\u4f1a\u8868\u73b0\u51fa\u4e0d\u826f\u7279\u5f81\u3002\u800c\u57fa\u4e8e\u6700\u5927\u516c\u5171\u5b50\u56fe\u7684\u65b9\u6cd5\u867d\u7136\u53ef\u4ee5\u66f4\u597d\u7684\u6355\u6349\u7ed3\u6784\u6027\u76f8\u4f3c\u7684\u5316\u5b66\u76f4\u89c9\uff0c\u4f46\u662f\u8ba1\u7b97\u8fc7\u7a0b\u8fc7\u4e8e\u9ebb\u70e6\u3002<\/p>\n<p>\u56e2\u961f\u5c55\u793a\u4e86\u5982\u4f55\u68c0\u67e5\u5206\u5b50\u7ed3\u6784\u6570\u636e\u96c6\u662f\u5426\u8986\u76d6\u4e86\u751f\u7269\u5b66\u611f\u5174\u8da3\u7684\u5c0f\u5206\u5b50\u7ed3\u6784\u3002\u81ea\u7136\u4ea7\u7269\u76f8\u4f3c\u6027\u7684\u5ea6\u91cf\u53ef\u4ee5\u5f88\u597d\u5730\u6307\u793a\u6570\u636e\u96c6\u4e2d\u5206\u5b50\u7ed3\u6784\u7684\u5206\u5e03\u662f\u5426\u4e0e\u751f\u7269\u5206\u5b50\u7ed3\u6784\u7684\u5206\u5e03\u6709\u5f88\u5927\u5dee\u5f02\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-f23d46f4aa3f0518af9e11588f6a5fcd.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-f23d46f4aa3f0518af9e11588f6a5fcd.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1a\u751f\u7269\u5206\u5b50\u7ed3\u6784\u7684\u521d\u59cb\u56fe\u8c31\u3002\uff08\u56fe\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u4eba\u7c7b\u76ee\u524d\u5c1a\u672a\u771f\u6b63\u4e86\u89e3\u5177\u6709\u751f\u7269\u5b66\u610f\u4e49\u7684\u5c0f\u5206\u5b50\u5b87\u5b99\uff0c\u56e2\u961f\u63d0\u51fa\u4e86\u8fd9\u70b9\uff0c\u56e0\u4e3a\u4eba\u7c7b\u8fd8\u6709\u672a\u66fe\u53d1\u73b0\u7684\u5c0f\u5206\u5b50\u3002\u867d\u7136\u76ee\u524d\u4f5c\u4e3a\u4ee3\u7406\u7684\u751f\u7269\u5206\u5b50\u7ed3\u6784\u5e93\u8fd8\u4e0d\u591f\u5b8c\u6574\uff0c\u4f46\u662f\u5bf9\u9002\u7528\u57df\u7684\u9650\u5236\u5df2\u7ecf\u663e\u73b0\u51fa\u6765\u3002<\/p>\n<p>\u5bf9\u4e8e\u7ed9\u5b9a\u7684\u4e00\u5bf9\u5206\u5b50\u7ed3\u6784\uff0c\u56e2\u961f\u91c7\u7528\u6700\u5927\u516c\u5171\u8fb9\u5b50\u56fe\u8ba1\u7b97\u4e86\u8ddd\u79bb\u3002\u9664\u6b64\u4e4b\u5916\uff0c\u4ed6\u4eec\u8fd8\u4f30\u8ba1\u4e86\u6240\u6709\u8ddd\u79bb\u7684\u4e0b\u9650\u4ee5\u52a0\u5feb\u8ba1\u7b97\u901f\u5ea6\u3002\u5747\u5300\u6d41\u5f62\u8fd1\u4f3c\u548c\u6295\u5f71\uff08UMAP\uff09\u5728\u4ed6\u4eec\u7ed8\u5236\u53ef\u89c6\u5316\u751f\u7269\u5206\u5b50\u7ed3\u6784\u7684\u4e16\u754c\u7684\u4e8c\u7ef4\u56fe\u91cc\u88ab\u4f7f\u7528\u3002<\/p>\n<p>\u4e3a\u4e86\u907f\u514d\u8fd0\u884c\u65f6\u95f4\u7684\u589e\u52a0\u548c\u6742\u4e71\u7684\u7ed8\u56fe\uff0c\u7814\u7a76\u56e2\u961f\u5bf9 20,000 \u4e2a\u751f\u7269\u5206\u5b50\u7ed3\u6784\u8fdb\u884c\u4e86\u7edf\u4e00\u4e8c\u6b21\u62bd\u6837\u3002\u4ed6\u4eec\u89c2\u5bdf\u5230\uff0c\u5b50\u91c7\u6837\u786e\u5b9e\u53ef\u80fd\u4f1a\u6539\u53d8 UMAP \u5d4c\u5165\u7684\u4e00\u822c\u5e03\u5c40\uff0c\u4f46\u4e00\u822c\u5e03\u5c40\u901a\u5e38\u51fa\u5947\u5730\u76f8\u4f3c\u3002<\/p>\n<p>\u67d0\u4e9b\u5206\u5b50\u7ed3\u6784\u548c\u5316\u5408\u7269\u7c7b\u522b\uff0c\u7279\u522b\u662f\u67d0\u4e9b\u8102\u8d28\u7c7b\u522b\uff0c\u4f1a\u5bfc\u81f4 UMAP \u5d4c\u5165\u4e2d\u51fa\u73b0\u5f02\u5e38\u503c\u7c07\u3002\u56e2\u961f\u8868\u793a\u5fc5\u987b\u8981\u9ad8\u5ea6\u8c28\u614e\u5730\u4ece 2 \u7ef4 UMAP \u5d4c\u5165\u4e2d\u63a8\u65ad\u6570\u636e\u7684\u7ed3\u6784\u3002<\/p>\n<p>\u5728\u516c\u5171\u6570\u636e\u96c6\u4e2d\uff0c\u56e2\u961f\u89c2\u5bdf\u5230\uff0c\u53ef\u7528\u7684\u5206\u5b50\u7ed3\u6784\u5b50\u96c6\u901a\u5e38\u8fdc\u975e\u7edf\u4e00\u3002\u4ed6\u4eec\u8ba4\u4e3a\uff0c\u5927\u591a\u6570\u516c\u5171\u6570\u636e\u96c6\u4e5f\u4e0d\u5177\u6709\u4ee3\u8868\u6027\uff0c\u8fd9\u610f\u5473\u7740\u6570\u636e\u96c6\u4e2d\u5b8c\u5168\u7f3a\u5c11\u5927\u9762\u79ef\u7684\u751f\u7269\u5206\u5b50\u7ed3\u6784\u3002\u5b9e\u9645\u4e0a\uff0c\u4e00\u4e9b\u6570\u636e\u96c6\u96c6\u4e2d\u5728\u56fe\u4e2d\u7684\u4e00\u4e2a\u6216\u51e0\u4e2a\u533a\u57df\u3002<\/p>\n<p><strong>\u5bf9\u5b9e\u4f8b\u8fdb\u884c\u9a8c\u8bc1<\/strong><\/p>\n<p>\u56e2\u961f\u8003\u8651\u4e86 10 \u4e2a\u7ecf\u5e38\u7528\u4e8e\u8bad\u7ec3<mark data-id=\"1a0e9c5e-6502-4cd7-8683-6b5ca6c48be2\" 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