{"id":32314,"date":"2022-02-07T22:36:26","date_gmt":"2022-02-07T14:36:26","guid":{"rendered":"https:\/\/swarma.org\/?p=32314"},"modified":"2022-02-07T22:36:26","modified_gmt":"2022-02-07T14:36:26","slug":"%e8%bd%ac%e6%8d%a2%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%ef%bc%9a%e9%9d%a2%e5%90%91%e5%a4%9a%e5%ad%a6%e7%a7%91%e9%97%ae%e9%a2%98%ef%bc%8c%e6%9e%84%e5%bb%ba%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e6%96%b0","status":"publish","type":"post","link":"https:\/\/swarma.org\/?p=32314","title":{"rendered":"\u8f6c\u6362\u673a\u5668\u5b66\u4e60\uff1a\u9762\u5411\u591a\u5b66\u79d1\u95ee\u9898\uff0c\u6784\u5efa\u673a\u5668\u5b66\u4e60\u65b0\u751f\u6001"},"content":{"rendered":"
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\u7814\u7a76\u9886\u57df\uff1a<\/strong><\/strong><\/span><\/strong><\/span><\/strong><\/span><\/strong>\u673a\u5668\u5b66\u4e60\uff0c\u8fc1\u79fb\u5b66\u4e60\uff0c\u591a\u4efb\u52a1\u5b66\u4e60<\/strong><\/strong><\/span><\/strong><\/span><\/strong><\/span><\/strong><\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n

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Ivan Olier<\/span> <\/span>| \u4f5c\u8005<\/strong><\/span><\/p>\n

\u90ed\u745e\u4e1c<\/span> <\/span>| \u8bd1\u8005<\/strong><\/span><\/strong><\/span><\/p>\n

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Transformational machine learning: Learning how to learn from many related scientific problems<\/span><\/p>\n

\u8bba\u6587\u94fe\u63a5\uff1a<\/span><\/p>\n

https:\/\/www.pnas.org\/content\/118\/49\/e2108013118<\/span><\/p>\n<\/section>\n<\/section>\n<\/blockquote>\n

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2. \u8f6c\u6362\u673a\u5668\u5b66\u4e60\u4e0e\u5176\u4ed6\u65b9\u6cd5\u7684\u5bf9\u6bd4<\/strong><\/strong><\/p>\n<\/section>\n

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\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u8fd8\u4e0e\u8fc1\u79fb\u5b66\u4e60<\/strong>[13]\u6709\u5bc6\u5207\u7684\u5173\u8054\u3002\u8fc1\u79fb\u5b66\u4e60\u5c06\u4fe1\u606f\u4ece\u7279\u5b9a\u6765\u6e90\u7684\u95ee\u9898\u8f6c\u79fb\u4e3a\u7279\u5b9a\u76ee\u6807\u7684\u95ee\u9898\u3002\u8fc1\u79fb\u5b66\u4e60\u7684\u601d\u60f3\u662f\u4ece\u4e00\u4e2a\u6216\u591a\u4e2a\u6e90\u9886\u57df\u63d0\u53d6\u77e5\u8bc6\uff0c\u5e76\u5728\u6570\u636e\u7a00\u7f3a\u7684\u76ee\u6807\u9886\u57df\u590d\u7528\u8fd9\u4e9b\u77e5\u8bc6\uff0c\u4ece\u800c\u5728\u76ee\u6807\u9886\u57df\u5efa\u7acb\u6027\u80fd\u66f4\u597d\u7684\u5b66\u4e60\u6a21\u578b\u3002\u4f46\u662f\u8fc1\u79fb\u5b66\u4e60\u901a\u5e38\u4e0d\u540c\u4e8e\u8f6c\u6362\u673a\u5668\u5b66\u4e60\uff0c\u56e0\u4e3a\u8fc1\u79fb\u5b66\u4e60\u53ea\u9488\u5bf9\u4e00\u4e2a\u6e90\u4efb\u52a1\uff0c\u800c\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u9700\u8981\u5e94\u5bf9\u591a\u6e90\u4efb\u52a1\u3002\u8fc1\u79fb\u5b66\u4e60\u5df2\u6210\u529f\u5e94\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1\uff0c\u51e0\u4e2a\u524d\u77bb\u6027\u7684\u5e94\u7528\u8bc1\u660e\u4e86\u5176\u6709\u6548\u6027[15]\u3002<\/span><\/section>\n

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\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u4e0e\u53e0\u52a0\u5b66\u4e60<\/strong>[16,17]\u4e5f\u975e\u5e38\u76f8\u4f3c\uff0c\u540e\u8005\u662f\u4e00\u79cd\u96c6\u6210\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u3002\u53e0\u52a0\u5b66\u4e60\u7ed3\u5408\u591a\u79cd\u7b97\u6cd5\uff0c\u4ee5\u83b7\u5f97\u6bd4\u5355\u72ec\u4f7f\u7528\u4efb\u4f55\u4e00\u79cd\u7b97\u6cd5\u66f4\u597d\u7684\u9884\u6d4b\u6027\u80fd\u3002\u5728\u53e0\u52a0\u591a\u4e2a\u57fa\u51c6\u6a21\u578b\u65f6\uff0c\u9996\u5148\u8bad\u7ec3\u57fa\u51c6\u6a21\u578b\uff0c\u7136\u540e\u4f7f\u7528\u57fa\u51c6\u6a21\u578b\u7684\u8f93\u51fa\u8bad\u7ec3\u5143\u6a21\u578b\u3002\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u548c\u53e0\u52a0\u5b66\u4e60\u7684\u4e3b\u8981\u533a\u522b\u5728\u4e8e\uff0c\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7684\u8bad\u7ec3\u662f\u5728\u4e00\u5927\u7ec4\u76f8\u5173\u4efb\u52a1\u4e0a\u8fdb\u884c\uff0c\u6bcf\u4e2a\u4efb\u52a1\u5bf9\u5e94\u7684\u8bad\u7ec3\u96c6\u53ef\u80fd\u4e0d\u540c\u3002\u800c\u5728\u53e0\u52a0\u5b66\u4e60\u4e2d\uff0c\u4e0d\u540c\u7684\u57fa\u51c6\u6a21\u578b\u901a\u5e38\u9488\u5bf9\u540c\u4e00\u4e2a\u4efb\u52a1\u8fdb\u884c\u8bad\u7ec3\u3002<\/span><\/section>\n

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3. \u8f6c\u6362\u673a\u5668\u5b66\u4e60\u53ef\u6539\u8fdb\u539f\u6709\u7b97\u6cd5<\/strong><\/strong><\/p>\n<\/section>\n

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\u51e0\u4e4e\u6240\u6709\u7684\u7edf\u8ba1\u65b9\u6cd5\u548c\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u90fd\u88ab\u5e94\u7528\u4e8e QSAR \u95ee\u9898[23] \uff0c\u4f46\u662f\u4ecd\u672a\u53d1\u73b0\u4e00\u79cd\u6700\u597d\u7684\u65b9\u6cd5[24,25]\u3002QSAR\u975e\u5e38\u9002\u5408\u5e94\u7528\u8f6c\u6362\u673a\u5668\u5b66\u4e60\uff0c\u56e0\u4e3a\u836f\u7269\u5206\u5b50\u8868\u5f81\u53ef\u4ee5\u901a\u8fc7\u76f8\u5173\u7684\u9776\u86cb\u767d\u800c\u76f8\u4e92\u5173\u8054<\/strong>\u3002\u4f8b\u5982\uff0c\u5728\u5c0f\u9f20\u548c\u4eba\u7c7b\u4e2d\u6291\u5236\u4e8c\u6c22\u53f6\u9178\u8fd8\u539f\u9176<\/span>\uff08DHFR \uff09<\/span>\u7684\u95ee\u9898\u662f\u76f8\u4f3c\u7684\uff0c\u56e0\u4e3a\u4e24\u8005\u6709\u76f8\u4f3c\u7684\u914d\u4f53\u7ed3\u5408\u4f4d\u70b9[\u6d3b\u6027\u4e2d\u5fc3][26]\uff0c\u800c\u4e14\u5b83\u4eec\u6d89\u53ca\u7684\u5206\u5b50\u76f8\u540c\u6216\u76f8\u5173[26 -28]\u3002\u4e3a\u4e86\u8bc4\u4ef7\u7528\u4e8e QSAR \u5b66\u4e60\u7684\u8f6c\u6362\u673a\u5668\u5b66\u4e60\uff0c\u6211\u4eec\u4f7f\u7528\u4e862219\u4e2a QSAR \u95ee\u9898[24,25]\u3002QSAR \u57fa\u51c6<\/span>\uff08\u5185\u751f\uff09<\/span>\u8868\u5f81\u662f1024\u4f4d\u7684\u5206\u5b50\u6307\u7eb9\u8868\u5f81\uff0c\u8fd9\u5df2\u7ecf\u88ab\u8bc1\u660e\u662f\u6709\u6548\u7684[25]\u3002\u5bf9\u4e8e\u6bcf\u79cd\u57fa\u51c6\u673a\u5668\u5b66\u4e60\u7b97\u6cd5<\/span>\uff08RF\uff0cSVM\uff0ck-NN \u548c NN\uff09<\/span>\uff0c\u6211\u4eec\u4f7f\u7528\u5148\u524d\u8bad\u7ec3\u7684\u6a21\u578b\u6240\u9884\u6d4b\u7684\u5316\u5408\u7269\u6d3b\u6027\uff0c\u83b7\u5f97\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7684\u5916\u751f\u7279\u5f81\u3002\u7136\u540e\u4f7f\u7528\u57fa\u51c6\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u8bad\u7ec3 QSAR \u6a21\u578b\u3002\u5728\u6240\u6709\u65b9\u6cd5\u4e2d\uff0c\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u6548\u679c\u5747\u4f18\u4e8e\u57fa\u51c6\u7b97\u6cd5\u3002\u6709\u5173\u7ed3\u679c\u89c1\u88681\u3002\u6211\u4eec\u53d1\u73b0\u603b\u4f53\u7ed3\u679c\u6700\u597d\u7684\u662f\u53e0\u52a0\u4e86\u68af\u5ea6\u63d0\u5347\u673a\u7684\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff0c\u5176\u7ed3\u679c\u76f8\u8f83\u4e8e\u57fa\u51c6\u68af\u5ea6\u63d0\u5347\u673a\u63d0\u5347\u4e867%\uff0c\u5176\u6b21\u662f\u53e0\u52a0\u4e86\u795e\u7ecf\u7f51\u7edc\u7684\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u6a21\u578b\u3002\u503c\u5f97\u6ce8\u610f\u7684\u662f\uff0c\u8be5\u6570\u636e\u96c6\u5df2\u88ab\u5e7f\u6cdb\u7814\u7a76[18\u79cd\u5b66\u4e60\u65b9\u6cd5\u548c6\u79cd\u5206\u5b50\u8868\u5f81[25]] \uff0c\u5e76\u4e14\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u663e\u8457\u4f18\u4e8e\u4e4b\u524d\u7684\u6700\u4f73\u7ed3\u679c\u3002<\/span><\/section>\n

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\u5bf9\u4e8e\u7b2c\u4e8c\u4e2a\u95ee\u9898\u9886\u57df\uff0c\u6211\u4eec\u4f7f\u7528\u4e86\u57fa\u4e8e\u96c6\u6210\u7f51\u7edc\u7684\u7ec6\u80de\u7279\u5f81\u6570\u636e\u5e93<\/span>\uff08LINCS\uff09<\/span>[29] \uff0c\u5b83\u63cf\u8ff0\u4e86\u5728118050\u4e2a\u5b9e\u9a8c\u6761\u4ef6\u4e0b\u6d4b\u91cf\u7684978\u4e2a\u6807\u5fd7\u6027\u4eba\u7c7b\u57fa\u56e0\u7684\u8868\u8fbe\u6c34\u5e73\u3002\u6211\u4eec\u5c06\u673a\u5668\u5b66\u4e60\u4efb\u52a1\u770b\u4f5c\u662f\u5728\u7ed9\u5b9a\u5b9e\u9a8c\u6761\u4ef6<\/span>\uff08\u7ec6\u80de\u7c7b\u578b\u3001\u836f\u7269\u548c\u5242\u91cf\uff09<\/span>\u4e0b\uff0c\u4e3a\u6bcf\u4e2a\u57fa\u56e0\u5efa\u7acb\u4e00\u4e2a\u80fd\u591f\u9884\u6d4b\u5176\u8868\u8fbe\u6c34\u5e73\u7684\u6a21\u578b\u3002\u57fa\u56e0\u8868\u8fbe\u9884\u6d4b\u95ee\u9898\u4e5f\u9002\u5408\u8f6c\u6362\u673a\u5668\u5b66\u4e60\uff0c\u56e0\u4e3a\u5b58\u5728\u57fa\u56e0\u95f4\u5173\u7cfb<\/strong><\/span>\uff08\u540c\u6e90\u6027\u3001\u5171\u540c\u4fe1\u53f7\u901a\u8def\u7b49\uff09<\/span>\u548c\u5b9e\u9a8c\u6761\u4ef6\u95f4\u5173\u7cfb<\/strong><\/span>\uff08\u836f\u7269\u76f8\u4f3c\u6027\u7b49\uff09<\/span>\uff0c\u53ef\u7528\u4e8e\u63d0\u9ad8\u9884\u6d4b\u6027\u80fd\u3002\u4f7f\u7528\u4e0e QSAR \u95ee\u9898\u76f8\u540c\u7684\u65b9\u6cd5\uff0c\u6211\u4eec\u4f7f\u7528\u968f\u673a\u68ee\u6797\u3001\u652f\u6301\u5411\u91cf\u673a\u3001k-\u6700\u8fd1\u90bb\u548c\u795e\u7ecf\u7f51\u7edc\u8fdb\u884c\u4e86\u6bd4\u8f83\u8bc4\u4ef7\uff0c\u6bd4\u8f83\u4e86\u4f7f\u7528\u5185\u751f\u8868\u5f81\u548c\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u8868\u5f81\u7684\u6a21\u578b\uff0c\u7ed3\u679c\u89c1\u88681\u3002\u6240\u6709\u65b9\u6cd5\u4e2d\uff0c\u4f7f\u7528\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7684\u6a21\u578b\u90fd\u4f18\u4e8e\u57fa\u51c6\u673a\u5668\u5b66\u4e60\u3002\u6211\u4eec\u53d1\u73b0\uff0c\u968f\u673a\u68ee\u6797\u7684\u603b\u4f53\u7ed3\u679c\u63d0\u5347\u6700\u5927\uff0c\u76f8\u6bd4\u57fa\u51c6\u63d0\u5347\u4e864% \uff0c\u5176\u6b21\u63d0\u5347\u8f83\u5927\u7684\u662f\u68af\u5ea6\u63d0\u5347\u673a\u548c\u652f\u6301\u5411\u91cf\u673a\u6a21\u578b\u3002<\/span><\/section>\n

<\/section>\n
\u7b2c\u4e09\u4e2a\u8bc4\u4ef7\u95ee\u9898\u9886\u57df\u6765\u81ea\u673a\u5668\u5b66\u4e60\uff0c\u5176\u57fa\u672c\u95ee\u9898\u662f\u9009\u62e9\u9002\u7528\u4e8e\u65b0\u4efb\u52a1\u7684\u6700\u4f73\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u3002\u673a\u5668\u5b66\u4e60\u662f\u89e3\u51b3\u8be5\u95ee\u9898\u7684\u4e00\u4e2a\u6709\u6548\u9014\u5f84\uff0c\u8fd9\u88ab\u79f0\u4e3a\u5143\u673a\u5668\u5b66\u4e60<\/strong>\u3002\u673a\u5668\u5b66\u4e60\u6a21\u578b\u7684\u4efb\u52a1\u662f\uff1a\u7ed9\u5b9a\u8bad\u7ec3\u6570\u636e\u7684\u7279\u5f81<\/span>\uff08\u4f8b\u5982\u8bad\u7ec3\u6570\u636e\u7684\u7edf\u8ba1\u5206\u5e03\uff09<\/span>\uff0c\u5b66\u4e60\u4e00\u4e2a\u7528\u4e8e\u9884\u6d4b\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u5728\u65b0\u4efb\u52a1<\/span>\uff08\u7ed9\u5b9a\u7279\u5b9a\u7684\u4efb\u52a1\uff09<\/span>\u4e0a\u6027\u80fd\u7684\u5143\u6a21\u578b\u3002\u8fd9\u4e00\u573a\u666f\u4e5f\u9002\u5408\u8f6c\u6362\u673a\u5668\u5b66\u4e60\uff0c\u56e0\u4e3a\u673a\u5668\u5b66\u4e60\u4efb\u52a1\u53ef\u4ee5\u901a\u8fc7\u5177\u6709\u7c7b\u4f3c\u7684\u6570\u636e\u5206\u5e03\u548c\u6570\u636e\u5c5e\u6027<\/span>\uff08\u5982\u7f3a\u5931\u503c\uff09<\/span>\u6216\u5305\u542b\u7531\u76f8\u4f3c\u8fc7\u7a0b\u751f\u6210\u7684\u6570\u636e\u800c\u53d1\u751f\u5173\u8054\u3002\u4ece OpenML[31]\u4e2d\uff0c\u6211\u4eec\u5bf9351\u4e2a\u4efb\u52a1\u548c53\u4e2a\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u8fdb\u884c\u4e8610840\u4e2a\u8bc4\u4ef7\uff0c\u4ea7\u751f\u4e86351\u4e2a\u5143\u5b66\u4e60\u4efb\u52a1\uff0c\u7ed3\u679c\u89c1\u88681\u3002\u5728\u6240\u6709\u65b9\u6cd5\u4e2d\uff0c\u4f7f\u7528\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7279\u5f81\u7684\u7b97\u6cd5\u90fd\u4f18\u4e8e\u57fa\u51c6\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u3002\u603b\u4f53\u6765\u770b\uff0c\u63d0\u5347\u6700\u5927\u7684\u662f\u4f7f\u7528\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7684\u968f\u673a\u68ee\u6797\uff0c\u76f8\u6bd4\u4f7f\u7528\u5185\u751f\u7279\u5f81\u7684\u7b97\u6cd5\u63d0\u9ad8\u4e8650% \u3002\u4f7f\u7528\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7279\u5f81\u7684\u68af\u5ea6\u63d0\u5347\u673a\u4e5f\u6bd4\u57fa\u51c6\u7b97\u6cd5\u6709\u76f8\u4f3c\u7a0b\u5ea6\u7684\u63d0\u5347\uff0c\u5bf9\u4e8e\u652f\u6301\u5411\u91cf\u673a\u548c\u795e\u7ecf\u7f51\u7edc\uff0c\u4f7f\u7528\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7279\u5f81\u540e\uff0c\u6027\u80fd\u4e5f\u6709\u63d0\u5347\u3002\u5bf9\u4e8e k-\u6700\u8fd1\u90bb\uff0c\u53e0\u52a0\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7279\u5f81\u7684\u6548\u679c\u6700\u597d\u3002\u76f8\u6bd4\u4e4b\u524d\u63cf\u8ff0\u7684\u573a\u666f\uff0c\u4f7f\u7528\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7279\u5f81\uff0c\u9884\u6d4b\u6027\u80fd\u63d0\u9ad8\u7684\u767e\u5206\u6bd4\u8981\u5927\u5f97\u591a\u3002\u8fd9\u53ef\u80fd\u662f\u56e0\u4e3a\u539f\u59cb<\/span>\uff08\u5185\u751f\uff09<\/span>\u7279\u5f81\u5bf9\u8bad\u7ec3\u6570\u636e\u96c6\u7684\u63cf\u8ff0\u8f83\u5dee\uff0c\u800c\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7279\u5f81\u7f16\u7801\u4e86\u66f4\u591a\u5173\u4e8e\u7b97\u6cd5\u5728\u4e0d\u540c\u4efb\u52a1\u4e2d\u7684\u9690\u542b\u4fe1\u606f\u3002\u6b64\u5916\uff0c\u76f8\u6bd4\u4e4b\u524d\u7684\u573a\u666f\uff0c\u9884\u6d4b\u6027\u80fd\u7684\u5b9e\u9a8c\u566a\u97f3\u8f83\u5c0f\u3002<\/span><\/section>\n

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4. \u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7684\u53ef\u89e3\u91ca\u6027<\/strong><\/strong><\/p>\n<\/section>\n

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\u673a\u5668\u5b66\u4e60\u7684\u4e00\u4e2a\u8d8a\u6765\u8d8a\u91cd\u8981\u7684\u5206\u652f\u662f\u53ef\u89e3\u91ca\u7684\u4eba\u5de5\u667a\u80fd\uff0c\u56e0\u4e3a\u5728\u8bb8\u591a\u5e94\u7528<\/span>\uff08\u4f8b\u5982\u533b\u5b66\u6216\u91d1\u878d\uff09<\/span>\u4e2d\uff0c\u6709\u5fc5\u8981\u4f7f\u9884\u6d4b\u5177\u6709\u53ef\u7406\u89e3\u6027\u3002\u5728\u79d1\u5b66\u9886\u57df\uff0c\u53ef\u89e3\u91ca\u7684\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u6a21\u578b\u4f1a\u5e26\u6765\u79d1\u5b66\u65b0\u77e5\u3002\u673a\u5668\u5b66\u4e60\u6a21\u578b\u7684\u53ef\u7406\u89e3\u6027\u53d6\u51b3\u4e8e\u6a21\u578b\u7684\u7b80\u5355\u6027\uff0c\u53ca\u6a21\u578b\u8868\u5f81\u4e0e\u4eba\u7c7b\u6982\u5ff5\u95f4\u7684\u5bc6\u5207\u7a0b\u5ea6\u3002\u6982\u5ff5\u7ed3\u6784\u7684\u6807\u51c6\u7406\u8bba\u8d77\u6e90\u4e8e\u4e9a\u91cc\u58eb\u591a\u5fb7\uff0c\u4ee5\u5b9a\u4e49\u548c\u89e3\u91ca\u6982\u5ff5\u95f4\u5b58\u5728\u5145\u5206\u5fc5\u8981\u6761\u4ef6\u4e3a\u57fa\u7840\u3002\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u6a21\u578b\u7684\u53ef\u89e3\u91ca\u6027\u57fa\u4e8e\u76f8\u4f3c\u6982\u5ff5\u5b58\u5728\u591a\u79cd\u53ef\u66ff\u6362\u7684\u5b66\u4e60\u65b9\u6cd5<\/strong>[33,34]\u3002<\/span><\/section>\n

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\u5728\u836f\u7269\u8bbe\u8ba1\u9886\u57df\u5229\u7528\u968f\u673a\u68ee\u6797\u6a21\u578b\uff0c\u6211\u4eec\u8bf4\u660e\u4e86\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u6a21\u578b\u80fd\u591f\u4ee5\u4e09\u79cd\u65b9\u5f0f\u4ea7\u751f\u79d1\u5b66\u65b0\u77e5\u3002\u9996\u5148\uff0c\u6211\u4eec\u9610\u660e\u4e86\u5982\u4f55\u4f7f\u7528\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u6a21\u578b\u4e3a\u7279\u5b9a\u836f\u7269\u9776\u6807 H. sapiens<\/em> DHFR \u7684 QSAR \u9884\u6d4b\u63d0\u4f9b\u89e3\u91ca\u3002\u88682\u5217\u51fa\u4e86\u5bf9 H. sapiens<\/em> DHFR \u836f\u7269\u6d3b\u6027\u9884\u6d4b\u6700\u91cd\u8981\u768410\u4e2a\u7279\u5f81<\/span>\uff08\u57fa\u51c6\u6a21\u578b\uff09<\/span>\u3002\u6b63\u5982\u6240\u6599\uff0c\u8be5\u5217\u8868\u4e2d\u8fd8\u6709\u5176\u5b83 DFHR \u9776\u6807\u7684\u6a21\u578b\u3002\u4f46\u6709\u8da3\u7684\u662f\uff0c\u8fd9\u4e9b\u6a21\u578b\u662f\u7ec6\u83cc<\/span>\uff08L. casei\uff0cE. coli<\/em>\uff0c\u548c M. avium<\/em>\uff09<\/span>\u7684\u6a21\u578b\uff0c\u800c\u4e0d\u662f\u54fa\u4e73\u52a8\u7269\u7684\u6a21\u578b\u3002\u8fd9\u4e09\u4e2a\u7ec6\u83cc\u7684 DHFR \u6a21\u578b\u5bf9\u4eba\u7c7b DHFR \u7684\u9884\u6d4b\u6709\u6240\u8d21\u732e\uff0c\u5176\u4e2d L. casei<\/em> \u7684DHFR\u6700\u50cf\u4eba\u7c7b\uff0c\u800c E. coli <\/em>\u548c M. avium <\/em>\u7684DHFR \u660e\u663e\u4e0d\u540c\uff0c\u56e0\u4e3aE. coli DHFR \u4e0e\u7532\u6c27\u82c4\u6c28\u5627\u5576\u6297\u751f\u7d20\u7ed3\u5408\u7d27\u5bc6\uff0c\u800c M. avium<\/em> \u7684 DHFR \u5177\u6709\u8010\u836f\u6027\u3002\u8fd9\u4e9b\u4fe1\u606f\u6709\u52a9\u4e8e\u8bbe\u8ba1\u4eba\u7c7b DHFR \u6291\u5236\u5242\uff0c\u4ee5\u66f4\u597d\u5730\u6cbb\u7597\u764c\u75c7\u3002\u88682\u4e2d\u7684\u5176\u5b83\u7279\u5f81\u4e5f\u63d0\u4f9b\u4e86\u7c7b\u4f3c\u7684\u6d1e\u89c1\u3002<\/span><\/section>\n
               <\/span><\/section>\n
<\/span><\/section>\n
\u88682. \u9884\u6d4b\u4eba\u7c7b DHFR\u6d3b\u6027\u6700\u4f73\u7684\u5341\u79cd\u6a21\u578b<\/span><\/section>\n

<\/section>\n
\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u4e5f\u53ef\u4ee5\u901a\u8fc7\u805a\u7c7b<\/span>\uff08\u975e\u76d1\u7763\u5b66\u4e60\uff09<\/span>\u63d0\u4f9b\u79d1\u5b66\u65b0\u77e5\u3002\u5316\u5b66\u4fe1\u606f\u5b66\u4e2d\u4e00\u4e2a\u57fa\u672c\u95ee\u9898\u662f\u4f30\u8ba1\u5316\u5408\u7269\u4e4b\u95f4\u7684\u76f8\u4f3c\u6027\u3002\u6807\u51c6\u65b9\u6cd5\u57fa\u4e8e\u5316\u5b66\u7ed3\u6784\u7684\u76f8\u4f3c\u6027\u6765\u4f30\u8ba1\u5316\u5408\u7269\u95f4\u7684\u76f8\u4f3c\u6027\uff0c\u6bd4\u5982\u6839\u636e\u5206\u5b50\u6307\u7eb9\u548c\u56fe\u76f8\u4f3c\u6027\u4e0a\u7684 Tanimoto<\/span>\uff08Jaccard\uff09<\/span>\u7cfb\u6570\u8ddd\u79bb\u4f30\u8ba1\u3002\u7136\u800c\uff0c\u5f53\u6bd4\u8f83\u836f\u7269\u65f6\uff0c\u529f\u80fd\u76f8\u4f3c\u6027\u800c\u4e0d\u662f\u7ed3\u6784\u76f8\u4f3c\u6027\u66f4\u53d7\u5173\u6ce8[15]\u3002\u529f\u80fd\u76f8\u4f3c\u6027\u53ef\u4ee5\u4f7f\u7528\u5b9e\u9a8c\u79ef\u7d2f\u7684\u4fe1\u606f\u6765\u5ea6\u91cf\uff0c\u8fd9\u4e9b\u4fe1\u606f\u88ab\u7f16\u7801\u4e8e QSAR \u6a21\u578b\u4e2d\uff0c\u53ef\u7528\u4e8e\u9884\u6d4b\u836f\u7269\u9488\u5bf9\u9776\u6807\u7684\u6d3b\u6027<\/span>\uff08\u56fe2A\uff09<\/span>\u3002\u8be5\u9884\u6d4b\u7ed3\u679c\u53ef\u7528\u4e8e\u8ba1\u7b97\u836f\u7269\u548c\u5b83\u4eec\u836f\u7406\u7279\u5f81\u95f4\u7684\u8ddd\u79bb\u3002\u56fe2B\u4f7f\u7528\u8f6c\u6362\u673a\u5668\u5b66\u4e60\uff0c\u5c06\u7f8e\u56fd\u98df\u54c1\u836f\u7269\u7ba1\u7406\u5c40<\/span>\uff08FDA\uff09<\/span>\u6279\u51c6\u7684\u836f\u7269\u805a\u7c7b\u6210\u4e09\u7c07\u3002\u5c3d\u7ba1\u8fd9\u4e9b\u5316\u5408\u7269\u7684\u836f\u7406\u5b66\u5173\u7cfb\u5f88\u590d\u6742\uff0c\u4f46\u8fd9\u4e9b\u836f\u54c1\u90fd\u4e0e\u8840\u6e05\u7d20\u548c\u591a\u5df4\u80fa\u53d7\u4f53\u76f8\u4e92\u4f5c\u7528\u6709\u5173\u3002\u53ef\u4ee5\u4f7f\u7528\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u5bf9\u8fd9\u4e00\u76f8\u4e92\u4f5c\u7528\u8fdb\u884c\u9884\u6d4b\uff0c\u5e76\u5c06\u5176\u7528\u4e8e\u805a\u7c7b\u3002\u53ef\u4ee5\u6839\u636e\u805a\u7c7b\u540e\u5316\u5408\u7269\u7684\u76f8\u5bf9\u4f4d\u7f6e\uff0c\u9884\u6d4b\u4e0d\u540c\u5316\u5408\u7269\u7684\u836f\u7406\u5b66\u7279\u5f81\u3002<\/span><\/section>\n
       <\/span>        <\/span><\/section>\n
<\/span><\/section>\n

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\u56fe2.\uff08A\uff09\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u5728\u805a\u7c7b\u5206\u6790\u4e2d\u7684\u5e94\u7528 \uff0c\u901a\u8fc7\u5bf9\u836f\u7269\u5206\u5b50\u8fdb\u884c\u8868\u5f81\u6765\u5bf9\u836f\u7269\u805a\u7c7b\u3002\u5728\u8fd9\u4e9b\u8868\u5f81\u4e2d\uff0c\u6bcf\u4e2a\u5143\u7d20\u90fd\u662f\u836f\u7269\u5bf9\u5176\u4e2d\u4e00\u4e2a\u9776\u6807\uff08\u95ee\u9898\uff09\u7684\u9884\u6d4b\u503c\u3002<\/span><\/p>\n

\uff08B\uff09\u901a\u8fc7\u5316\u5408\u7269\u5728 QSAR \u9776\u6807\u7684\u9884\u6d4b\u6d3b\u6027\u5bf9\u5316\u5408\u7269\u805a\u7c7b\u3002\u8be5\u56fe\u663e\u793a\u4e86\u83b7\u5f97 FDA \u6279\u51c6\u7684\u5316\u5408\u7269\uff08\u989c\u8272\u4ee3\u8868\u7c07\uff09\u7684\u805a\u7c7b\uff0c\u4ee5\u53ca\u4e09\u4e2a\u5bc6\u5207\u76f8\u5173\u7684\u7c07\u548c\u653e\u5927\u7684\u5355\u7c07\u3002<\/span><\/p>\n

\uff08C\uff09\u901a\u8fc7\u5316\u5b66\u8868\u5f81\u5bf9\u836f\u7269\u9776\u6807\u805a\u7c7b\u3002\u8be5\u56fe\u663e\u793a\u4e86 FDA \u6279\u51c6\u7684\u836f\u7269\u7684\u86cb\u767d\u8d28\u9776\u6807\u7684\u6574\u4f53\u805a\u7c7b\uff08\u989c\u8272\u4ee3\u8868\u7c07\uff09\u548c\u4e00\u4e2a\u5355\u7c07\u7684\u653e\u5927\u90e8\u5206\u3002<\/span><\/p>\n


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\u6211\u4eec\u5e94\u7528\u7c7b\u4f3c\u7684\u65b9\u6cd5\u6765\u4f30\u8ba1\u86cb\u767d\u8d28\u9776\u6807\u76f8\u4f3c\u6027\u8fd9\u4e00\u751f\u7269\u4fe1\u606f\u5b66\u95ee\u9898<\/span>\uff08\u56fe2C\uff09<\/span>\u3002\u8be5\u4efb\u52a1\u7684\u6807\u51c6\u65b9\u6cd5\u662f\u4f7f\u7528\u5e8f\u5217\u5bf9\u6bd4\u4f30\u8ba1\u8fdb\u5316\u8ddd\u79bb\u3002\u7136\u800c\uff0c\u5728\u5927\u591a\u6570\u95ee\u9898\u4e2d\uff0c\u6700\u91cd\u8981\u7684\u4e0d\u662f\u8fdb\u5316\u8ddd\u79bb\uff0c\u800c\u662f\u86cb\u767d\u8d28\u6d3b\u6027\u4f4d\u70b9\u7684\u529f\u80fd\u76f8\u4f3c\u6027\u3002\u6211\u4eec\u53ef\u4ee5\u4f7f\u7528\u8f6c\u6362\u673a\u5668\u5b66\u4e60 QSAR \u6a21\u578b\u4e2d\u79ef\u7d2f\u7684\u4fe1\u606f\u4f30\u8ba1\u529f\u80fd\u76f8\u4f3c\u6027\u3002\u6211\u4eec\u523b\u753b\u4e86\u6bcf\u4e00\u4e2a\u9776\u6807\u7684\u836f\u7269\u6d3b\u6027\u9884\u6d4b\uff0c\u5373 FDA \u6279\u51c6\u7684\u5316\u5408\u7269\u5bf9\u9776\u6807\u7684\u6d3b\u6027\u9884\u6d4b\u3002\u548c\u5316\u5408\u7269\u76f8\u4f3c\u6027\u9884\u6d4b\u4e00\u6837\uff0c\u6211\u4eec\u8ba4\u4e3a\u836f\u7269\u8bbe\u8ba1\u7684\u805a\u7c7b\u6bd4\u4f20\u7edf\u7684\u8fdb\u5316\u8ddd\u79bb\u63d0\u4f9b\u4e86\u66f4\u591a\u7684\u6d1e\u89c1\uff0c\u56e0\u4e3a\u5b83\u662f\u57fa\u4e8e\u9776\u6807\u5bf9\u5316\u5408\u7269\u7684\u5b9e\u8bc1\u54cd\u5e94\u5f97\u51fa\u7684\u3002QSAR \u76f8\u4f3c\u6027\u9884\u6d4b\u6a21\u578b\u8bc6\u522b\u51fa\u7684\u4e00\u4e2a\u6709\u8da3\u7684\u86cb\u767d\u8d28<\/span>\uff08\u836f\u7269\u9776\u6807\uff09<\/span>\u56e2\u7c07\u5982\u56fe2C \u6240\u793a\u3002\u5c3d\u7ba1\u8fd9\u4e00\u7ec4\u86cb\u767d\u8d28\u6ca1\u6709\u4efb\u4f55\u660e\u663e\u7684\u7ed3\u6784\u76f8\u4f3c\u6027\uff0c\u4f46\u8fd9\u4e9b<\/span>\uff08\u54fa\u4e73\u52a8\u7269\uff09<\/span>\u86cb\u767d\u8d28\u7684\u529f\u80fd\u4e0e\u65b0\u9648\u4ee3\u8c22\u63a7\u5236\u6709\u7740\u660e\u786e\u7684\u5173\u8054\u3002<\/span><\/section>\n

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5. \u8f6c\u6362\u673a\u5668\u5b66\u4e60\u4e0e\u6df1\u5ea6\u795e\u7ecf\u7f51\u7edc\u7684\u5bf9\u6bd4<\/strong><\/strong><\/p>\n<\/section>\n

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<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/h3>\n


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\u5c06\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u4e0e\u5f53\u524d\u6700\u91cd\u8981\u7684\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u2014\u2014\u6df1\u5ea6\u795e\u7ecf\u7f51\u7edc<\/span>\uff08DNNs\uff09<\/span>[35]\u8fdb\u884c\u6bd4\u8f83\u662f\u5f88\u6709\u542f\u53d1\u6027\u7684\u3002DNN \u7684\u8f93\u5165\u662f\u5178\u578b\u7684\u7a7a\u95f4\u7ed3\u6784\u6216\u987a\u5e8f\u7ed3\u6784\uff0c\u8f93\u5165\u7ed3\u6784\u7684\u5148\u9a8c\u77e5\u8bc6\u88ab\u7f16\u7801\u4e8e\u7f51\u7edc\u7ed3\u6784\u3002DNN \u7684\u6210\u529f\u5728\u4e8e\u5b83\u80fd\u591f\u5229\u7528\u591a\u4e2a\u795e\u7ecf\u7f51\u7edc\u5c42\u548c\u5927\u91cf\u6570\u636e\uff0c\u5b66\u4e60\u5982\u4f55\u5c06\u8f83\u5dee\u7684\u8f93\u5165\u8868\u5f81<\/span>\uff08\u5982\u56fe\u50cf\u50cf\u7d20\u503c\uff09<\/span>\u6620\u5c04\u5230\u4e30\u5bcc\u548c\u6709\u6548\u7684\u6f5c\u5728\u8868\u5f81\u3002\u8fd9\u662f\u901a\u8fc7\u4f7f\u7528\u53ef\u5fae\u5b66\u4e60\u6a21\u578b\u548c\u7aef\u5230\u7aef\u5b66\u4e60\u6765\u5b9e\u73b0\u7684\u3002\u6539\u5584\u8f83\u5dee\u8f93\u5165\u8868\u5f81\u7684\u80fd\u529b\uff0c\u4f7f DNN \u80fd\u591f\u5728\u539f\u5148\u88ab\u8bc1\u660e\u4e0d\u9002\u5408\u673a\u5668\u5b66\u4e60\u7684\u9886\u57df\u53d6\u5f97\u6210\u529f\uff1a\u4f8b\u5982\u5728\u56f4\u68cb[36]\u7b49\u6e38\u620f\u4e2d\u51fb\u8d25\u4e16\u754c\u51a0\u519b\uff0c\u6bd4\u4eba\u7c7b\u4e13\u5bb6\u66f4\u597d\u5730\u8bca\u65ad\u76ae\u80a4\u764c[9]\u3002\u4ece DNN \u7684\u6210\u529f\u4e2d\u5f97\u5230\u7684\u4e00\u4e2a\u5173\u952e\u7ecf\u9a8c\u662f\uff0c\u5229\u7528\u673a\u5668\u5b66\u4e60\u80fd\u591f\u589e\u5f3a\u673a\u5668\u5b66\u4e60\u7684\u8868\u5f81\uff0c\u800c\u8fd9\u6b63\u662f\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u6240\u505a\u7684\u4e8b\u60c5<\/strong>\u3002DNN\u6700\u9002\u7528\u4e8e\u6709\u5927\u91cf\u53ef\u7528\u4e8e\u8bad\u7ec3\u826f\u597d\u8868\u5f81\u7684\u6570\u636e\uff0c\u5e76\u4e14\u4e0d\u8981\u6c42\u6240\u7528\u7b26\u53f7\u6a21\u578b\u9002\u4e8e\u4eba\u7c7b\u8ba4\u77e5\u7684\u95ee\u9898\u3002\u800c\u5927\u591a\u6570\u79d1\u5b66\u95ee\u9898\u9886\u57df\u90fd\u4e0d\u6ee1\u8db3\u8fd9\u4e9b\u6807\u51c6\u3002<\/span><\/section>\n

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\u6807\u51c6 DNN \u7b97\u6cd5\u5728\u9700\u8981\u5904\u7406\u591a\u4efb\u52a1\u95ee\u9898\u65f6\uff0c\u9700\u8981\u5b66\u4e60\u5305\u542b\u6240\u6709\u95ee\u9898\u7684\u5355\u4e00\u5927\u578b\u6a21\u578b\u3002\u4e0e\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u76f8\u6bd4\uff0cDNN \u95ee\u9898\u95f4\u7684\u5173\u7cfb\u548c\u8bad\u7ec3\u6570\u636e\u95f4\u7684\u5173\u7cfb\u90fd\u4e0d\u662f\u4ee5\u8f6c\u6362\u7279\u5f81\u7684\u5f62\u5f0f\u5916\u663e\u5316\u7684\u3002\u5bf9\u4e8e\u591a\u4efb\u52a1\u95ee\u9898\uff0c\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u8fd8\u5177\u6709\u652f\u6301\u589e\u91cf\u673a\u5668\u5b66\u4e60\u7684\u4f18\u52bf\uff1a\u5982\u679c\u6dfb\u52a0\u65b0\u6570\u636e\u6216\u65b0\u4efb\u52a1\uff0c\u90a3\u4e48\u65e0\u9700\u91cd\u65b0\u5b66\u4e60\u4efb\u52a1\u6a21\u578b\u3002\u867d\u7136\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u589e\u52a0\u4e86\u4e00\u4e9b\u989d\u5916\u7684\u8ba1\u7b97\u4ee3\u4ef7\uff0c\u4f46\u662f\u4e0e DNN \u5b66\u4e60\u76f8\u6bd4\uff0c\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7684\u989d\u5916\u4ee3\u4ef7\u5f88\u4f4e\u3002<\/span><\/section>\n

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6. \u6784\u5efa\u673a\u5668\u5b66\u4e60\u7684\u751f\u6001\u7cfb\u7edf<\/strong><\/strong><\/p>\n<\/section>\n

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\u673a\u5668\u5b66\u4e60\u7684\u4f20\u7edf\u65b9\u6cd5\u662f\u5c06\u6bcf\u4e2a\u5b66\u4e60\u4efb\u52a1\u770b\u4f5c\u4e00\u4e2a\u5355\u72ec\u7684\u95ee\u9898\u3002\u968f\u7740\u591a\u4efb\u52a1\u5b66\u4e60[10]\u3001 \u8fc1\u79fb\u5b66\u4e60 [13]\u3001\u7ec8\u8eab\u5b66\u4e60<\/span>\uff08life-long learning\uff09<\/span>[37]\u7b49\u65b9\u9762\u7684\u8fdb\u5c55\uff0c\u8fd9\u79cd\u89c2\u70b9\u5f00\u59cb\u53d1\u751f\u53d8\u5316\u3002\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u4f7f\u6211\u4eec\u5bf9\u4f5c\u4e3a\u751f\u6001\u7cfb\u7edf\u7684\u673a\u5668\u5b66\u4e60\u6709\u4e86\u66f4\u5e7f\u9614\u7684\u89c6\u91ce\u3002\u5728\u8fd9\u4e2a\u751f\u6001\u7cfb\u7edf\u4e2d\uff0c\u5b66\u4e60\u4efb\u52a1\u3001\u5b66\u4e60\u5b9e\u4f8b\u3001\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u3001\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u3001\u5143\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u7b49\u7b49\u90fd\u80fd\u591f\u534f\u540c\u4f5c\u7528\uff0c\u4ee5\u63d0\u5347\u751f\u6001\u7cfb\u7edf\u4e2d\u6240\u6709\u4efb\u52a1\u7684\u6027\u80fd\u548c\u53ef\u89e3\u91ca\u6027<\/strong>\u3002\u589e\u52a0\u66f4\u591a\u7684\u8bad\u7ec3\u6570\u636e\uff0c\u4e0d\u4ec5\u80fd\u591f\u6539\u8fdb\u7279\u5b9a\u4efb\u52a1\u7684\u6a21\u578b<\/span>\uff08\u4f7f\u7528\u7279\u5f81\u9009\u62e9\u3001\u96c6\u6210\u5b66\u4e60\u3001\u53e0\u52a0\u5b66\u4e60\u3001\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u3001\u4e8c\u9636\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7b49\uff09<\/span>\uff0c\u8fd8\u80fd\u6539\u8fdb\u6240\u6709\u5176\u5b83\u4f7f\u7528\u7279\u5b9a\u4efb\u52a1\u6a21\u578b\u7684\u6a21\u578b<\/span>\uff08\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u3001\u4e8c\u9636\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7b49\uff09<\/span>\u3002\u4e0e\u6b64\u7c7b\u4f3c\uff0c\u6dfb\u52a0\u4e86\u65b0\u4efb\u52a1\u80fd\u591f\u6269\u5c55\u8f6c\u6362\u540e\u7684\u8868\u5f81\uff0c\u4ece\u800c\u53ef\u901a\u8fc7\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u3001\u4e8c\u9636\u8f6c\u6362\u673a\u5668\u5b66\u4e60\u7b49\u65b9\u5f0f\u6539\u8fdb\u6240\u6709\u5176\u5b83\u4efb\u52a1\u7684\u6a21\u578b\u3002\u6dfb\u52a0\u65b0\u7684\u673a\u5668\u5b66\u4e60\u6216\u5143\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\uff0c\u90a3\u4e48\u6240\u6709\u7684\u4efb\u52a1\u6a21\u578b\u90fd\u4f1a\u5f97\u5230\u6539\u8fdb\u3002\u5728\u8fd9\u6837\u4e00\u4e2a\u673a\u5668\u5b66\u4e60\u751f\u6001\u7cfb\u7edf\u4e2d\uff0c\u968f\u7740\u65b0\u77e5\u8bc6\u7684\u589e\u52a0\uff0c\u9884\u6d4b\u6027\u80fd\u5c06\u9010\u6b65\u63d0\u9ad8[38]\u3002\u56e0\u4e3a\u6765\u81ea\u8bb8\u591a\u4e0d\u540c\u6765\u6e90\u7684\u5148\u9a8c\u77e5\u8bc6\u88ab\u7528\u4e8e\u6240\u6709\u9884\u6d4b\u4efb\u52a1\u4e2d[38]\uff0c\u9884\u6d4b\u4e5f\u5c06\u66f4\u52a0\u53ef\u9760\u3002<\/span><\/section>\n

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\u5728\u673a\u5668\u5b66\u4e60\u9886\u57df\uff0c\u4eba\u4eec\u5bf9\u673a\u5668\u5b66\u4e60\u7684\u81ea\u52a8\u5316<\/strong>\u8d8a\u6765\u8d8a\u611f\u5174\u8da3\uff0c\u5e76\u4e14\u5b58\u5728\u8bb8\u591a\u6216\u514d\u8d39\u6216\u5546\u4e1a\u7684\u7cfb\u7edf\uff0c\u8fd9\u4e9b\u7cfb\u7edf\u80fd\u591f\u81ea\u52a8\u8fdb\u884c\u673a\u5668\u5b66\u4e60\u4ee5\u89e3\u51b3\u65b0\u7684\u95ee\u9898\u3002\u4f8b\u5982\uff0cAuto-WEKA \u548c Auto-sklearn [39]\u901a\u8fc7\u641c\u7d22\u53ef\u80fd\u7684\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u548c\u8d85\u53c2\u6570\u7a7a\u95f4\u6765\u4f18\u5316\u673a\u5668\u5b66\u4e60\u7684\u9884\u6d4b\u6027\u80fd\u3002\u7136\u800c\uff0c\u76ee\u524d\u8fd8\u6ca1\u6709\u4e00\u4e2a\u673a\u5668\u5b66\u4e60\u81ea\u52a8\u5316\u7cfb\u7edf\uff0c\u80fd\u591f\u53d1\u73b0\u4e00\u4e2a\u6709\u4ef7\u503c\u7684\u673a\u5668\u5b66\u4e60\u65b0\u6280\u5de7\uff0c\u4f8b\u5982dropout\u3001\u53e0\u52a0\u7b49\u3002\u5c3d\u7ba1\u76ee\u524d\u6709\u8d8a\u6765\u8d8a\u591a\u5c06\u79d1\u5b66\u53d1\u73b0\u81ea\u52a8\u5316\u7684\u4eba\u5de5\u667a\u80fd\u7cfb\u7edf[40] \uff0c\u4f46\u8fd9\u4e9b\u7cfb\u7edf\u9ad8\u5ea6\u4f9d\u8d56\u673a\u5668\u5b66\u4e60\uff0c\u800c\u5f88\u5c11\u6709\u5de5\u4f5c\u5c06\u4eba\u5de5\u667a\u80fd\u53d1\u73b0\u7cfb\u7edf\u5e94\u7528\u4e8e\u673a\u5668\u5b66\u4e60\u3002\u53d1\u5c55\u80fd\u591f\u53d1\u73b0\u91cd\u8981\u673a\u5668\u5b66\u4e60\u65b0\u6280\u5de7\u7684\u673a\u5668\u5b66\u4e60\u7cfb\u7edf\uff0c\u5c06\u6539\u53d8\u673a\u5668\u5b66\u4e60\u548c\u6574\u4e2a\u4e16\u754c\u3002<\/span><\/section>\n

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7. \u6570\u636e\u96c6\uff0c\u4ee3\u7801\u4e0e\u6a21\u578b\u7684\u5f00\u6e90<\/strong><\/strong><\/p>\n<\/section>\n

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\u4e3a\u5b9e\u73b0\u53ef\u91cd\u590d\u6027\uff0c\u672c\u6587\u6240\u6d89\u53ca\u7684\u6570\u5343\u4e2a\u6570\u636e\u96c6<\/span>\uff08QSAR\uff0cLINCS\uff0cMetalearning\uff09<\/span>\uff0c\u4ee3\u7801\u7684\u94fe\u63a5<\/span>\uff08TML\uff0cRF\uff0cXGB\uff0cSVM\uff0ck-NN\uff0cNN\uff09<\/span>\uff0c\u4ee5\u53ca\u5305\u62ec\u6240\u6709\u51b3\u7b56\u6811\u7684\u7ea650000\u4e2a\u968f\u673a\u68ee\u6797\u6a21\u578b\u90fd\u53ef\u4ee5\u5728\u5f00\u653e\u79d1\u5b66\u5e73\u53f0<\/span>\uff08Open Science Platform\uff0cOSP\uff09<\/span>\u7684\u77e5\u8bc6\u5171\u4eab\u8bb8\u53ef\u534f\u8bae\u6570\u636e\u5e93\u4e2d\u83b7\u5f97\uff1ahttps:\/\/osf.io\/vbn5u\/\u3002\u603b\u5171\u6709\u7ea6100 GB \u7684\u538b\u7f29\u6570\u636e\u3002\u5f88\u5c11\u6709\u673a\u5668\u5b66\u4e60\u9879\u76ee\u80fd\u5c06\u5982\u6b64\u591a\u7684\u53ef\u91cd\u590d\u6570\u636e\u653e\u5230\u7f51\u4e0a<\/strong>\u3002\u4e3a\u4e86\u6700\u5927\u5316\u5176\u9644\u52a0\u4ef7\u503c\uff0c\u6211\u4eec\u9075\u5faa\u4e86\u516c\u5f00\u6570\u5b57\u5bf9\u8c61\u7684FAIR\u539f\u5219<\/span>\uff08Findability\uff0cAccessibility\uff0cInteroperability\uff0cand Reusability\uff0c\u5373\u53ef\u53d1\u73b0\uff0c\u53ef\u8bbf\u95ee\uff0c\u53ef\u4e92\u64cd\u4f5c\uff0c\u53ef\u91cd\u7528\uff09<\/span>[41]\u3002<\/span><\/section>\n

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\u7ffb\u8bd1\u540d\u8bcd\u5bf9\u7167<\/span><\/strong><\/span><\/h1>\n

TL\uff1atransfer learning\uff0c\u8fc1\u79fb\u5b66\u4e60<\/span><\/p>\n

MTL\uff1amultitask learning\uff0c\u591a\u4efb\u52a1\u5b66\u4e60<\/span><\/p>\n

RF\uff1arandom forests\uff0c\u968f\u673a\u68ee\u6797<\/span><\/p>\n

XGB\uff1agradient boosting machine\uff0c\u68af\u5ea6\u589e\u5f3a\u673a<\/span><\/p>\n

SVM\uff1asupport vector machine\uff0c\u652f\u6301\u5411\u91cf\u673a<\/span><\/p>\n

KNN\uff1ak-nearest neighbors\uff0ck-\u6700\u8fd1\u90bb<\/span><\/p>\n

NN\uff1aneural network\uff0c\u795e\u7ecf\u7f51\u7edc<\/span><\/p>\n

DNN\uff1adeep neural network\uff0c\u6df1\u5ea6\u795e\u7ecf\u7f51\u7edc<\/span><\/p>\n

QSAR\uff1aQuantitative structure\u2013activity relationship\uff0c\u5b9a\u91cf\u6784\u6548\u5173\u7cfb<\/span><\/section>\n

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1. T. M. Mitchell, Machine Learning (McGraw-Hill, 1997).<\/span><\/section>\n
2. S. J. Russell, P. Norvig, Artificial Intelligence: A Modern Approach (Pearson, 2016).<\/span><\/section>\n
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5. B. Buchanan, G. Sutherland, E. A. Feigenbaum, Heuristic DENDRAL: A Program for <\/span>Generating Explanatory Hypotheses in Organic Chemistry (Stanford University,1968).<\/span><\/section>\n

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6. G. Schneider, Automating drug discovery. Nat. Rev. Drug Discov. 17, 97\u2013113 (2018).<\/span><\/section>\n
7. M. H. S. Segler, M. Preuss, M. P. Waller, Planning chemical syntheses with deep neural <\/span>networks and symbolic AI. Nature 555, 604\u2013610 (2018).<\/span><\/section>\n
8. K. T. Butler, D. W. Davies, H. Cartwright, O. Isayev, A. Walsh, Machine learning for <\/span>molecular and materials science. Nature 559, 547\u2013555 (2018).<\/span><\/section>\n
9. A. Esteva et al., Dermatologist-level classification of skin cancer with deep neural net<\/span>works. Nature 542, 115\u2013118 (2017).<\/span><\/section>\n
10. R. Caruana, Multitask learning. Mach. Learn. 28, 41\u201375 (1997).<\/span><\/section>\n
11. S. Bickel, J. Bogojeska, T. Lengauer, T. Scheffer, \u201cMulti-task learning for HIV therapy <\/span>screening\u201d in Proceedings of the 25th International Conference on Machine Learning (Association for Computing Machinery, 2008) pp. 56\u201363.<\/span><\/section>\n
12. N. Sadawi et al., Multi-task learning with a natural metric for quantitative structure <\/span>activity relationship learning. J. Cheminform. 11, 68 (2019).<\/span><\/section>\n
13. S. Thrun, L. Pratt, \u201cLearning to learn: Introduction and overview\u201d in Learning to <\/span>Learn, S. Thrun, L. Pratt, Eds. (Springer, 1998), pp. 3\u201317.<\/span><\/section>\n
14. Y.-P. Lin, T.-P. Jung, Improving EEG-based emotion classification using conditional <\/span>transfer learning. Front. Hum. Neurosci. 11, 334 (2017).<\/span><\/section>\n
15. G. Schneider, D. E. Clark, Automated de novo design \u2013 \u2018Are we nearly there yet?\u2019. <\/span>Angew. Chem. Int. Ed. Engl. 58, 10792\u201310803 (2019).<\/span><\/section>\n
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