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\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n \u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u6b63\u5728\u6210\u4e3a\u4f17\u591a\u5b66\u79d1\u79d1\u5b66\u63a2\u7a76\u7684\u4e00\u90e8\u5206\u3002 \u673a\u5668\u5b66\u4e60\uff08ML\uff09\u662f\u53ef\u4ee5\u4ece\u6570\u636e\u4e2d\u5b66\u4e60\u8ba1\u7b97\u673a\u7b97\u6cd5\u7684\u7814\u7a76\u548c\u6784\u5efa\u3002\u6211\u4eec\u8111\u6d77\u91cc\u5bf9\u65b0\u6750\u6599\u7684\u53d1\u73b0\u4ee5\u53ca\u5316\u5b66\u5408\u6210\u57fa\u672c\u8fd8\u505c\u7559\u5728\u4f20\u7edf\u7684\u7814\u7a76\u4eba\u5458\u8eab\u7a7f\u767d\u5927\u8902\uff0c\u624b\u91cc\u62ff\u7740\u5404\u79cd\u5316\u5b66\u8bd5\u5242\u7684\u573a\u666f\u3002\u6b8a\u4e0d\u77e5\u8fd9\u51e0\u5e74\u4eba\u5de5\u667a\u80fd\u7684\u53d1\u5c55\u5df2\u7ecf\u5e94\u7528\u5230\u4e86\u5404\u4e2a\u9886\u57df\uff0c\u4eba\u5de5\u667a\u80fd\u771f\u6b63\u8ba9\u4eba\u4eec\u63a5\u53d7\u5e94\u8be5\u662fAlphaGo\u5927\u6218\u56f4\u68cb\u5929\u624d\u67ef\u6d01\u800c\u4e00\u6218\u6210\u540d\u3002\u5b83\u80fd\u901a\u8fc7\u6570\u636e\u8bb0\u5f55\u4e0a\u767e\u4e2a\u9876\u7ea7\u68cb\u624b\u7684\u4e0b\u68cb\u884c\u4e3a\uff0c\u901a\u8fc7\u5927\u6570\u636e\u5206\u6790\uff0c\u540e\u53f0\u7684\u4f18\u5316\u7b97\u6cd5\u800c\u505a\u5230\u8d8a\u8d5b\u8d8a\u52c7\u3002\u5728\u6750\u6599\u5316\u5b66\u9886\u57df\u4eba\u5de5\u667a\u80fd\u4e5f\u5728\u53d1\u6325\u7740\u8d8a\u6765\u8d8a\u91cd\u8981\u7684\u4f5c\u7528\uff0c\u5f80\u5f80\u7814\u7a76\u4eba\u5458\u60f3\u5c3d\u8111\u6c41\u505a\u4e0d\u51fa\u6765\u7684\u4e1c\u897f\u5b83\u53ef\u4ee5\u7ecf\u8fc7\u6210\u5343\u4e0a\u4e07\u6b21\u7684\u8ba1\u7b97\u7ed9\u51fa\u6700\u4f18\u7b54\u6848\u3002<\/p>\n \u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n \u5317\u4eac\u65f6\u95f42018\u5e744\u670813\u65e5\uff0cScience<\/strong>\u5728\u7ebf\u53d1\u8868\u4e86\u666e\u6797\u65af\u987f\u5927\u5b66Abigail G. Doyle\u3001Merck Sharp & Dohme\u516c\u53f8<\/span><\/strong>Spencer D. Dreher\uff08\u5171\u540c\u901a\u8baf\uff09<\/strong>\u7b49\u4eba\u9898\u4e3a\u201cPredicting reaction performance in C\u2013N cross-coupling using machine learning\u201d\u7684\u6587\u7ae0\uff0c\u56e2\u961f\u8bc1\u660e\u4e86\u673a\u5668\u5b66\u4e60\u53ef\u4ee5\u7528\u6765\u9884\u6d4b\u591a\u7ef4\u5316\u5b66\u7a7a\u95f4\u4e2d\u5408\u6210\u53cd\u5e94\u7684\u6027\u80fd\uff0c\u4f7f\u7528\u901a\u8fc7\u9ad8\u901a\u91cf\u5b9e\u9a8c\u83b7\u5f97\u7684\u6570\u636e\u3002\u901a\u8fc7\u521b\u5efa\u811a\u672c\u6765\u8ba1\u7b97\u548c\u63d0\u53d6\u539f\u5b50\uff0c\u5206\u5b50\u548c\u632f\u52a8\u63cf\u8ff0\u7b26\uff0c\u7528\u4e8e\u94af\u50ac\u5316\u7684Buchwald-Hartwig\u82b3\u57fa\u5364\u5316\u7269\u4e0e4-\u7532\u57fa\u82ef\u80fa\u5728\u5404\u79cd\u6f5c\u5728\u6291\u5236\u6dfb\u52a0\u5242\u5b58\u5728\u4e0b\u7684\u4ea4\u53c9\u5076\u8054\u53cd\u5e94\u3002\u4f7f\u7528\u8fd9\u4e9b\u63cf\u8ff0\u7b26\u4f5c\u4e3a\u8f93\u5165\u548c\u53cd\u5e94\u4ea7\u91cf\u4f5c\u4e3a\u8f93\u51fa\uff0c\u8868\u660e\u968f\u673a\u68ee\u6797\u7b97\u6cd5\u63d0\u4f9b\u4e86\u6bd4\u7ebf\u6027\u56de\u5f52\u5206\u6790\u663e\u8457\u6539\u8fdb\u7684\u9884\u6d4b\u6027\u80fd\u3002<\/span><\/p>\n \u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/strong><\/p>\n \u56fe1 ML\u5728\u53cd\u5e94\u9884\u6d4b\u4e2d\u7684\u5e94\u7528<\/strong><\/p>\n \u56fe2 \u6d4b\u8bd5\u96c6\u6027\u80fd\u56fe<\/strong><\/p>\n \u6587\u732e\u94fe\u63a5\uff1aPredicting reaction performance in C\u2013N cross-coupling using machine learning<\/a>\uff08Science,2018,DOI:10.1126\/science.aar5169\uff09<\/p>\n \u672c\u6587\u7531\u6750\u6599\u4ebaAllen\u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u6574\u7406\u7f16\u8f91\u3002<\/p>\n \u6750\u6599\u725b\u7f51\u4e13\u6ce8\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u53ca\u884c\u4e1a\u8fdb\u5c55\uff0c\u8fd9\u91cc\u6c47\u96c6\u4e86\u5404\u5927\u9ad8\u6821\u7855\u535a\u751f\u3001\u4e00\u7ebf\u79d1\u7814\u4eba\u5458\u4ee5\u53ca\u884c\u4e1a\u4ece\u4e1a\u8005\uff0c\u5982\u679c\u60a8\u5bf9\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u8fdb\u5c55\uff0c\u89e3\u8bfb\u9ad8\u6c34\u5e73\u6587\u7ae0\u6216\u662f\u8bc4\u8ff0\u884c\u4e1a\u6709\u5174\u8da3\uff0c\u70b9\u6211\u52a0\u5165\u7f16\u8f91\u90e8\u5927\u5bb6\u5ead<\/a>\u3002<\/p>\n \u6b22\u8fce\u5927\u5bb6\u5230\u6750\u6599\u4eba\u5ba3\u4f20\u79d1\u6280\u6210\u679c\u5e76\u5bf9\u6587\u732e\u8fdb\u884c\u6df1\u5165\u89e3\u8bfb\uff0c\u6295\u7a3f\u90ae\u7bb1tougao@cailiaoren.com\u3002<\/p>\n \u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaokefu\u3002<\/b><\/strong><\/p>\n \u6750\u6599\u4eba\u91cd\u78c5\u63a8\u51fa\u6750\u6599\u8ba1\u7b97\u89e3\u51b3\u65b9\u6848\uff0c\u7ec4\u5efa\u4e86\u4e00\u652f\u6765\u81ea\u5168\u56fd\u77e5\u540d\u9ad8\u6821\u8001\u5e08\u53ca\u4f01\u4e1a\u5de5\u7a0b\u5e08\u7684\u79d1\u6280\u987e\u95ee\u56e2\u961f\uff0c\u4e13\u6ce8\u4e8e\u4e3a\u5927\u5bb6\u89e3\u51b3\u5404\u7c7b\u8ba1\u7b97\u6a21\u62df\u9700\u6c42\u3002\u5982\u679c\u60a8\u6709\u9700\u6c42\uff0c\u6b22\u8fce\u626b\u4ee5\u4e0b\u4e8c\u7ef4\u7801\u63d0\u4ea4\u60a8\u7684\u9700\u6c42\u3002\u6216\u70b9\u51fb\u94fe\u63a5\u63d0\u4ea4<\/a>\uff0c\u6216\u76f4\u63a5\u8054\u7cfb\u5fae\u4fe1\u5ba2\u670d\uff08\u5fae\u4fe1\u53f7\uff1aiceshigu\uff09<\/p>\n<\/p>\n
\u56fe3 \u52a0\u6cd5\u9884\u6d4b<\/strong><\/p>\n
\u56fe4 \u6a21\u578b\u5206\u6790<\/strong><\/p>\n
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