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Doyle\u3001Merck Sharp & Dohme\u516c\u53f8<\/span><\/strong>Spencer D. Dreher<\/strong>\u7b49\u4eba\u53d1\u8868\u5728Science<\/strong>\u4e0a\u9898\u4e3a\u201cPredicting reaction performance in C\u2013N cross-coupling using machine learning<\/a>\u201d<\/strong>\u7684\u6210\u679c\uff0c\u7814\u7a76\u5c0f\u7ec4\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 \u76f8\u5bf9\u4e8eScience\u8fd9\u7bc7\u6587\u7ae0\uff0cMark P. Waller\u7b49\u4eba<\/strong>\u53d1\u8868\u5728Nature<\/strong>\u4e0a\u8fd9\u7bc7\u6587\u7ae0\uff08Planning chemical syntheses with deep neural networks and symbolic AI<\/a>,DOI: 10.1038\/nature25978\u00a0\uff09<\/strong>\u53cd\u5e94\u7c7b\u578b\u66f4\u52a0\u5168\u9762\uff0c\u7814\u7a76\u5c0f\u7ec4\u5229\u7528\u9006\u5411\u5408\u6210\u6cd5\uff0c\u5bf9\u73b0\u5b58\u76841000\u591a\u4e07\u4e2a\u53cd\u5e94\u4f53\u7cfb\u6784\u5efa\u795e\u7ecf\u7f51\u7edc\uff0c\u6839\u636e\u4ea7\u7269\u80fd\u9884\u6d4b\u63a8\u7b97\u5408\u6210\u53cd\u5e94\uff0c\u800c\u4e14\u6bd4\u4e4b\u524d\u4f20\u7edf\u7684\u8ba1\u7b97\u65b9\u6cd5\u5feb30\u500d\u4ee5\u4e0a\u3002\u201c\u9006\u5411\u5408\u6210\u662f\u6709\u673a\u5316\u5b66\u7684\u7ec8\u6781\u5b66\u79d1\uff0c\u5316\u5b66\u5bb6\u9700\u8981\u6570\u5e74\u624d\u80fd\u638c\u63e1\u5b83\u2014\u2014\u5c31\u5982\u540c\u4e0b\u68cb\u4e00\u6837\uff0c\u9664\u4e86\u5b66\u4e60\u4e13\u4e1a\u77e5\u8bc6\uff0c\u8fd8\u9700\u8981\u5f88\u597d\u7684\u76f4\u89c9\u548c\u521b\u9020\u6027\u3002\u201d\u8fd9\u662f\u8bba\u6587\u4f5c\u8005\u91c7\u8bbf\u65f6\u8bf4\u7684\u8bdd\uff0c\u800c\u901a\u8fc7\u9006\u5411\u5408\u6210\uff0c\u8d8a\u6765\u8d8a\u591a\u7684\u53cd\u5e94\u88ab\u4eba\u4eec\u638c\u63e1\u3002<\/p>\n \u56fd\u5185\u5173\u4e8e\u8fd9\u65b9\u9762\u7684\u7814\u7a76\u4e5f\u5728\u4e0d\u65ad\u8fdb\u5165\u767d\u70ed\u5316\u9636\u6bb5\uff0c\u524d\u4e0d\u4e45\u897f\u5b89\u4ea4\u5927\u5b59\u519b\u6559\u6388\u3001\u4e01\u5411\u4e1c\u6559\u6388\u56e2\u961f<\/strong>\u63d0\u51fa\u4e86\u4e00\u4e2a\u57fa\u4e8e\u673a\u5668\u5b66\u4e60\u6280\u672f\u7684\u6750\u6599\u8bbe\u8ba1\u65b9\u6cd5\uff0c\u5e76\u5e94\u7528\u4e8e\u52a0\u901f\u8bbe\u8ba1\u5f00\u53d1\u65b0\u578b\u538b\u7535\u6750\u6599\u3002\u8fd9\u4e00\u8bbe\u8ba1\u601d\u8def\u662f\u4e00\u4e2a\u7531\u6570\u636e\u91c7\u96c6\u3001\u7edf\u8ba1\u6a21\u578b\u3001\u5b9e\u9a8c\u8bbe\u8ba1\u3001\u7ed3\u679c\u53cd\u9988\u7ec4\u6210\u7684\u5faa\u73af\u56de\u8def\uff1b\u901a\u8fc7\u5bf9\u56de\u8def\u7684\u591a\u6b21\u5faa\u73af\uff0c\u5b9e\u73b0\u5bf9\u6750\u6599\u76ee\u6807\u6027\u80fd\u7684\u5feb\u901f\u4f18\u5316\u3002\u533a\u522b\u4e8e\u4ee5\u5f80\u4ee5\u9884\u6d4b\u7ed3\u679c\u4e3a\u5bfc\u5411\u7684\u5b9e\u9a8c\u8bbe\u8ba1\uff0c\u4e0a\u8ff0\u5faa\u73af\u6700\u5927\u7684\u4e0d\u540c\u4e4b\u5904\u5728\u4e8e\u5229\u7528\u9884\u6d4b\u7ed3\u679c\u7684\u4e0d\u786e\u5b9a\u6027\uff08uncertainty\uff09\u8fdb\u884c\u5b9e\u9a8c\u8bbe\u8ba1\uff0c\u4ec5\u4ec5\u901a\u8fc7\u4e09\u7ec4\u5b9e\u9a8c\u5c31\u6210\u529f\u5f00\u53d1\u4e86\u4e00\u79cd\u5177\u6709\u9ad8\u7535\u81f4\u5e94\u53d8\u7684\u65e0\u94c5\u538b\u7535\u6750\u6599\u3002\u540c\u65f6\uff0c\u672c\u6587\u8fd8\u6bd4\u8f83\u4e86\u4e0d\u540c\u7684\u5b9e\u9a8c\u8bbe\u8ba1\u7b56\u7565\uff0c\u53d1\u73b0\u5e73\u8861\u8003\u8651\u9884\u6d4b\u503c\u4e0e\u4e0d\u786e\u5b9a\u6027\u7684\u7b56\u7565\u5728\u6750\u6599\u5f00\u53d1\u4e2d\u66f4\u52a0\u9ad8\u6548\u3002\uff08Accelerated 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