{"id":152690,"date":"2018-09-04T06:31:32","date_gmt":"2018-09-03T22:31:32","guid":{"rendered":"\/\/m.iemloyee.com\/?p=152690"},"modified":"2018-09-04T21:43:38","modified_gmt":"2018-09-04T13:43:38","slug":"%e4%b8%9c%e5%8d%97%e5%a4%a7%e5%ad%a6%e7%8e%8b%e9%87%91%e5%85%b0%e6%95%99%e6%8e%88nature%e5%ad%90%e5%88%8a%ef%bc%9a%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e5%8a%a0%e9%80%9f%e8%ae%be%e8%ae%a1%e9%ab%98","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=152690","title":{"rendered":"\u4e1c\u5357\u5927\u5b66\u738b\u91d1\u5170\u6559\u6388Nature\u5b50\u520a\uff1a\u673a\u5668\u5b66\u4e60\u52a0\u901f\u8bbe\u8ba1\u9ad8\u6548\u7a33\u5b9a\u65e0\u94c5\u6709\u673a-\u65e0\u673a\u6742\u5316\u9499\u949b\u77ff"},"content":{"rendered":"

\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n

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\n \u9499\u949b\u77ff\u662f\u4e00\u79cd\u7528\u9014\u5e7f\u6cdb\u7684\u529f\u80fd\u6750\u6599\uff0c\u867d\u7136ML\u6280\u672f\u4e3a\u8bbe\u8ba1\u65e0\u673a\u9499\u949b\u77ff\u6750\u6599\u63d0\u4f9b\u4e86\u601d\u8def\uff0c\u4f46\u5176\u5728\u6709\u673a-\u65e0\u673a\u6742\u5316\u9499\u949b\u77ff\uff08HOIPs\uff09\u9886\u57df\u7684\u5e94\u7528\u8fd8\u9c9c\u6709\u62a5\u9053\u3002HOIPs\u662f\u4e00\u79cd\u6781\u5177\u524d\u666f\u7684\u5149\u7535\u6750\u6599\uff0c\u5176\u6700\u663e\u8457\u7684\u4f18\u70b9\u5305\u62ec\u9ad8\u529f\u7387\u8f6c\u6362\u6548\u7387\uff08PCE\uff09\u3001\u6613\u5408\u6210\u4ee5\u53ca\u53ef\u8c03\u7684\u5e26\u9699\u7b49\u3002\u4f46\u5b58\u5728\u4e24\u4e2a\u5173\u952e\u7684\u4e0d\u8db3\u9650\u5236\u4e86HOIPs\u7684\u5546\u4e1a\u5e94\u7528\uff0c\u5176\u4e2d\u4e4b\u4e00\u4fbf\u662f\u6bd2\u6027\uff08\u8fd9\u4e5f\u662f\u4e00\u4e2a\u4e25\u91cd\u7684\u95ee\u9898\uff09\uff0c\u4e3b\u8981\u662f\u6750\u6599\u4e2d\u542b\u6709\u94c5\uff08Pb\uff09\u5143\u7d20\uff0c\u5176\u6b21\u662f\u73af\u5883\u7a33\u5b9a\u6027\u8f83\u5dee\u3002\u56e0\u6b64\uff0c\u8bbe\u8ba1\u5177\u6709\u9ad8PCE\u4e14\u5728\u7a7a\u6c14\u4e2d\u6301\u7eed\u7a33\u5b9a\u7684\u65e0\u94c5\u5316HOIPs\u81f3\u5173\u91cd\u8981\u3002<\/p>\n

\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n

\u4e1c\u5357\u5927\u5b66\u738b\u91d1\u5170\u6559\u6388\uff08\u901a\u8baf\u4f5c\u8005\uff09<\/strong>\u7b49\u4eba\u57fa\u4e8eML\u6280\u672f\u548cDFT\u8ba1\u7b97\u5f00\u53d1\u4e86\u4e00\u79cd\u9776\u5411\u9a71\u52a8\u6cd5\u7528\u4e8e\u53d1\u73b0\u7a33\u5b9a\u7684\u65e0\u94c5HOIPs\u3002\u7814\u7a76\u4eba\u5458\u4ece212\u4e2a\u5df2\u62a5\u9053\u7684HOIPs\u5e26\u9699\u503c\u4e2d\u8bad\u7ec3ML\u6a21\u578b\uff0c\u7136\u540e\u6210\u529f\u5730\u4ece5158\u79cd\u672a\u5f00\u53d1\u7684\u6f5c\u5728HOIPs\u4e2d\u7b5b\u9009\u51fa\u516d\u79cd\u5177\u6709\u9002\u5f53\u592a\u9633\u80fd\u5e26\u9699\u548c\u5ba4\u6e29\u70ed\u7a33\u5b9a\u6027\u7684\u6b63\u4ea4\u65e0\u94c5HOIPs\uff0c\u5176\u4e2d\u4e24\u79cd\u5728\u53ef\u89c1\u533a\u57df\u5177\u6709\u76f4\u63a5\u5e26\u9699\u548c\u4f18\u5f02\u7684\u73af\u5883\u7a33\u5b9a\u6027\u3002\u4e4b\u540e\uff0c\u901a\u8fc7ML\u6570\u636e\u6316\u6398\u51fa\u4e86\u4e00\u79cdHOIPs\u5e26\u9699\u7684\u7d27\u5bc6\u6027\u7ed3\u6784-\u6027\u8d28\u5173\u7cfb\uff0c\u53d1\u73b0\u5f71\u54cd\u7406\u60f3HOIPs\u592a\u9633\u80fd\u7535\u6c60\u6027\u80fd\u7684\u56e0\u7d20\u5305\u62ec\u5bb9\u5fcd\u56e0\u5b50\u3001\u516b\u9762\u4f53\u56e0\u5b50\u3001\u91d1\u5c5e\u7535\u8d1f\u6027\u4ee5\u53ca\u6709\u673a\u5206\u5b50\u7684\u6781\u5316\u7387\u3002\u6700\u540e\uff0c\u8be5\u65b9\u6cd5\u80fd\u591f\u5feb\u901f\u5b9e\u73b0\u9ad8\u7cbe\u5ea6\u7b5b\u9009\uff0c\u53ef\u5e7f\u6cdb\u5e94\u7528\u4e8e\u529f\u80fd\u6750\u6599\u8bbe\u8ba1\u3002\u8be5\u6210\u679c\u4ee5\u9898\u4e3a\u201cAccelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning<\/strong>\u201d\u53d1\u8868\u4e8e\u8457\u540d\u671f\u520aNature Communications<\/strong>\u3002<\/p>\n

\u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/strong><\/p>\n

\u56fe\u4e00 \u65e0\u94c5HOIPs\u7684\u8bbe\u8ba1\u6846\u67b6<\/strong><\/p>\n

\"\"
\n \u7ed3\u5408ML\u548cDFT\u7684\u6750\u6599\u8bbe\u8ba1\u6846\u67b6\u7528\u4e8e\u9ad8\u6548\u641c\u5bfb\u5177\u6709\u9002\u5f53\u5e26\u9699\u7684\u7a33\u5b9a\u65e0\u94c5\u5316HOIPs\uff0c\u84dd\u6846\u4ee3\u8868\u7531\u5df2\u62a5\u9053\u8fc7\u7684HOIP\u6570\u636e\u8bad\u7ec3ML\u6a21\u578b\u7684\u6750\u6599\u7b5b\u9009\u8fc7\u7a0b\uff0c\u4e4b\u540e\uff0c\u5229\u7528DFT\u8fdb\u4e00\u6b65\u8ba1\u7b97\u8fd9\u4e9b\u5019\u9009\u6750\u6599\u7684\u7535\u5b50\u6027\u8d28\u5e76\u8bc4\u4f30\u5176\u7a33\u5b9a\u6027\uff0c\u5982\u7eff\u6846\u6240\u793a<\/p>\n

\u56fe\u4e8c \u7528\u4e8e\u8bad\u7ec3\u548c\u6d4b\u8bd5HOIPs\u7684\u8f93\u5165\u6570\u636e<\/strong><\/p>\n

\"\"
\n \uff08a\uff09212\u79cd\u9ad8\u901a\u91cfHOIPs\u7ed3\u6784\uff0c\u5c0611\u79cd\u6709\u673a\u5c0f\u5206\u5b50\uff08A\u4f4d\u70b9\uff09\u4e0e32\u79cd\u4e8c\u4ef7\u91d1\u5c5e\u79bb\u5b50\uff08B\u4f4d\u70b9\uff09\u7ed3\u5408\u7ec4\u6210ML\u6a21\u578b\u7684\u8f93\u5165\u6570\u636e\u96c6\uff0cX\u662f\u5178\u578b\u7684\u5364\u5316\u7269
\n \uff08b\uff09HOIPs\u7684\u5bb9\u5fcd\u56e0\u5b50\u548c\u5e26\u9699\u5173\u7cfb\u5728\u8bad\u7ec3\uff08\u84dd\u70b9\uff09\u548c\u6d4b\u8bd5\uff08\u7ea2\u70b9\uff09\u4e2d\u7684\u6570\u636e\u53ef\u89c6\u5316\uff0c\u6574\u4e2a\u6570\u636e\u96c6\u5305\u62ec\u91d1\u5c5e\u3001\u534a\u5bfc\u4f53\u548c\u7edd\u7f18\u4f53<\/p>\n

\u56fe\u4e09 \u6240\u9009\u7279\u5f81\u7684\u91cd\u8981\u6027\u548c\u76f8\u5173\u6027<\/strong><\/p>\n

\"\"
\n \uff08a\uff09\u4f7f\u7528GBR\u7b97\u6cd5\u5bf914\u79cd\u9009\u5b9a\u7684\u7279\u5f81\u8fdb\u884c\u6392\u5e8f
\n \uff08b\uff09HOIPs\u6240\u9009\u7279\u5f81\u4e2d\u7684\u76ae\u5c14\u900a\u76f8\u5173\u7cfb\u6570\u77e9\u9635\u70ed\u5ea6\u56fe<\/p>\n

\u56fe\u56db ML\u6a21\u578b\u7684\u7ed3\u6784\u4e0e\u89c1\u89e3<\/strong><\/p>\n

\"\"
\n \uff08a\uff09\u6d4b\u8bd5\u5e26\u9699\u548c\u9884\u6d4b\u5e26\u9699\u7684\u62df\u5408\u7ed3\u679c\uff0c\u8ba1\u7b97\u51b3\u5b9a\u7cfb\u6570\uff08R2\uff09\u3001\u76ae\u5c14\u900a\u7cfb\u6570\uff08r\uff09\u548c\u5747\u65b9\u5dee\uff08MSE\uff09\u4ee5\u8bc4\u4f30\u9884\u6d4b\u7684\u8bef\u5dee\uff0c\u5b50\u56fe\u662f\u5bf9\u6570\u636e\u8fdb\u884c5\u6b21\u4ea4\u53c9\u9a8c\u8bc1\u5206\u5272\u65f6\u6a21\u578b\u7cbe\u5ea6\u7684\u6536\u655b\u6027
\n \uff08b\uff09\u5bf9\u6765\u81ea\u8bad\u7ec3ML\u6a21\u578b\u7684\u9884\u6d4b\u6570\u636e\u96c6\u5e26\u9699\u7684\u5bb9\u5fcd\u56e0\u5b50\u6563\u70b9\u56fe\uff08\u84dd\u8272\u3001\u7ea2\u8272\u548c\u6df1\u7070\u8272\u70b9\u5206\u522b\u4ee3\u8868\u8bad\u7ec3\u3001\u6d4b\u8bd5\u548c\u9884\u6d4b\u96c6\uff09
\n \u6240\u6709\u6f5c\u5728HOIPs\u7684\uff08c\uff09\u5bb9\u5fcd\u56e0\u5b50\u3001\uff08d\uff09\u516b\u9762\u4f53\u56e0\u7d20\u3001\uff08e\uff09A-\u4f4d\u70b9\u79bb\u5b50\u7684\u79bb\u5b50\u6781\u5316\u7387\u548c\uff08f\uff09B\u4f4d\u70b9\u79bb\u5b50\u7684\u7535\u8d1f\u6027\u4e0e\u9884\u6d4b\u5e26\u9699\u5173\u7cfb\u7684\u6570\u636e\u53ef\u89c6\u5316\uff0c\u865a\u7ebf\u6846\u8868\u793a\u6bcf\u4e2a\u7279\u5f81\u7684\u9002\u5f53\u8303\u56f4<\/p>\n

\u56fe\u4e94 \u4e0eDFT\u8ba1\u7b97\u7684\u5bf9\u6bd4<\/strong><\/p>\n

\"\"
\n \uff08a\uff09\u516d\u79cd\u7b5b\u9009\u9a8c\u8bc1\u7684HOIPs\u5728ML\u9884\u6d4b\u548cDFT\u8ba1\u7b97\u7ed3\u679c\u4e4b\u95f4\u7684\u6bd4\u8f83
\n DFT\u8ba1\u7b97\u7684\uff08b\uff09\u4f18\u5316\u7ed3\u6784\u3001\uff08c\uff09\u80fd\u5e26\u7ed3\u6784\u3001\uff08d\uff09\u7535\u5b50\u6295\u5f71\u6001\u5bc6\u5ea6\u4ee5\u53ca\uff08e\uff09\u5728300 K\u4e0b\uff0c\u5bf9C2H5OSnBr3\u548cC2H6NSnBr3\u8fdb\u884c5 ps\u7684AIMD\u6a21\u62df\u7684\u603b\u80fd\u91cf\uff0c\uff08d\uff09\u4e2d\u7684\u5b50\u56fe\u662f\u9760\u8fd1\u8d39\u7c73\u80fd\u7ea7\u7684\u6295\u5f71\u6001\u5bc6\u5ea6<\/p>\n

\u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n

\u4e0d\u540c\u4e8e\u90a3\u4e9b\u9700\u8981\u5728DFT\u6c34\u5e73\u4e0a\u641c\u5bfb\u6574\u4e2a\u5316\u5b66\u7a7a\u95f4\u7684\u9ad8\u901a\u91cf\u7b5b\u9009\u65b9\u6cd5\uff0c\u76ee\u524d\u7684ML\u548cDFT\u7ec4\u5408\u65b9\u6848\u53ea\u9700\u5728DFT\u6c34\u5e73\u4e0a\u8ba1\u7b97\u6700\u5177\u524d\u666f\u7684HOIPs\uff0c\u8fd9\u6837\u53ef\u4ee5\u6781\u5927\u5730\u8282\u7701\u8ba1\u7b97\u8d44\u6e90\u3002\u6ce8\u610f\uff0c\u4e0a\u9762\u63d0\u5230\u7684\u7b5b\u9009\u975e\u5e38\u4e25\u683c\uff0c\u4e8b\u5b9e\u4e0a\uff0c\u5176\u7b5b\u9009\u6761\u4ef6\u53ef\u4ee5\u6839\u636e\u76ee\u6807\u8fdb\u884c\u8c03\u6574\u4ee5\u627e\u5230\u9002\u5408\u5b9e\u9a8c\u5408\u6210\u7684\u5019\u9009\u6750\u6599\u3002\u672c\u6587\u63d0\u51fa\u7684\u9776\u5411\u9a71\u52a8\u6cd5\u514b\u670d\u4e86\u4f20\u7edf\u8bd5\u9519\u6cd5\u7684\u4e3b\u8981\u969c\u788d\uff0c\u540c\u65f6\uff0c\u7531\u4e8e\u8fd9\u79cdML\u6280\u672f\u91c7\u7528\u4e00\u79cd\u57fa\u4e8eGBR\u7b97\u6cd5\u7684\u201c\u672b\u4f4d\u6dd8\u6c70\u201d\u7279\u5f81\u9009\u62e9\u7a0b\u5e8f\uff0c\u56e0\u6b64\u5176\u4e0d\u4ec5\u53ef\u4ee5\u77ac\u95f4\u8fbe\u5230DFT\u7cbe\u5ea6\uff08\u751a\u81f3\u5feb\u4e8e\u795e\u7ecf\u7f51\u7edc\u7b97\u6cd5\uff09\uff0c\u800c\u4e14\u9002\u7528\u4e8e\u5c0f\u6570\u636e\u96c6\u3002\u8fd9\u4e5f\u5c31\u610f\u5473\u7740\u53ef\u4ee5\u4f7f\u7528\u76f8\u5bf9\u8f83\u5c0f\u7684\u6570\u636e\u96c6\u6765\u5b9e\u73b0\u51c6\u786e\u7684\u9884\u6d4b\u3002\u5982\u679c\u8ba1\u7b97\u6216\u5b9e\u9a8c\u7684\u6750\u6599\u6570\u636e\u8db3\u4ee5\u8bad\u7ec3ML\u6a21\u578b\uff0c\u8be5\u65b9\u6cd5\u4e5f\u9002\u7528\u4e8e\u5176\u4ed6\u529f\u80fd\u6750\u6599\u7684\u8bbe\u8ba1\u4e0e\u53d1\u73b0\u3002<\/p>\n

\u6587\u732e\u8fde\u63a5\uff1aAccelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning<\/a><\/strong>\uff08Nature Communications, 2018, DOI: 10.1038\/s41467-018-05761-w\uff09<\/p>\n

\u3010\u4f5c\u8005\u7b80\u4ecb\u3011<\/strong><\/p>\n

\u738b\u91d1\u5170\u6559\u6388\u73b0\u4efb\u804c\u4e8e\u4e1c\u5357\u5927\u5b66\u7269\u7406\u5b66\u9662\uff0c\u535a\u58eb\u751f\u5bfc\u5e08\uff0c\u56fd\u5bb6\u6770\u51fa\u9752\u5e74\u57fa\u91d1\u83b7\u5f97\u8005\uff082015\uff09\u3001\u6c5f\u82cf\u7701\u201c333\u9ad8\u5c42\u6b21\u4eba\u624d\u652f\u6301\u8ba1\u5212\u201d\u7b2c\u4e8c\u5c42\u6b21\u83b7\u5f97\u8005\uff082016\uff09\u3001\u56fd\u52a1\u9662\u7279\u6b8a\u6d25\u8d34\u83b7\u5f97\u8005\uff082018\uff09\u3002\u957f\u671f\u4ece\u4e8b\u4f4e\u7ef4\u6750\u6599\u7ed3\u6784\u4e0e\u7269\u7406\u5316\u5b66\u6027\u8d28\u7684\u7406\u8bba\u7814\u7a76\u5de5\u4f5c\uff0c\u4e3b\u6301\u591a\u9879\u56fd\u5bb6\u81ea\u7136\u79d1\u5b66\u57fa\u91d1\u4e0e\u56fd\u5bb6\u91cd\u70b9\u7814\u53d1\u8ba1\u5212\u3002\u53d1\u8868SCI\u8bba\u6587180\u4f59\u7bc7\uff0c\u5f71\u54cd\u56e0\u5b5010\u4ee5\u4e0a\u8bba\u658730\u4f59\u7bc7\uff0c\u5176\u4e2dScience 1\u7bc7\uff0cNat. Commun. 7\u7bc7\uff0cJ. Am. Chem. Soc. 5 \u7bc7\uff0cAngew. Chem. Int. Ed. 5 \u7bc7\uff08\u5c01\u9762\u70ed\u70b9\u6587\u7ae01\u7bc7\uff09\uff0cNano Lett\/ACS Nano\/Adv. Mater. 13\u7bc7\uff0c\u53d7\u9080\u64b0\u5199\u82f1\u6587\u7efc\u8ff03\u7bc7\u3002\u5f15\u7528\u8d85\u8fc76400\u6b21\uff0cH-index 42\uff0c\u8fde\u7eed\u56db\u5e74\u5165\u9009\u201cElsevier\u4e2d\u56fd\u9ad8\u88ab\u5f15\u5b66\u8005\u540d\u5355\uff082014-2017\uff09\u201d\u3002<\/p>\n

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