{"id":180293,"date":"2019-07-14T06:30:30","date_gmt":"2019-07-13T22:30:30","guid":{"rendered":"\/\/m.iemloyee.com\/?p=180293"},"modified":"2019-07-13T23:11:56","modified_gmt":"2019-07-13T15:11:56","slug":"nature%e7%b3%bb%e5%88%97%e4%b8%b2%e8%ae%b2%ef%bc%9a%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0-%e7%a0%94%e7%a9%b6%e6%9d%90%e6%96%99%e7%a7%91%e5%ad%a6%e7%9a%84%e6%96%b0%e5%85%b4%e5%88%a9","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=180293","title":{"rendered":"Nature\u7cfb\u5217\u4e32\u8bb2\uff1a\u673a\u5668\u5b66\u4e60 \u2014\u2014 \u7814\u7a76\u6750\u6599\u79d1\u5b66\u7684\u65b0\u5174\u5229\u5668"},"content":{"rendered":"

2016-2017\u5e74\uff0cAlphaGo\u6a2a\u626b\u5168\u4e16\u754c\u56f4\u68cb\u9ad8\u624b\uff0c\u5145\u5206\u8ba9\u4eba\u4eec\u9886\u7565\u5230\u4eba\u5de5\u667a\u80fd\u6280\u672f\u7684\u5de8\u5927\u53d1\u5c55\u6f5c\u529b\u3002\u76ee\u524d\uff0c\u673a\u5668\u5b66\u4e60\u5df2\u5e7f\u6cdb\u5e94\u7528\u4e8e\u8ba1\u7b97\u673a\u89c6\u89c9\u3001\u81ea\u7136\u8bed\u8a00\u5904\u7406\u3001\u6570\u636e\u6316\u6398\u3001\u673a\u5668\u4eba\u5e94\u7528\u7b49\u8bf8\u591a\u9886\u57df\uff0c\u611f\u53d7\u5230\u673a\u5668\u5b66\u4e60\u7684\u5f3a\u5927\u9b45\u529b\uff0c\u6750\u6599\u5b66\u5bb6\u81ea\u7136\u4e5f\u4e0d\u80fd\u9519\u8fc7\u8fd9\u4e2a\u9ad8\u7aef\u5927\u6c14\u4e0a\u6863\u6b21\u7684\u795e\u5175\u5229\u5668\u3002\u4e8b\u5b9e\u4e0a\uff0c\u76ee\u524d\u673a\u5668\u5b66\u4e60\u5df2\u88ab\u7814\u7a76\u4eba\u5458\u7528\u6765\u8fdb\u884c\u6750\u6599\u7684\u7814\u7a76\u548c\u8bbe\u8ba1\u3002\u672c\u6587\u68b3\u7406\u4e86\u8fd1\u51e0\u5e74Nature\u7cfb\u5217\u671f\u520a\u4e0a\u673a\u5668\u5b66\u4e60\u4e0e\u6750\u6599\u79d1\u5b66\u7684\u8054\u59fb\uff0c\u4e14\u770b\u673a\u5668\u5b66\u4e60\u5982\u4f55\u5728\u6750\u6599\u9886\u57df\u5927\u663e\u8eab\u624b\uff01<\/p>\n

1.\u673a\u5668\u5b66\u4e60\u7b5b\u9009\u7535\u50ac\u5316\u5242<\/strong><\/p>\n

\u4ec5\u4f9d\u9760\u4eba\u529b\u5728\u5de8\u5927\u7684\u6750\u6599\u4f53\u7cfb\u4e2d\u7b5b\u9009\u9ad8\u6548\u4e8c\u6c27\u5316\u78b3\u8fd8\u539f\u53cd\u5e94\uff08CO2<\/sub>RR\uff09\u548c\u6790\u6c22\u53cd\u5e94\uff08HER\uff09\u7535\u50ac\u5316\u5242\u6781\u4e3a\u56f0\u96be\uff0c\u5361\u5185\u57fa\u6885\u9686\u5927\u5b66\u7684Kevin Tran\u548cZachary W. Ulissi\u8bbe\u8ba1\u4e86\u5168\u81ea\u52a8\u5316\u7684\u7b5b\u9009\u65b9\u6cd5\uff0c\u7ed3\u5408\u673a\u5668\u5b66\u4e60\u548cDFT\u8ba1\u7b97\uff0c\u81ea\u52a8\u641c\u7d22\u91d1\u5c5e\u95f4\u5316\u5408\u7269\u7684\u5404\u79cd\u8868\u9762\u6d3b\u6027\u4f4d\u70b9\u5bf9CO\u53caH\u7684\u5438\u9644\u80fd\uff0c\u4ece\u800c\u9884\u6d4b\u5177\u5907\u9ad8\u53cd\u5e94\u6d3b\u6027\u7684\u53cc\u91d1\u5c5e\u7535\u50ac\u5316\u5242\u3002\u4ed6\u4eec\u572831\u79cd\u5143\u7d20\u4e2d\uff08\u5305\u62ec50%\u7684d\u533a\u5143\u7d20\u548c33%\u7684p\u533a\u5143\u7d20\uff09\uff0c\u7b5b\u9009\u51fa54\u79cd\u5408\u91d1\u53ca\u76f8\u5e94131\u79cd\u8868\u9762\u4f4d\u70b9\u9002\u7528\u4e8eCO2<\/sub>\u8fd8\u539f\uff0c102\u79cd\u5408\u91d1\u53ca\u76f8\u5e94258\u79cd\u8868\u9762\u4f4d\u70b9\u9002\u7528\u4e8eHER\u3002(1)<\/sup><\/p>\n

\u56fe 1\u00a0\u673a\u5668\u5b66\u4e60\u7b5b\u9009\u7535\u50ac\u5316\u5242\u6d41\u7a0b\u793a\u610f\u56fe<\/p>\n

\"\" \u00a0\u00a0\u00a0<\/p>\n

\u4f5c\u8005\u91c7\u7528\u56fe1\u6240\u793a\u7684\u5de5\u4f5c\u6d41\u7a0b\uff0c\u4f7f\u7528\u673a\u5668\u5b66\u4e60\u6a21\u578b\u4ece\u65e0\u9650\u5927\u7684\u8bbe\u8ba1\u7a7a\u95f4\u4e2d\u9884\u6d4b\u5177\u6709\u6700\u4f18\u6d3b\u6027\u7684\u91d1\u5c5e\u95f4\u5316\u5408\u7269\u53ca\u76f8\u5e94\u8868\u9762\u6d3b\u6027\u4f4d\u70b9\uff0c\u5e76\u901a\u8fc7\u81ea\u52a8\u5316\u7684DFT\u7b97\u6cd5\u8ba1\u7b97\u8fd9\u4e9b\u4f4d\u70b9\u5bf9CO\u548cH\u7684\u5438\u9644\u80fd\uff08\u5177\u6709\u6700\u4f73\u5438\u9644\u80fd\u7684\u4f4d\u70b9\u50ac\u5316\u6d3b\u6027\u66f4\u9ad8\uff0cCO2<\/sub>\u8fd8\u539f\u7535\u50ac\u5316\u5242\u6700\u4f73CO\u5438\u9644\u80fd\u4e3a-0.67eV\uff0cHER\u7535\u50ac\u5316\u5242\u6700\u4f73H\u5438\u9644\u80fd\u4e3a-0.27eV\uff09\uff0c\u8ba1\u7b97\u6240\u5f97\u7684\u6570\u636e\u5b58\u5165\u6570\u636e\u96c6\u540e\u7ee7\u7eed\u7528\u4e8e\u8bad\u7ec3\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff0c\u5f62\u6210\u673a\u5668\u5b66\u4e60\u7b5b\u9009\u50ac\u5316\u5242-\u81ea\u52a8DFT\u8ba1\u7b97\u9a8c\u8bc1-\u673a\u5668\u5b66\u4e60\u6a21\u578b\u518d\u8bad\u7ec3\u7684\u95ed\u5408\u53cd\u9988\u5faa\u73af\u8fc7\u7a0b\uff0c\u4ea7\u751f\u7684\u6570\u636e\u5e93\u53ef\u4ee5\u81ea\u52a8\u8fde\u7eed\u589e\u957f\uff0c\u65e0\u9700\u4eba\u5de5\u5e72\u6d89\u3002<\/p>\n

\u56fe 2\u00a0\u5438\u9644\u4f4d\u70b9\u201c\u6307\u7eb9\u201d<\/p>\n

\"\"<\/p>\n

\u8be5\u6d41\u7a0b\u7684\u5b9e\u73b0\u4f9d\u9760\u4ee5\u4e0b\u6b65\u9aa4\uff0c\u5176\u4e00\u8981\u751f\u6210\u5438\u9644\u4f4d\u70b9\u7684\u641c\u7d22\u7a7a\u95f4\uff0c\u4f5c\u8005\u4ece\u4e00\u4e2a\u6750\u6599\u6570\u636e\u5e93(Material Project)\u4e2d\u83b7\u5f97\u4e861499\u79cd\u91d1\u5c5e\u95f4\u5316\u5408\u7269\u6750\u6599\uff0c\u91c7\u7528pymatgen\uff08Python Materials Genomic\uff0c\u4e00\u4e2a\u7a33\u5b9a\u7684\u3001\u5f00\u6e90\u7684\u7528\u4e8e\u6750\u6599\u5206\u6790\u7684Python\u5e93\uff09\u679a\u4e3e\u6bcf\u79cd\u6750\u6599\u7684\u8868\u9762\uff0c\u8fdb\u4e00\u6b65\u7528\u4e09\u89d2\u5256\u5206\u7b97\u6cd5\u679a\u4e3e\u6bcf\u4e2a\u8868\u9762\u4e0a\u7684\u5438\u9644\u4f4d\u70b9\uff0c\u4ece\u800c\u83b7\u5f97\u4e86\u5438\u9644\u4f4d\u70b9\u7684\u641c\u7d22\u7a7a\u95f4\uff1b\u5176\u4e8c\u662f\u5438\u9644\u4f4d\u70b9\u7684\u6570\u503c\u5316\u63cf\u8ff0\uff0c\u5438\u9644\u4f4d\u70b9\u5b9e\u9645\u662f\u6307\u8be5\u4f4d\u70b9\u5904\u7684\u539f\u5b50\u6392\u5217\u72b6\u51b5\uff0c\u56e0\u6b64\uff0c\u4f5c\u8005\u7528\u5438\u9644\u4f4d\u70b9\u5904\u539f\u5b50\u7684\u539f\u5b50\u5e8f\u6570\uff08Z\uff09\uff0c\u7535\u8d1f\u6027\uff08c\uff09\uff0c\u539f\u5b50\u6570\uff08CN\uff09\uff0c\u8be5\u5143\u7d20\u4e0e\u5438\u9644\u7269\u7684\u4e2d\u95f4\u5438\u9644\u80fd\uff08DE\uff09\u7b49\u4fe1\u606f\uff0c\u6784\u5efa\u4e86\u63cf\u8ff0\u5438\u9644\u4f4d\u70b9\u7684\u6570\u5b57\u201c\u6307\u7eb9\u201d\uff0c\u7528\u4e8e\u8bad\u7ec3\u673a\u5668\u5b66\u4e60\u6a21\u578b\u53ca\u9884\u6d4b\u4f4d\u70b9\u7684\u5438\u9644\u80fd\u3002\u5176\u4e09\u662f\u5b66\u4e60\u6a21\u578b\u7684\u9009\u62e9\u548c\u8bad\u7ec3\uff0c\u4f5c\u8005\u91c7\u7528TPOT\u5de5\u5177\uff08\u4e00\u4e2apython\u673a\u5668\u5b66\u4e60\u5de5\u5177\uff0c\u80fd\u591f\u81ea\u52a8\u9009\u62e9\u6700\u4f18\u6a21\u578b\u548c\u53c2\u6570\uff09\u6765\u9009\u62e9\u6a21\u578b\uff0c\u5e76\u5bf9\u8be5\u6a21\u578b\u9884\u6d4b\u7684\u6700\u4f18\u7ed3\u5408\u80fd\u7684\u8868\u9762\u8fdb\u884cDFT\u8ba1\u7b97\u9a8c\u8bc1\uff0c\u5b8c\u6210\u4e86\u517142785\u6b21DFT\u8fd0\u7b97\u3002\u4f5c\u8005\u5728\u4e24\u5e74\u5185\u4e0d\u65ad\u8bad\u7ec3\u8be5\u6a21\u578b\uff0c\u4f18\u5316\u4e86\u6a21\u578b\u9884\u6d4b\u7684\u51c6\u786e\u7387\uff0c\u8fd8\u5c06\u6a21\u578b\u641c\u7d22\u7a7a\u95f4\u4ece20\u79cd\u5143\u7d20\u589e\u52a0\u523031\u79cd\u5143\u7d20\uff0c\u9884\u6d4b\u5f97\u5230\u4e86\u4e00\u7cfb\u5217\u91d1\u5c5e\u95f4\u5316\u5408\u7269\u5bf9CO\u548cH\u7684\u5438\u9644\u80fd\uff0c\u5305\u62ec19644\u4e2a\u4f4d\u70b9\u7684CO\u5438\u9644\u80fd\u53ca23414\u4e2a\u4f4d\u70b9\u7684H\u5438\u9644\u80fd\uff0c\u5982\u56fe3\u6240\u793a\u3002<\/p>\n

\u56fe 3\u00a0\u673a\u5668\u5b66\u4e60\u4f18\u9009\u7684\u53cc\u91d1\u5c5e\u7535\u50ac\u5316\u5242<\/p>\n

\"\"<\/p>\n

2.\u673a\u5668\u5b66\u4e60\u8f85\u52a9\u8bbe\u8ba1\u9ad8\u6548\u6709\u673a\u53d1\u5149\u4e8c\u6781\u7ba1<\/strong><\/p>\n

OLED\u5229\u7528\u7eff\u3001\u7ea2\u548c\u84dd\u8272\u5b50\u50cf\u7d20\u5236\u9020\u6240\u6709\u5c4f\u5e55\u4e0a\u8089\u773c\u53ef\u89c1\u7684\u989c\u8272\u3002\u4f46OLED\u7684\u4f4e\u7a33\u5b9a\u6027\u548c\u84dd\u5149\u6750\u6599\u4e0d\u8db3\u7b49\u7f3a\u70b9\uff0c\u4f7f\u5f97\u8981\u751f\u4ea7\u80fd\u591f\u53d1\u51fa\u84dd\u5149\u7684OLED\u76f8\u5f53\u56f0\u96be\uff0c\u76ee\u524dOLED\u7684\u5236\u9020\u5546\u4e3b\u8981\u4f9d\u9760\u5236\u9020\u6709\u673a\u91d1\u5c5e\u9519\u5408\u7269\u5206\u5b50\uff0c\u5229\u7528\u94f1\u7b49\u8d35\u91d1\u5c5e\u7684\u78f7\u5149\u52a0\u5f3a\u5206\u5b50\u6765\u8fbe\u6210\u84dd\u5149\u6548\u679c\u3002\u54c8\u4f5b\u5927\u5b66\u7684Aspuru-Guzik\u56e2\u961f\u5e0c\u671b\u80fd\u591f\u5b8c\u5168\u4f7f\u7528\u6709\u673a\u5206\u5b50\u5236\u9020OLED\uff0c\u5b83\u4eec\u5f00\u53d1\u51fa\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\uff0c\u572816\u4ebf\u4e2a\u6f5c\u5728\u5206\u5b50\u7684\u6570\u636e\u5e93\u4e2d\uff0c\u9884\u6d4b\u53ef\u7528\u4e8eOLED\u7684\u6709\u673a\u5206\u5b50\uff0c\u5e76\u7528\u9884\u6d4b\u7684\u5206\u5b50\u6210\u529f\u5236\u5907\u6027\u80fd\u4f18\u5f02\u7684OLED\u5668\u4ef6\u3002\u8fd9\u79cd\u7ed3\u5408\u7406\u8bba\u8ba1\u7b97\uff0c\u673a\u5668\u5b66\u4e60\uff0c\u5316\u5b66\u5236\u5907\u7684\u7814\u53d1\u6d41\u7a0b\uff0c\u80fd\u591f\u663e\u8457\u964d\u4f4e\u7814\u7a76\u6210\u672c\u3002(2)<\/sup><\/p>\n

\u56fe 4\u00a0\u673a\u5668\u5b66\u4e60\u7b5b\u9009\u6d41\u7a0b\u56fe\uff08\u5de6\uff09\u53ca\u91cf\u5b50\u5316\u5b66\u8ba1\u7b97\u4f9d\u8d56\u6811\uff08\u53f3\uff09<\/p>\n

\"\"<\/p>\n

\u4f5c\u8005\u9996\u5148\u7ed3\u5408\u673a\u5668\u5b66\u4e60\u6280\u672f\u548c\u91cf\u5b50\u5316\u5b66\u8ba1\u7b97\u6765\u7b5b\u9009\u6709\u673a\u5206\u5b50\uff0c\u5982\u56fe4\u6240\u793a\u3002\u673a\u5668\u5b66\u4e60\u65b9\u9762\uff0c\u5148\u4ece\u9884\u5148\u751f\u6210\u768416\u4ebf\u4e2a\u5206\u5b50\u4e2d\u968f\u673a\u6311\u9009\u51fa4\u4e07\u4e2a\u5019\u9009\u8005\uff0c\u901a\u8fc7TD-DFT\u6a21\u62df\u8ba1\u7b97\u4e86\u5b83\u4eec\u7684kTADF<\/sub>\uff0c\u5e76\u4ee5\u8fd9\u4e9b\u8ba1\u7b97\u6570\u636e\u4f5c\u4e3a\u8bad\u7ec3\u96c6\uff0c\u91c7\u7528\u795e\u7ecf\u7f51\u7edc\u6a21\u578b\u6765\u8bad\u7ec3\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff0c\u9884\u6d4b\u6240\u6709\u5206\u5b50\u7684kTADF<\/sub>\u3002\u91cf\u5b50\u5316\u5b66\u8ba1\u7b97\u65b9\u9762\uff0c\u901a\u8fc7\u8ba1\u7b97\u5019\u9009f\u548cDEST<\/sub>\u6765\u786e\u5b9a\u6700\u4f18\u6027\u80fd\u7684\u5206\u5b50\uff0c\u5176\u4e2df >0.1\u4e14EST<\/sub>< 0.15 eV\u7684\u5206\u5b50\u7ea6\u6709900\u79cd\uff0c f > 0.05\u4e14EST <\/sub><0.175 eV\u7ea6\u67093000\u79cd\u3002<\/p>\n

\u7ed3\u5408\u673a\u5668\u5b66\u4e60\u548c\u91cf\u5b50\u5316\u5b66\u8ba1\u7b97\u7684\u7ed3\u679c\uff0c\u53ef\u4ee5\u5f97\u5230\u5c06\u8fd12500\u79cd\u5019\u9009\u5206\u5b50\uff0c\u7814\u7a76\u4eba\u5458\u4eec\u5728\u8003\u8651\u6027\u80fd\u3001\u65b0\u9896\u6027\u3001\u5408\u6210\u96be\u5ea6\u7684\u57fa\u7840\u4e0a\u6295\u7968\u51b3\u5b9a\u6700\u7ec8\u7528\u4e8e\u8bbe\u8ba1\u5668\u4ef6\u7684\u5206\u5b50\u3002\u6700\u7ec8\u5408\u6210\u4e86\u5982\u56fe5\u6240\u793a\u7684\u51e0\u79cd\u5206\u5b50\uff0c\u5e76\u6784\u7b51\u4e86\u76f8\u5e94\u7684\u5668\u4ef6\u6d4b\u8bd5\u5176\u6027\u80fd\uff0c\u6240\u5f97\u5668\u4ef6EQE\u6700\u9ad8\u53ef\u8fbe22%\u3002<\/p>\n

\u56fe 5\u00a0\u5019\u9009\u5206\u5b50\u53ca\u6784\u7b51\u5730\u5149\u5b66\u5668\u4ef6\u6027\u80fd\u8868\u5f81<\/p>\n

\"\"<\/p>\n

3.\u673a\u5668\u5b66\u4e60\u8f85\u52a9\u63a2\u7d22\u6676\u754c\u7ed3\u6784<\/strong><\/p>\n

\u6676\u754c\u7ed3\u6784\u5bf9\u529f\u80fd\u6750\u6599\u548c\u7ed3\u6784\u6750\u6599\u7684\u6027\u80fd\u6709\u8f83\u5927\u5f71\u54cd\uff0c\u5728\u7814\u7a76\u6676\u754c\u5904\u7684\u590d\u6742\u884c\u4e3a\u7684\u540c\u65f6\uff0c\u6676\u754c\u5904\u7684\u539f\u5b50\u7ed3\u6784\u5374\u4ecd\u662f\u4e2a\u8c1c\uff0c\u4f20\u7edf\u7684HR-TEM\u5b9e\u9a8c\u89c2\u5bdf\u5f88\u96be\u63d0\u4f9b\u8db3\u591f\u7684\u6676\u754c\u539f\u5b50\u7ed3\u6784\u4fe1\u606f\uff0c\u800c\u901a\u8fc7\u7406\u8bba\u8ba1\u7b97\u8fdb\u884c\u539f\u5b50\u6a21\u62df\u7f3a\u4e4f\u7a33\u5b9a\u4f18\u5f02\u7684\u5efa\u6a21\u65b9\u6cd5\u548c\u8ba1\u7b97\u5de5\u5177\uff0c\u5e76\u4e14\u53ea\u9002\u7528\u4e8e\u56fa\u5b9a\u539f\u5b50\u6570\u548c\u8d85\u6676\u683c\u7684\u4f53\u7cfb\u3002\u7f8e\u56fd\u5185\u534e\u8fbe\u5dde\u7acb\u5927\u5b66\u3001\u62c9\u65af\u7ef4\u52a0\u65af\u5927\u5b66\u3001\u65af\u6258\u5c3c\u5e03\u9c81\u514b\u5927\u5b66\u548c\u52a0\u5dde\u5927\u5b66\u6234\u7ef4\u65af\u5206\u6821\u7684\u7814\u7a76\u4eba\u5458\u8bbe\u8ba1\u51fa\u4e00\u79cd\u57fa\u4e8e\u8fdb\u5316\u7b97\u6cd5\u548c\u673a\u5668\u5b66\u4e60\u7684\u65b9\u6cd5\uff0c\u53ef\u4ee5\u81ea\u52a8\u641c\u7d22\u53ef\u53d8\u539f\u5b50\u6570\u548c\u53ef\u53d8\u5355\u5143\u5927\u5c0f\u7684\u6676\u754c\u7ed3\u6784\u3002\u5728\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u5e2e\u52a9\u4e0b\uff0c\u7814\u7a76\u4eba\u5458\u63ed\u793a\u4e86\u65b0\u7684\u6676\u754c\u7ed3\u6784\u3002(3)<\/sup><\/p>\n

\u5e38\u89c4\u7684g-surface\u6784\u5efa\u6676\u754c\u7684\u65b9\u6cd5\u5efa\u7acb\u5728\u56fa\u5b9a\u539f\u5b50\u6570\u7684\u57fa\u7840\u4e0a\uff0c\u56e0\u800c\u4e0d\u80fd\u5448\u73b0\u8bb8\u591a\u5177\u6709\u4e0d\u540c\u539f\u5b50\u5bc6\u5ea6\u7684\u4f4e\u80fd\u91cf\u7ed3\u6784\uff0c\u65e0\u6cd5\u5145\u5206\u9884\u6d4b\u771f\u5b9e\u7684\u754c\u9762\u72b6\u6001\u3002\u800c\u673a\u5668\u5b66\u4e60\u4e2d\u7684\u8fdb\u5316\u641c\u7d22\u7b97\u6cd5\u53ef\u901a\u8fc7\u91cd\u6392\u6676\u6838\u5185\u539f\u5b50\uff0c\u5728\u8fb9\u754c\u5904\u6dfb\u52a0\u548c\u79fb\u9664\u539f\u5b50\u53ca\u6539\u53d8\u6676\u754c\u533a\u57df\u5c3a\u5ea6\u7b49\u624b\u6bb5\uff0c\u83b7\u5f97\u4e00\u4e9b\u4e0d\u540c\u7684\u6676\u754c\u7ed3\u6784\u914d\u7f6e\u3002\u4ee5Cu\u7684\u03a35(210)[001]\u6676\u754c\u4e3a\u4f8b\uff0c\u91c7\u7528\u8fdb\u5316\u641c\u7d22\u7b97\u6cd5\u53ef\u4ee5\u8ba1\u7b97\u4e0d\u540c\uff08210\uff09\u6676\u9762\u539f\u5b50\u6bd4\u4f8b\u65f6\u5bf9\u5e94\u7684\u6676\u9762\u80fd\uff0c\u8ba1\u7b97\u7ed3\u679c\u8868\u660e\u968f\uff08210\uff09\u539f\u5b50\u6bd4\u4f8b\u53d8\u5316\uff0c\u6676\u754c\u80fd\u5b58\u5728\u4e09\u4e2a\u6700\u4f4e\u70b9\uff0c\u5206\u522b\u5bf9\u5e94Kites, Split Kites \u53caFilled Kites\u4e09\u79cd\u6676\u754c\u7ed3\u6784\u3002\u6b64\u5916\uff0c\u5bf9\u4e8e\u7b97\u6cd5\u9884\u6d4b\u7684\u67d0\u4e9b\u6676\u754c\u7ed3\u6784\uff0c\u5b58\u5728\u7a7a\u7a74\u3001\u95f4\u9699\u539f\u5b50\u7b49\u7f3a\u9677\u4f7f\u5f97\u9884\u6d4b\u7684\u6676\u754c\u80fd\u4e0e\u5176\u7406\u60f3\u7ed3\u6784\u7684\u6676\u754c\u80fd\u5dee\u5f02\u8f83\u5927\uff0c\u4f46\u5b9e\u9645\u4e0a\u8fd9\u4e9b\u7ed3\u6784\u4ecd\u5bf9\u5e94\u540c\u4e00\u7c7b\u6676\u754c\uff08\u4e0a\u8ff0\u4e09\u79cd\u6216\u5176\u4ed6\u672a\u786e\u5b9a\u7684\u6676\u754c\u76f8\uff09\uff0c\u56e0\u6b64\uff0c\u4f5c\u8005\u8ba1\u7b97\u4e86\u8fd9\u4e9b\u751f\u6210\u7684\u6676\u754c\u7ed3\u6784\u95f4\u7684\u76f8\u4f3c\u5ea6\uff0c\u5bf9\u5176\u8fdb\u884c\u5206\u7c7b\uff0c\u5e76\u901a\u8fc7\u5206\u7c7b\u7ed3\u679c\u63ed\u793a\u4e86\u4e24\u7c7b\u65b0\u7684\u6676\u754c\u7ed3\u6784\u7c7b\u522b\uff08Split Kite\u53caExtended Kite\uff09\u3002<\/p>\n

\u56fe 6\u00a0\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u7684\u6676\u754c\u7ed3\u6784\u53ca\u5176\u5206\u7c7b<\/p>\n

\"\" \u00a0\u00a0\u00a0<\/p>\n

\u56fe 7 \u786e\u8ba4\u7684\u65b0\u6676\u754c\u7ed3\u6784<\/p>\n

\"\"<\/p>\n

4.\u673a\u5668\u5b66\u4e60\u8f85\u52a9\u9884\u6d4b\u65e0\u6781\u6750\u6599\u6027\u80fd<\/strong><\/p>\n

\u4f20\u7edf\u7684\u6750\u6599\u7814\u53d1\u7531\u7f13\u6162\u4e14\u8270\u96be\u7684\u5b9e\u9a8c\u8bd5\u9519\u8fc7\u7a0b\u9a71\u52a8\uff0c\u56e0\u6b64\u6750\u6599\u79d1\u5b66\u7684\u91cd\u5927\u8fdb\u5c55\u662f\u7f13\u6162\u800c\u5076\u7136\u7684\uff0c\u4e14\u7406\u8bba\u4e0a\u5b58\u572810100<\/sup>\u79cd\u6750\u6599\uff0c\u4e5f\u4e0d\u53ef\u80fd\u5b8c\u5168\u901a\u8fc7\u4eba\u5de5\u5b9e\u8df5\u63a2\u7d22\u6240\u6709\u6750\u6599\u7684\u6027\u80fd\u3002\u4f46\u5982\u4eca\uff0c\u6750\u6599\u79d1\u5b66\u7684\u53d1\u5c55\u5e26\u6765\u7684\u5de8\u5927\u4fe1\u606f\u4f7f\u5f97\u7ed3\u5408\u6750\u6599\u6570\u636e\u5e93\u548c\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u9a71\u52a8\u6750\u6599\u53d1\u73b0\u548c\u6750\u6599\u8bbe\u8ba1\u5e76\u9884\u6d4b\u6750\u6599\u6027\u80fd\u6210\u4e3a\u53ef\u80fd\u3002\u5317\u5361\u7f57\u6765\u7eb3\u5927\u5b66\u7684Alexander Tropsha\u56e2\u961f\u4ecb\u7ecd\u4e86\u4e00\u79cd\u901a\u7528\u7684\u65e0\u673a\u6676\u4f53\u6750\u6599\u7ed3\u6784descriptors\uff0c\u53ef\u7528\u4e8e\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u6750\u6599\u6027\u80fd\uff0c\u5305\u62ec\u91d1\u5c5e\/\u7edd\u7f18\u4f53\u5206\u7c7b\uff0c\u5e26\u9699\u80fd\u91cf\uff0c\u4f53\u79ef\u548c\u526a\u5207\u6a21\u91cf\uff0c\u5fb7\u62dc\u6e29\u5ea6\uff0c\u70ed\u5bb9\u91cf\u548c\u70ed\u81a8\u80c0\u7cfb\u6570\u7b49\u3002(4)<\/sup><\/p>\n

descriptors\u5728\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u4e2d\u4f5c\u7528\u81f3\u5173\u91cd\u5927\uff0c\u662f\u5f71\u54cd\u6a21\u578b\u7cbe\u786e\u6027\u7684\u91cd\u8981\u56e0\u7d20\u4e4b\u4e00\uff0c\u4f46\u5e38\u89c4\u7684descriptor\u53ea\u7528\u5230\u76f8\u5173\u539f\u5b50\u7684\u5143\u7d20\u7b26\u53f7\u7279\u5f81\uff0c\u8fd9\u6837\u7684descriptor\u5305\u542b\u7684\u4fe1\u606f\u6709\u9650\uff0c\u5e94\u5bf9\u4e0e\u6750\u6599\u4e2d\u590d\u6742\u5316\u5b66\u53cd\u5e94\u6709\u5173\u7684\u95ee\u9898\u65f6\u4e0d\u8db3\u4ee5\u5efa\u7acb\u8db3\u591f\u51c6\u786e\u7684\u6a21\u578b\u3002\u800c\u5229\u7528\u539f\u5b50\u7684\u7269\u7406\u5316\u5b66\u6027\u80fd\u4fe1\u606f\u6784\u5efadescriptor\uff0c\u5305\u542b\u591a\u65b9\u9762\u7684\u539f\u5b50\u6027\u80fd\u7279\u5f81\uff0c\u56e0\u6b64\u80fd\u591f\u8f83\u597d\u7684\u5e94\u5bf9\u590d\u6742\u6a21\u578b\u548c\u9884\u6d4b\u6750\u6599\u72ec\u7279\u7684\u6027\u80fd\u3002\u4f5c\u8005\u6784\u5efa\u4e86\u4e00\u79cdPLMF (Property-lablled materials fragment) descriptor\uff0c\u5305\u542b\u63cf\u8ff0\u6676\u4f53\u6676\u80de\u5185\u539f\u5b50\u62d3\u6251\u7279\u5f81\u7684\u201c\u788e\u7247\u201d\u3001\u6807\u51c6\u539f\u5b50\/\u5143\u7d20\u6027\u80fd\u7279\u5f81\uff08\u5982\u5468\u671f\u8868\u4f4d\u7f6e\u3001\u4ef7\u7535\u5b50\u6570\u3001\u7535\u8d1f\u6027\u3001\u6781\u6027\u7b49\uff09\u53ca\u6676\u4f53\u5f62\u72b6\u3001\u5c3a\u5bf8\u53ca\u5bf9\u79f0\u6027\u4fe1\u606f\uff0c\u4e0a\u8ff0\u4fe1\u606f\u7ec4\u5408\u8d77\u6765\uff0c\u80fd\u591f\u63cf\u8ff0\u6bcf\u4e00\u79cd\u72ec\u7279\u7684\u6750\u6599\u3002\u4f5c\u8005\u7528\u4e0a\u8ff0descriptor\u548c\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\uff0c\u6210\u529f\u751f\u6210\u4e868\u4e2a\u9884\u6d4b\u6a21\u578b\uff0c\u5305\u62ec1\u4e2a\u7528\u4e8e\u5224\u522b\u6750\u6599\u7684\u91d1\u5c5e\/\u7edd\u7f18\u4f53\u7c7b\u522b\u7684\u5206\u7c7b\u6a21\u578b\uff0c\u4ee5\u53ca\u53ef\u7528\u4e8e\u9884\u6d4b\u7edd\u7f18\u4f53\u5e26\u9699\uff0c\u4f53\u79ef\u6a21\u91cf\uff0c\u526a\u5207\u6a21\u91cf\uff0c\u5fb7\u62dc\u6e29\u5ea6\uff0c\u6052\u538b\u70ed\u5bb9\uff0c\u6052\u5b9a\u4f53\u79ef\u70ed\u5bb9\u548c\u70ed\u81a8\u80c0\u7cfb\u6570\u76847\u4e2a\u56de\u5f52\u6a21\u578b\uff0c\u8fd9\u4e9b\u6a21\u578b\u5728\u9884\u6d4b\u76f8\u5e94\u6027\u80fd\u65f6\u8868\u73b0\u4f18\u5f02\u3002<\/p>\n

\u56fe 8\u00a0PLMF descriptor\u6784\u9020\u793a\u610f\u56fe<\/p>\n

\"\"<\/p>\n

\u56fe 9\u00a0\u5bf98\u4e2a\u9884\u6d4b\u6a21\u578b\u76845\u6298\u4ea4\u53c9\u9a8c\u8bc1<\/p>\n

\"\"<\/p>\n

5.\u5229\u7528\u201c\u5931\u8d25\u5b9e\u9a8c\u201d\u6570\u636e\u9884\u6d4b\u65b0\u6750\u6599<\/strong><\/p>\n

\u65b0\u6750\u6599\u7684\u7814\u53d1\u662f\u4e00\u4e2a\u5145\u6ee1\u6311\u6218\u7684\u8fc7\u7a0b\uff0c\u4f34\u968f\u7740\u65e0\u6570\u6b21\u7684\u5931\u8d25\uff0c\u4f46\u6b63\u6240\u8c13\u201c\u5931\u8d25\u662f\u6210\u529f\u4e4b\u6bcd\u201d\uff0c\u6bcf\u4e00\u6b21\u7684\u5931\u8d25\uff0c\u4e5f\u8ba9\u7814\u7a76\u4eba\u5458\u79bb\u6210\u529f\u66f4\u8fd1\u4e00\u6b65\u3002\u54c8\u4f5b\u5927\u5b66\u7684Alexander J. Norquist\u56e2\u961f\u5229\u7528\u5b9e\u9a8c\u5ba4\u672a\u6210\u529f\u7684\u6c34\u70ed\u53cd\u5e94\u7684\u6570\u636e\u8bad\u7ec3\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff0c\u5e76\u7528\u5f97\u5230\u7684\u6a21\u578b\u6765\u9884\u6d4b\u65b0\u7684\u53cd\u5e94\uff0c\u6240\u5f97\u7684\u6a21\u578b\u80fd\u591f\u6210\u529f\u9884\u6d4b\u65b0\u7684\u6709\u673a-\u65e0\u673a\u6750\u6599\u7684\u5408\u6210\u6761\u4ef6\uff0c\u5408\u6210\u6210\u529f\u7387\u8fbe89%\u3002(5)<\/sup><\/p>\n

\u5316\u5b66\u9886\u57df\u7814\u7a76\u4eba\u5458\u53d1\u8868\u7684\u6587\u732e\u901a\u5e38\u53ea\u5305\u62ec\u53cd\u5e94\u6210\u529f\u7684\u4f8b\u5b50\uff0c\u4f46\u5b9e\u9645\u4e0a\u5927\u91cf\u672a\u88ab\u62a5\u9053\u7684\u5931\u8d25\u5b9e\u9a8c\u540c\u6837\u5305\u542b\u5408\u6210\u6761\u4ef6\u76f8\u5173\u4fe1\u606f\uff0c\u8fd9\u4e9b\u5931\u8d25\u5b9e\u9a8c\u5305\u542b\u7684\u4fe1\u606f\u5bf9\u9884\u6d4b\u53cd\u5e94\u6210\u529f\u548c\u5931\u8d25\u7684\u8fb9\u754c\u6761\u4ef6\u4e5f\u6709\u91cd\u5927\u4ef7\u503c\u3002\u4f5c\u8005\u6536\u96c6\u4e86\u5927\u91cf\u5b9e\u9a8c\u5ba4\u5931\u8d25\u53cd\u5e94\u7684\u6570\u636e\uff0c\u4ee5\u53cd\u5e94\u7269\u7269\u7406\u5316\u5b66\u6027\u80fd\uff08\u5982\u5206\u5b50\u8d28\u91cf\uff0c\u5143\u7d20\u5468\u671f\u8868\u4f4d\u7f6e\u7b49\uff09\u53ca\u53cd\u5e94\u6761\u4ef6\uff08\u5982\u53cd\u5e94\u7269\u914d\u6bd4\u3001\u53cd\u5e94\u6e29\u5ea6\u3001\u73af\u5883pH\u7b49\uff09\u4e3a\u7279\u5f81\uff0c\u8bad\u7ec3\u4e86\u4e00\u4e2aSVM\u6a21\u578b\uff0c\u8be5\u6a21\u578b\u9884\u6d4b\u5176\u6d4b\u8bd5\u96c6\u7684\u53cd\u5e94\u7ed3\u679c\u65f6\uff0c\u51c6\u786e\u7387\u53ef\u8fbe78%\uff0c\u5bf9\u9492-\u4e9a\u7852\u9178\u76d0\u4f53\u7cfb\u53cd\u5e94\u7684\u9884\u6d4b\u51c6\u786e\u7387\u8fbe79%\u3002\u901a\u8fc7\u5c06\u8be5SVM\u6a21\u578b\u8f6c\u6362\u4e3a\u65b9\u4fbf\u4eba\u7c7b\u7406\u89e3\u7684\u51b3\u7b56\u6811\u6a21\u578b\uff0c\u8fd8\u80fd\u8fdb\u4e00\u6b65\u8ba4\u8bc6\u53cd\u5e94\u76f8\u5173\u673a\u7406\uff0c\u4ece\u800c\u6307\u5bfc\u65b0\u7684\u5408\u6210\u53cd\u5e94\u3002<\/p>\n

\u56fe 10\u6a21\u677f\u5316\u9492 – \u4e9a\u7852\u9178\u76d0\u6676\u4f53\u7684\u5408\u6210\u5b9e\u9a8c\u7ed3\u679c<\/p>\n

\"\"<\/p>\n

\u5728\u5df2\u6709\u7684\u5b9e\u9a8c\u6570\u636e\u548c\u7406\u8bba\u57fa\u7840\u652f\u6491\u4e0b\uff0c\u7ed3\u5408\u673a\u5668\u5b66\u4e60\u6280\u672f\uff0c\u5229\u7528\u4eba\u5de5\u667a\u80fd\u8f85\u52a9\u6750\u6599\u8bbe\u8ba1\uff0c\u5408\u6210\uff0c\u8868\u5f81\u53ca\u5e94\u7528\u7814\u7a76\u5c06\u6781\u5927\u4fc3\u8fdb\u6750\u6599\u9886\u57df\u79d1\u5b66\u5bb6\u7684\u7814\u7a76\u6548\u7387\uff0c\u5e2e\u52a9\u6750\u6599\u79d1\u5b66\u5feb\u901f\u53d1\u5c55\u3002<\/p>\n

\u53c2\u8003\u6587\u732e<\/b><\/strong><\/p>\n

1.Tran K, Ulissi ZW. Active learning across intermetallics to guide discovery of electrocatalysts for CO2<\/sub>reduction and H2<\/sub>evolution. Nature Catalysis. 2018;1(9):696-703.<\/p>\n

2.Gomez-Bombarelli R, Aguilera-Iparraguirre J, Hirzel TD, Duvenaud D, Maclaurin D, Blood-Forsythe MA, et al. Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach. Nat Mater. 2016;15(10):1120-7.<\/p>\n

3.Zhu Q, Samanta A, Li B, E.Rudd R, Frolov T. Predicting phase behavior of grain boundaries with evolutionary search and machine learning. Nature Communications. 2018;9.<\/p>\n

4.Isayev O, Oses C, Toher C, Gossett E, Curtarolo S, Tropsha A. Universal fragment descriptors for predicting properties of inorganic crystals. Nat Commun. 2017;8:15679.<\/p>\n

5.Raccuglia P, Elbert KC, Adler PD, Falk C, Wenny MB, Mollo A, et al. Machine-learning-assisted materials discovery using failed experiments. Nature. 2016;533(7601):73-6.<\/p>\n

\u672c\u6587\u7cfb Nano_RC \u4f9b\u7a3f\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\u7bb1: tougao@cailiaoren.com.<\/p>\n

\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaorenVIP.<\/p>\n","protected":false},"excerpt":{"rendered":"

2016-2017\u5e74\uff0cAlphaGo\u6a2a\u626b\u5168\u4e16\u754c\u56f4\u68cb\u9ad8\u624b\uff0c\u5145\u5206\u8ba9\u4eba\u4eec\u9886\u7565\u5230\u4eba\u5de5\u667a\u80fd\u6280\u672f\u7684\u5de8\u5927\u53d1\u5c55\u6f5c\u529b\u3002\u76ee\u524d\uff0c\u673a\u5668\u5b66\u4e60\u5df2\u5e7f\u6cdb\u5e94\u7528\u4e8e\u8ba1\u7b97\u673a\u89c6\u89c9\u3001\u81ea\u7136\u8bed\u8a00\u5904\u7406\u3001\u6570\u636e\u6316\u6398…<\/p>\n","protected":false},"author":10213,"featured_media":180376,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1187],"tags":[],"class_list":["post-180293","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-zhuanlan"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/180293"}],"collection":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/users\/10213"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=180293"}],"version-history":[{"count":4,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/180293\/revisions"}],"predecessor-version":[{"id":180359,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/180293\/revisions\/180359"}],"wp:featuredmedia":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/media\/180376"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=180293"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=180293"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=180293"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}