{"id":224726,"date":"2021-07-16T06:37:13","date_gmt":"2021-07-15T22:37:13","guid":{"rendered":"\/\/m.iemloyee.com\/?p=224726"},"modified":"2021-07-15T21:43:50","modified_gmt":"2021-07-15T13:43:50","slug":"%e6%ad%a6%e6%b1%89%e5%a4%a7%e5%ad%a6%e9%83%ad%e5%ae%87%e9%93%ae%e5%89%91%e6%a1%a5%e5%a4%a7%e5%ad%a6%e5%bc%a0%e5%8f%ac%e5%af%8c%e7%ad%89mre%e5%b0%81%e9%9d%a2%e6%96%87%e7%ab%a0-%e6%9c%ba%e5%99%a8","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=224726","title":{"rendered":"\u6b66\u6c49\u5927\u5b66\u90ed\u5b87\u94ee&\u5251\u6865\u5927\u5b66\u5f20\u53ec\u5bcc\u7b49MRE\u5c01\u9762\u6587\u7ae0: \u673a\u5668\u5b66\u4e60\u52a0\u901f\u7406\u8bba\u8ba1\u7b97\u6307\u5bfc\u590d\u6742\u4f53\u7cfb\u50ac\u5316\u5242\u7684\u8bbe\u8ba1"},"content":{"rendered":"

\u57fa\u4e8e\u7b2c\u4e00\u6027\u539f\u7406\u7684\u7406\u8bba\u8ba1\u7b97\u5bf9\u4e8e\u6307\u5bfc\u50ac\u5316\u5242\u7684\u8bbe\u8ba1\u6709\u7740\u91cd\u8981\u7684\u610f\u4e49\u3002\u7136\u800c\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u6709\u7740\u5341\u5206\u6602\u8d35\u7684\u8ba1\u7b97\u6210\u672c\uff0c\u963b\u788d\u4e86\u8bb8\u591a\u590d\u6742\u4f53\u7cfb\u50ac\u5316\u5242\u7684\u8fdb\u4e00\u6b65\u63a2\u7d22\u3002\u6709\u9274\u4e8e\u6b64\uff0c\u6b66\u6c49\u5927\u5b66\u90ed\u5b87\u94ee\u6559\u6388<\/strong>\u548c\u5251\u6865\u5927\u5b66\u5f20\u53ec\u5bcc\u535a\u58eb<\/strong>\u7b49\u4eba\u4ecb\u7ecd\u4e86\u4e00\u79cd\u5229\u7528\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\uff0c\u5927\u5927\u51cf\u5c11\u8ba1\u7b97\u6210\u672c\u4ee5\u8fdb\u884c\u66f4\u5e7f\u6cdb\u7814\u7a76\u7684\u7b56\u7565\uff0c\u5e76\u5f00\u53d1\u4e86\u76f8\u5e94\u7684\u7a0b\u5e8f\u5305<\/strong>DMCP<\/strong>\u5e76\u5c06\u5176\u5f00\u6e90<\/strong>(https:\/\/github.com\/XuhaoWan\/DMCP)\u3002\u8fd1\u65e5\uff0c\u76f8\u5173\u8bba\u6587\u4ee5\u9898\u4e3a\u201cA Density-functional-theory-based and Machine-learning-accelerated Hybrid Method for Intricate System Catalysis\u201d\u53d1\u8868\u4e8eMaterials Reports: Energy\u3002\u672c\u6587\u7b2c\u4e00\u4f5c\u8005\u4e3a\u6b66\u6c49\u5927\u5b66\u7855\u58eb\u7814\u7a76\u751f\u4e07\u65ed\u660a\u3002<\/p>\n

\u672c\u5de5\u4f5c\u88ab\u6536\u5f55\u5728Materials Reports: Energy\u671f\u520a\uff0c\u4f5c\u4e3a\u201c\u80fd\u6e90\u6750\u6599\u4e2d\u7684\u673a\u5668\u5b66\u4e60\u4e0e\u4eba\u5de5\u667a\u80fd\u4e13\u520a\u201d\u7684\u5c01\u9762\u6587\u7ae0<\/strong>\u53d1\u8868\u3002MRE\u81f4\u529b\u4e8e\u53d1\u8868\u4e0e\u80fd\u6e90\u548c\u73af\u5883\u7b49\u4e0e\u5f53\u4ee3\u793e\u4f1a\u91cd\u5927\u6311\u6218\u76f8\u5173\u7684\u91cd\u8981\u6210\u679c\uff0c\u65e8\u5728\u4fc3\u8fdb\u4e0e\u80fd\u6e90\u76f8\u5173\u7684\u65b0\u6750\u6599\u3001\u65b0\u6280\u672f\u3001\u65b0\u5668\u4ef6\u3001\u65b0\u7cfb\u7edf\u7814\u7a76\u3002\u672c\u4e13\u520a\u65e8\u5728\u63a8\u52a8\u80fd\u6e90\u6750\u6599\u9886\u57df\u673a\u5668\u5b66\u4e60\u548c\u4eba\u5de5\u667a\u80fd\u65b9\u5411\u7684\u6700\u65b0\u8fdb\u5c55\u3002<\/p>\n

\"\"<\/p>\n

\u3010\u7814\u7a76\u80cc\u666f\u3011<\/strong><\/p>\n

\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba (DFT)\u662f\u7814\u7a76\u548c\u9884\u6d4b\u6750\u6599\u7684\u51e0\u4f55\u7ed3\u6784\u3001\u673a\u68b0\u6027\u8d28\u3001\u7535\u5b50\u7ed3\u6784\u548c\u53cd\u5e94\u80fd\u91cf\u65f6\u6700\u5e38\u7528\u7684\u8ba1\u7b97\u5316\u5b66\u624b\u6bb5\u3002\u8fc7\u53bb\u51e0\u5341\u5e74\u4e2d\uff0c\u7814\u7a76\u8005\u4eec\u5df2\u7ecf\u5f00\u53d1\u4e86\u8bb8\u591a\u57fa\u4e8eDFT\u7684\u91cf\u5b50\u5316\u5b66\u6a21\u62df\u7a0b\u5e8f\u5e76\u5e94\u7528\uff0c\u4f8b\u5982VASP\u3001CASTEP\u3001QE\u7b49\u3002\u8fd9\u4e9b\u7b2c\u4e00\u6027\u539f\u7406\u7a0b\u5e8f\u5728\u63a2\u7d22\u6750\u6599\u7684\u4f17\u591a\u7269\u7406\u548c\u5316\u5b66\u7279\u6027\u65f6\u8868\u73b0\u51fa\u5f88\u9ad8\u7684\u51c6\u786e\u6027\u548c\u53ef\u9760\u6027\u3002\u7136\u800c\uff0c\u8fd9\u4e9b\u57fa\u4e8e DFT \u7684\u7a0b\u5e8f\u7684\u8ba1\u7b97\u6210\u672c\u975e\u5e38\u6602\u8d35\uff0c\u5e76\u4e14\u4e00\u65e6\u6240\u7814\u7a76\u7684\u7cfb\u7edf\u5927\u5230\u4e00\u5b9a\u7a0b\u5ea6\uff0c\u7b97\u529b\u9650\u5236\u5c06\u4f7f\u5f97\u5176\u51e0\u4e4e\u4e0d\u53ef\u80fd\u5b9e\u73b0\u3002<\/p>\n

\u50ac\u5316\u662f\u5de5\u4e1a\u793e\u4f1a\u7684\u91cd\u8981\u7ec4\u6210\u90e8\u5206\uff0c\u56e0\u4e3a\u5b83\u63d0\u4f9b\u4e0e\u6211\u4eec\u65e5\u5e38\u751f\u6d3b\u5bc6\u5207\u76f8\u5173\u7684\u5927\u91cf\u5de5\u4e1a\u4ea7\u54c1\uff0c\u5982\u80a5\u6599\u3001\u836f\u7269\u548c\u71c3\u6599\u3002\u800c\u7406\u8bba\u8ba1\u7b97\u53ef\u4ee5\u83b7\u5f97\u5728\u5b9e\u9a8c\u4e2d\u5f88\u96be\u5f97\u5230\u7684\u91cd\u8981\u4fe1\u606f\uff0c\u5982\u5206\u5b50\u7684\u8fc7\u6e21\u6001\u3001\u53cd\u5e94\u7684\u5316\u5b66\u8d8b\u52bf\u548c\u53d8\u5316\uff0c\u5e2e\u52a9\u7814\u7a76\u4eba\u5458\u8bbe\u8ba1\u65b0\u7684\u9ad8\u6d3b\u6027\u50ac\u5316\u5242\u3002<\/p>\n

\u4f46\u76ee\u524d\uff0c\u8bb8\u591a\u590d\u6742\u5316\u5b66\u4f53\u7cfb\u5982\u53cc\u539f\u5b50\u50ac\u5316\u5242\uff0c\u9ad8\u71b5\u5408\u91d1\u548c\u590d\u6742\u6676\u4f53\u7684\u7814\u7a76\u4e5f\u53d7\u5230\u8ba1\u7b97\u80fd\u529b\u7684\u9650\u5236\u3002\u6709\u4e24\u79cd\u601d\u8def\u89e3\u51b3\u8fd9\u4e9b\u91cd\u5927\u6311\u6218\uff0c\u4e00\u662f\u63d0\u9ad8\u8fdb\u4e00\u6b65\u63d0\u9ad8CPU\u7684\u8ba1\u7b97\u80fd\u529b\u4ee5\u7a81\u7834\u9650\u5236\uff0c\u53e6\u4e00\u4e2a\u662f\u5f00\u53d1\u65b0\u7684\u7b97\u6cd5\u51cf\u5c11\u603b\u7684\u8ba1\u7b97\u9700\u6c42<\/strong>\u3002\u672c\u6587\u5c1d\u8bd5\u7528\u7b2c\u4e8c\u79cd\u601d\u8def\u89e3\u51b3\u8fd9\u4e00\u95ee\u9898\u3002<\/p>\n

\u3010\u7814\u7a76\u7b80\u8ff0\u3011<\/strong><\/p>\n

\"\"<\/p>\n

\u56fe<\/strong> 1. <\/strong>\u673a\u5668\u5b66\u4e60\u4e2d\u7684 (a) \u7ebf\u6027\u6a21\u578b\u3001(b) \u6838\u56de\u5f52\u6a21\u578b\u3001(c) \u51b3\u7b56\u6811\u6a21\u578b\u548c (d) \u795e\u7ecf\u7f51\u7edc\u6a21\u578b\u7684\u793a\u610f\u56fe\u3002<\/p>\n

\u672c\u6587\u9996\u5148\u4ecb\u7ecd\u4e86\u673a\u5668\u5b66\u4e60\u7684\u901a\u5e38\u6d41\u7a0b\uff0c\u4ece\u786e\u5b9a\u9700\u8981\u89e3\u51b3\u7684\u95ee\u9898\u5f00\u59cb\uff0c\u7136\u540e\u83b7\u53d6\u6570\u636e\uff0c\u5bf9\u6570\u636e\u8fdb\u884c\u7279\u5f81\u5316\uff0c\u6700\u540e\u5efa\u7acb\u673a\u5668\u5b66\u4e60\u6a21\u578b\u3002\u89e3\u51b3\u95ee\u9898\u53ef\u4ee5\u901a\u8fc7\u9884\u6d4b\u5173\u952e\u503c\u3001\u6a21\u578b\u7684\u6df1\u5165\u5206\u6790\uff0c\u751a\u81f3\u662f\u5bf9\u95ee\u9898\u5e95\u5c42\u673a\u5236\u7684\u7406\u89e3\u3002\u6b64\u5916\uff0c\u5728\u50ac\u5316\u9886\u57df\uff0c\u673a\u5668\u5b66\u4e60\u8fc7\u7a0b\u7ecf\u5e38\u4f7f\u7528\u7279\u5b9a\u7684\u7269\u7406\u6216\u5316\u5b66\u7279\u6027\uff0c\u4f8b\u5982\u6781\u9650\u7535\u4f4d\u3001\u5438\u9644\u80fd\u3001\u9009\u62e9\u6027\u3001d\u5e26\u4e2d\u5fc3\u7b49\u3002\u50ac\u5316\u7814\u7a76\u4e2d\u901a\u5e38\u5c06\u8fd9\u4e9b\u7279\u5f81\u6620\u5c04\u5230\u6570\u636e\u96c6\u7684\u6807\u7b7e\u6765\u5efa\u7acb\u673a\u5668\u5b66\u4e60\u6a21\u578b\u56e0\u6b64\u5e38\u7528\u7684\u662f\u6709\u76d1\u7763\u7684\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u800c\u4e0d\u662f\u65e0\u76d1\u7763\u7b97\u6cd5\u3002\u968f\u540e\u7b80\u8981\u6982\u8ff0\u4e86\u6700\u6d41\u884c\u7684\u51e0\u79cd\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u7c7b\u578b\uff0c\u5e76\u8ba8\u8bba\u4e86\u5b83\u4eec\u5bf9\u4e0d\u540c\u76ee\u6807\u7684\u9002\u7528\u6027\uff0c\u5982\u56fe1\u6240\u793a\u3002<\/p>\n

\"\"<\/p>\n

\u56fe<\/strong> 2. <\/strong>\u57fa\u4e8e DFT \u548c ML \u52a0\u901f\u65b9\u6cd5\u5728\u590d\u6742\u7cfb\u7edf\u4e2d\u50ac\u5316\u5e94\u7528\u7684\u793a\u610f\u56fe\u3002 \u84dd\u8272\u865a\u7ebf\u6846\u8868\u793a\u8be5\u6b65\u9aa4\u662f\u53ef\u9009\u7684\u3002<\/p>\n

\u5728\u672c\u6587\u7684\u7406\u8bba\u65b9\u6cd5\u90e8\u5206\uff0c\u6211\u4eec\u7b80\u5355\u4ecb\u7ecd\u4e86\u5341\u79cd\u5e38\u7528\u7684\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u4f8b\u5982GBR, KNR, FNN\u7b49\uff0c\u540c\u65f6\u4ecb\u7ecd\u4e86\u5e38\u5e38\u7528\u6765\u8bc4\u4f30\u6a21\u578b\u51c6\u786e\u6027\u7684\u4e24\u4e2a\u53c2\u6570\u5747\u65b9\u6839\u8bef\u5deeRMSE\u548c\u786e\u5b9a\u6027\u5206\u6570R2<\/sup>\u3002\u5982\u56fe2\u6240\u793a\uff0c\u5177\u4f53\u4ecb\u7ecd\u4e86\u673a\u5668\u5b66\u4e60\u6a21\u578b\u5efa\u7acb\u7684\u8fc7\u7a0b\u3002\u9996\u5148\uff0c\u5e94\u7528\u7279\u5f81\u5de5\u7a0b\u4ece\u4efb\u4e00 DFT \u8ba1\u7b97\u751f\u6210\u7684\u6216\u8005\u4ece\u6750\u6599\u6570\u636e\u5e93\uff08\u5982 Materials Project\u3001C2DB\u7b49\u3002\uff09\u83b7\u53d6\u7684\u6570\u636e\u4e2d\u786e\u5b9a\u8f93\u5165\u6570\u636e\u7684\u7279\u5f81\u7136\u540e\u5e94\u7528\u5f97\u5230\u7684\u6570\u636e\u96c6\u8fdb\u884c\u6a21\u578b\u8bad\u7ec3\u3002\u6a21\u578b\u7cbe\u5ea6\u53ef\u4ee5\u901a\u8fc7\u6570\u636e\u9884\u5904\u7406\u3001\u6570\u636e\u96c6\u62c6\u5206\u3001\u91cd\u590d\u8bd5\u9a8c\u548c\u4ea4\u53c9\u9a8c\u8bc1\u6765\u63d0\u9ad8\uff0c\u901a\u8fc7\u4e0d\u65ad\u7684\u6a21\u578b\u8bad\u7ec3\u548c\u6d4b\u8bd5\uff0c\u53ef\u4ee5\u5efa\u7acb\u548c\u9009\u62e9\u51fa\u4f18\u79c0\u7684\u6a21\u578b\u3002\u6027\u80fd\u6700\u4f73\u7684\u6a21\u578b\u53ef\u7528\u4e8e\u9884\u6d4b\u672a\u5305\u542b\u5728\u8bad\u7ec3\u6570\u636e\u4e2d\u7684\u5176\u4ed6\u6750\u6599\u7684\u76f8\u5e94\u50ac\u5316\u6027\u80fd\u3002\u6700\u540e\uff0c\u7ed3\u679c\u5206\u6790\u6709\u52a9\u4e8e\u786e\u5b9a\u53cd\u5e94\u7684\u4e3b\u8981\u63cf\u8ff0\u7b26\u5e76\u5e2e\u52a9\u7406\u89e3\u673a\u5668\u5b66\u4e60\u6a21\u578b\u3002<\/p>\n

\"\"<\/p>\n

\u56fe<\/strong> 3.<\/strong> \u7b80\u5355\u4ecb\u7ecd\u4e86\u5e94\u7528\u4e8e\u50ac\u5316\u9886\u57df\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b\u4e2d\u7684\u7279\u5f81\u5de5\u7a0b\u3002\u539f\u5b50\u7279\u5f81<\/strong>\u5982\u539f\u5b50\u5e8f\u6570\u3001\u539f\u5b50\u534a\u5f84\u3001\u76f8\u5bf9\u539f\u5b50\u8d28\u91cf\u548c\u952e\u957f\u7b49\uff1b\u7535\u5b50\u7279\u5f81<\/strong>\u5982d\u548cp\u8f68\u9053\u7684\u7535\u5b50\u6570\uff0cd\u5e26\u4e2d\u5fc3\uff0c\u6c27\u5316\u7269\u5f62\u6210\u7113\u548c\u6ce1\u5229\u7535\u8d1f\u6027\u7b49\uff1b \u7cfb\u7edf\u7279\u5f81<\/strong>\u5982\u7cfb\u7edf\u4e2d\u67d0\u4e00\u90e8\u5206\u7684\u7535\u8377\u8f6c\u79fb\u3001\u5438\u6536\u80fd\u548c\u6709\u6548\u914d\u4f4d\u6570\u7b49\u90fd\u53ef\u4ee5\u88ab\u9009\u5b9a\u4e3a\u673a\u5668\u5b66\u4e60\u6a21\u578b\u7684\u7279\u5f81\u5e76\u8fdb\u884c\u8fdb\u4e00\u6b65\u7684\u7814\u7a76\u3002<\/p>\n

\u5728\u6784\u5efa\u673a\u5668\u5b66\u4e60\u6a21\u578b\u65f6\uff0c\u7279\u5f81\u5de5\u7a0b\u662f\u6700\u91cd\u8981\u7684\u6b65\u9aa4<\/strong>\uff0c\u56e0\u4e3a\u5b83\u5f88\u5927\u7a0b\u5ea6\u4e0a\u51b3\u5b9a\u4e86\u6a21\u578b\u7684\u6700\u7ec8\u8868\u73b0\u3002\u5728\u50ac\u5316\u9886\u57df\uff0c\u7279\u5f81\u5de5\u7a0b\u5e94\u6ee1\u8db3\u51e0\u4e2a\u8981\u6c42\uff1a\u7279\u5f81\u5e94\u8be5\u80fd\u591f\u72ec\u7acb\u5730\u63cf\u8ff0\u7cfb\u7edf\u7684\u90e8\u5206\u7535\u5b50\u7ed3\u6784\u6216\u539f\u5b50\u7ed3\u6784\uff0c\u4e5f\u5e94\u8be5\u6709\u6548\u63cf\u8ff0\u6d3b\u6027\u4f4d\u70b9\u5468\u56f4\u7684\u5316\u5b66\u914d\u4f4d\u73af\u5883\uff0c\u540c\u65f6\u5e94\u8be5\u53ef\u4ee5\u901a\u8fc7\u5f88\u5c11\u7684DFT\u8ba1\u7b97\u6216\u76f4\u63a5\u4ece\u53ef\u7528\u7684\u6570\u636e\u5e93\u67e5\u8be2\u4e2d\u83b7\u5f97\uff0c\u6b64\u5916\u5b83\u4eec\u5e94\u8be5\u5728\u7269\u7406\u4e0a\u76f4\u89c2\u4ee5\u4fdd\u8bc1\u6a21\u578b\u7684\u9c81\u68d2\u6027\u3002\u56e0\u6b64\uff0c\u901a\u5e38\u5c06\u4ee5\u4e09\u4e2a\u7c7b\u522b\u6765\u5efa\u7acb\u4e0d\u540c\u5316\u5b66\u7cfb\u7edf\u7684\u8f93\u5165\u7279\u5f81\uff0c\u5982\u56fe3\u6240\u793a\u3002<\/p>\n

\u968f\u540e\uff0c\u4ee5\u53cc\u539f\u5b50\u8fc7\u6e21\u91d1\u5c5e\u915e\u83c1\uff08Pc\uff09\u50ac\u5316\u5242\u4e3a\u4f8b\uff0c\u6587\u7ae0\u4ecb\u7ecd\u4e86\u6211\u4eec\u7684\u65b0\u578bDFT-ML\u65b9\u6cd5\u5177\u4f53\u5e94\u7528\u3002\u5982\u56fe4(a)\u6240\u793a\uff0c\u7531\u4e8e\u915e\u83c1\u7684\u7279\u6b8a\u4e2d\u7a7a\u7ed3\u6784\u53ef\u4ee5\u63d0\u4f9b\u5b8c\u7f8e\u7684\u4f4d\u70b9\u6765\u5bb9\u7eb3\u5177\u6709\u9ad8\u5316\u5b66\u7a33\u5b9a\u6027\u7684TM\u539f\u5b50\uff0c\u53cc\u539f\u5b50\u8fc7\u6e21\u91d1\u5c5e\u915e\u83c1\u4e5f\u56e0\u6b64\u6210\u4e3a\u5929\u7136\u7684\u53cc\u539f\u5b50\u50ac\u5316\u5242\u3002\u56fe4(b)\u5c55\u793a\u4e86\u53cc\u539f\u5b50\u8fc7\u6e21\u91d1\u5c5e\u915e\u83c1\u50ac\u5316\u5242\u7684\u6570\u767e\u79cd\u7ec4\u5408\u53ef\u80fd\u6027\uff0c\u8fd9\u8868\u660e\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u7684\u5fc5\u8981\u6027\u3002<\/p>\n

\"\"<\/p>\n

\u56fe<\/strong> 4<\/strong>. (a) \u53cc\u539f\u5b50\u8fc7\u6e21\u91d1\u5c5e\u915e\u83c1\u50ac\u5316\u5242\u7684\u7ed3\u6784\u3002(b) \u7814\u7a76\u7684\u6240\u6709\u8fc7\u6e21\u91d1\u5c5e\u5143\u7d20\u3002(c) \u4f7f\u7528\u53cc\u539f\u5b50\u8fc7\u6e21\u91d1\u5c5e\u915e\u83c1\u50ac\u5316\u5242\u4f5c\u4e3a\u7535\u50ac\u5316\u5242\u7684CO2<\/sub>RR\u53cd\u5e94\u9014\u5f84\u793a\u610f\u56fe\u3002<\/p>\n

\u56fe5\u7684\u76f4\u65b9\u56fe\u4e2d\u63cf\u8ff0\u4e86\u673a\u5668\u5b66\u4e60\u6a21\u578b\u7684\u5e73\u5747R2<\/sup>\u5f97\u5206\u548cRMSE\uff0c\u53ef\u7528\u4e8e\u76f4\u63a5\u6bd4\u8f83\u6a21\u578b\u6027\u80fd\uff0c\u4ee5\u4fbf\u4e3a\u540e\u7eed\u5de5\u4f5c\u9009\u62e9\u6027\u80fd\u6700\u597d\u7684\u6a21\u578b\u3002\u7531\u4e8e\u8d8a\u4f4e\u7684RMSE\u548c\u8d8a\u9ad8\u7684R2<\/sup>\u610f\u5473\u7740\u8d8a\u597d\u7684\u6027\u80fd\uff0c\u53ef\u4ee5\u770b\u51fa\uff0cGBR\u6a21\u578b\u7684\u6027\u80fd\u975e\u5e38\u51fa\u8272\uff0c\u8bad\u7ec3\u8fc7\u7a0b\u4e2d RMSE \u4ec5\u4e3a0.08 eV\uff0cR2<\/sup>\u5f97\u5206\u4e3a 0.96\uff0c\u800c\u8fd9\u4e24\u4e2a\u503c\u5728\u6d4b\u8bd5\u8fc7\u7a0b\u4e2d\u7565\u6709\u53d8\u5316\uff0c\u5206\u522b\u4e3a0.12 eV\u548c 0.8\u3002\u56e0\u6b64\uff0c\u6211\u4eec\u5728\u540e\u7eed\u7684\u7814\u7a76\u4e2d\u91c7\u7528\u6574\u4f53\u6027\u80fd\u6700\u4f73\u7684GBR\u7b97\u6cd5\u8fdb\u884c\u6d3b\u6027\u9884\u6d4b\u4e0e\u673a\u7406\u5206\u6790\u3002<\/p>\n

\"\"<\/p>\n

\u56fe<\/strong> 5<\/strong>. \u5206\u522b\u6765\u81ea\u8bad\u7ec3\u96c6\u548c\u6d4b\u8bd5\u96c6\u7684 GBR\u3001KRR \u548c RFR \u6a21\u578b\u7684(a)RMSE\u548c(b)R2<\/sup>\u5f97\u5206\u3002<\/p>\n

\u56fe6(a)\u8868\u660eGBR\u6a21\u578b\u7684\u9884\u6d4b\u7ed3\u679c\u4e0eDFT\u8ba1\u7b97\u5f97\u5230\u7684\u5b9e\u9645\u503c\u975e\u5e38\u63a5\u8fd1\uff0c\u518d\u4e00\u6b21\u9a8c\u8bc1\u4e86GBR\u6a21\u578b\u7684\u51fa\u8272\u6027\u80fd\u3002\u901a\u8fc7\u6587\u7ae0\u7684SI\u5185\u5bb9\u53ef\u77e5\uff0cGBR\u9884\u6d4b\u5f97\u5230\u7684\u62e5\u6709\u6700\u4f73\u6d3b\u6027\u7684\u94f6\u94b4\u53cc\u539f\u5b50\u915e\u83c1\uff0c\u5b9e\u9645\u6d3b\u6027\u4e5f\u975e\u5e38\u4f18\u5f02\u3002\u901a\u8fc7Pearson\u76f8\u5173\u7cfb\u6570\u56fe\u4e0e\u7279\u5f81\u91cd\u8981\u6027\u997c\u56fe\u5206\u6790\u53ef\u77e5\uff0c\u4e24\u79cd\u8fc7\u6e21\u91d1\u5c5e\u539f\u5b50\u7684\u7535\u8d1f\u6027\u662f\u53cc\u539f\u5b50\u8fc7\u6e21\u91d1\u5c5e\u915e\u83c1CO2<\/sub>RR\u7535\u50ac\u5316\u5242\u6700\u91cd\u8981\u7684\u63cf\u8ff0\u7b26\u3002<\/p>\n

\"\"<\/p>\n

\u56fe<\/strong> 6<\/strong>. (a) DFT \u8ba1\u7b97\u503c\u4e0eGBR \u6a21\u578b\u9884\u6d4b\u503c\u7684\u6563\u70b9\u5bf9\u6bd4\u56fe\u3002 (b) 20\u4e2a\u9009\u5b9a\u7279\u5f81\u7684 Pearson \u76f8\u5173\u7cfb\u6570\u56fe\u3002(c) 20 \u4e2a\u7279\u5f81\u7684\u7279\u5f81\u91cd\u8981\u6027\u3002<\/p>\n

\u3010\u7a0b\u5e8f\u4ecb\u7ecd\u3011<\/strong><\/p>\n

\u6211\u4eec\u5f00\u53d1\u4e86\u76f8\u5e94\u7684\u8f6f\u4ef6\u5305DMCP\uff08https:\/\/github.com\/XuhaoWan\/DMCP\uff09\u6765\u4e3a\u5b9e\u73b0\u4e0a\u8ff0\u57fa\u4e8eDFT\u7406\u8bba\u548c\u673a\u5668\u5b66\u4e60\u52a0\u901f\u7684DFT-ML\u65b9\u6848\uff0c\u7528\u4e8e\u89e3\u51b3\u4e00\u7cfb\u5217\u66f4\u52a0\u590d\u6742\u7684\u6750\u6599\u8bbe\u8ba1\u4e0e\u6027\u80fd\u9884\u6d4b\u95ee\u9898\u3002 DMCP\u8f6f\u4ef6\u5305\u53ef\u4ee5\u9884\u6d4b\u590d\u6742\u7cfb\u7edf\uff08\u5982\u53cc\u539f\u5b50\u50ac\u5316\u5242\uff0c\u9ad8\u71b5\u5408\u91d1\uff09\u7684\u50ac\u5316\u6027\u80fd\uff0c\u5e76\u901a\u8fc7\u9002\u5f53\u7684\u7b97\u6cd5\u9009\u62e9\u548c\u6570\u636e\u7279\u5f81\u63ed\u793a\u786e\u5b9a\u5176\u6f5c\u5728\u50ac\u5316\u6d3b\u6027\u7684\u5185\u5728\u63cf\u8ff0\u7b26\u3002<\/p>\n

\u4e3b\u8981\u7279\u6027<\/strong><\/p>\n

1.\u5341\u79cd\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\uff1aGBR\u3001KNR\u3001SVR\u3001GPR\u3001FNN\u3001RFR\u3001ETR\u3001KRR\u3001LASSO\u548cENR\u3002<\/p>\n

2.\u591a\u79cd\u63d0\u9ad8\u6a21\u578b\u51c6\u786e\u6027\u7684\u65b9\u6cd5\uff1a\u6570\u636e\u96c6\u62c6\u5206\u3001\u4ea4\u53c9\u9a8c\u8bc1\u3001\u91cd\u590d\u8bd5\u9a8c\u3002<\/p>\n

3.\u53ef\u7528\u4e8e\u8fdb\u4e00\u6b65\u7814\u7a76\u7684\u53ef\u89c6\u5316\u6a21\u5757\u3002<\/p>\n

\u3010\u6d41\u7a0b\u6846\u67b6\u3011<\/strong><\/p>\n

\"\"<\/p>\n

\u4e0a\u56fe\u6e05\u695a\u5730\u5217\u51fa\u4e86DMCP\u7684\u8be6\u7ec6\u6d41\u7a0b\u3002\u9996\u5148\u901a\u8fc7\u7279\u5f81\u5de5\u7a0b\u9009\u5b9a\u5168\u9762\u7684\u3001\u6070\u5f53\u7684\u3001\u51c6\u786e\u7684\u6a21\u578b\u8f93\u5165\u7279\u5f81\u3002\u968f\u540e\u6309\u7167\u9009\u5b9a\u7279\u5f81\uff0c\u901a\u8fc7\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u4e0e\u5df2\u6709\u6570\u636e\u5e93\u5efa\u7acb\u6574\u4e2a\u6570\u636e\u96c6\u5e76\u8f6c\u5316\u4e3acsv\u683c\u5f0f\u3002\u5bf9\u539f\u59cb\u6570\u636e\u96c6\u8fdb\u884c\u9884\u5904\u7406\u5e76\u62c6\u5206\u4e3a\u8bad\u7ec3\u96c6\u4e0e\u6d4b\u8bd5\u96c6\u540e\uff0c\u9996\u5148\u5728\u8bad\u7ec3\u96c6\u4e0a\u5efa\u7acb\u9009\u5b9a\u7684\u7b97\u6cd5\u5bf9\u5e94\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff0c\u968f\u540e\u53c2\u8003\u6d4b\u8bd5\u96c6\u4e0a\u7684\u8868\u73b0\uff0c\u901a\u8fc7\u91cd\u590d\u8bd5\u9a8c\u3001\u4ea4\u53c9\u9a8c\u8bc1\u3001\u53c2\u6570\u8c03\u8282\u7b49\u65b9\u5f0f\u8fdb\u4e00\u6b65\u4f18\u5316\u6a21\u578b\u8868\u73b0\u3002<\/p>\n

\u8bad\u7ec3\u5b8c\u6210\u4e4b\u540e\uff0c\u9009\u5b9a\u51e0\u79cd\u7b97\u6cd5\u4e2d\u6a21\u578b\u6027\u80fd\u6700\u4f73\u7684\u4e00\u79cd\u4ee5\u8fdb\u884c\u8fdb\u4e00\u6b65\u7814\u7a76\uff0c\u5982\u6d3b\u6027\u9884\u6d4b\u4e0e\u673a\u7406\u5206\u6790\u3002DMCP\u96c6\u6210\u4e86\u591a\u79cd\u53ef\u89c6\u5316\u65b9\u6cd5\uff0c\u5305\u62ec\u6a21\u578b\u8868\u73b0\u5bf9\u6bd4\u6761\u5f62\u56fe\u3001R2<\/sup>\u5f97\u5206\u5c0f\u63d0\u7434\u56fe\uff08\u91cd\u590d\u8bd5\u9a8c\uff09\u3001\u8bad\u7ec3\u6570\u636e\u96c6\u548c\u6d4b\u8bd5\u6570\u636e\u96c6\u6563\u70b9\u56fe\uff08\u6a21\u578b\u9009\u5b9a\u540e\uff09\u3001Pearson\u76f8\u5173\u7cfb\u6570\u56fe\u548c\u7279\u5f81\u91cd\u8981\u6027\u56fe\u3002\u53ef\u89c6\u5316\u6a21\u5757\u5bf9\u4e8e\u6574\u4e2a\u5de5\u4f5c\u6d41\u7a0b\u7684\u8bb8\u591a\u90e8\u5206\u662f\u53ef\u9009\u7684\uff0c\u5bf9\u4e8e\u6a21\u578b\u9009\u62e9\u548c\u7ed3\u679c\u5206\u6790\u5f88\u6709\u7528\u3002\u6700\u540e\u7a0b\u5e8f\u5c06\u8f93\u51fa\u7ed3\u679c\uff0c\u5305\u62eccsv\u683c\u5f0f\u7684\u6570\u636e\u4ee5\u53ca\u4e0e\u53ef\u89c6\u5316\u6a21\u5757\u76f8\u5e94\u7684\u56fe\u7247\u3002<\/p>\n

\u3010\u7a0b\u5e8f\u5e94\u7528\u53ca\u63a8\u5e7f\u3011<\/strong><\/p>\n

DMCP\u5177\u4f53\u7684\u8f93\u5165\u6587\u4ef6\u683c\u5f0f\u4e0e\u5404\u53c2\u6570\u7684\u8be6\u7ec6\u610f\u4e49\u53ef\u67e5\u9605\u8bf4\u660e\u6587\u4ef6\uff08https:\/\/github.com\/XuhaoWan\/DMCP\/manual<\/a>\uff09\u3002\u8f6f\u4ef6\u7684\u4e0b\u8f7d\u3001\u5b89\u88c5\u3001\u6d41\u7a0b\u7684\u5b9e\u73b0\u4ee5\u53ca\u51e0\u4e2a\u529f\u80fd\u5e94\u7528\u7684\u7b80\u5355\u4f8b\u5b50\u53ef\u53c2\u8003\u5177\u4f53\u6559\u7a0b\uff08https:\/\/github.com\/XuhaoWan\/DMCP\/tutorial<\/a>\uff09\u3002\u8f6f\u4ef6\u672c\u8eab\u53ca\u5176\u5bf9\u5e94\u7684\u4f7f\u7528\u624b\u518c\u3001\u6559\u7a0b\u4ecd\u5728\u6301\u7eed\u66f4\u65b0\uff0c\u6b22\u8fce\u5927\u5bb6\u5173\u6ce8\u3002<\/p>\n

\u5b9e\u9645\u4e0a\uff0cDMCP\u6784\u5efa\u4e86\u4ece\u539f\u59cb\u6570\u636e\u5230\u673a\u5668\u5b66\u4e60\u6a21\u578b\u7684\u6574\u4e2a\u6d41\u7a0b\u6846\u67b6\uff0c\u56e0\u6b64\u5e76\u4e0d\u4ec5\u4ec5\u9650\u4e8e\u5e94\u7528\u5728\u590d\u6742\u7cfb\u7edf\u50ac\u5316\u8fd9\u4e00\u9886\u57df\u3002\u901a\u8fc7\u9002\u5f53\u7684\u7b97\u6cd5\u9009\u62e9\u4e0e\u7279\u5f81\u5de5\u7a0b\uff0cDMCP\u53ef\u5e94\u7528\u5728\u66f4\u5e7f\u7684\u5b66\u79d1\u4ea4\u53c9\u9886\u57df\uff0c\u4f8b\u5982\u51dd\u805a\u6001\u7269\u7406\u3001\u7eb3\u7c73\u836f\u7269\u5f00\u53d1\u4e0e\u7269\u8d28\u7a7a\u95f4\u63a2\u7d22\u7b49\u3002<\/p>\n

\u3010\u6587\u732e\u4fe1\u606f\u3011<\/strong><\/p>\n

Wan, Z. Zhang<\/strong>*<\/sup>, W. Yu, and Y. Guo*<\/sup><\/strong>, A density-functional-theory-based and machine-learning-accelerated hybrid method for intricate system catalysis. Materials Reports: Energy.<\/em> doi.org\/10.1016\/j.matre.2021.100046.https:\/\/www.sciencedirect.com\/science\/article\/pii\/S2666935821000811<\/a><\/p>\n

\u3010\u8865\u5145\u3011<\/strong><\/p>\n

\u90ed\u5b87\u94ee\u6559\u6388\u8bfe\u9898\u7ec4\u957f\u671f\u62db\u6536\u8ba1\u7b97\u6750\u6599\u5b66\u3001\u65b0\u578b\u534a\u5bfc\u4f53\u6750\u6599\u4e0e\u5668\u4ef6\u3001\u5149\u50ac\u5316\u65b0\u80fd\u6e90\u5668\u4ef6<\/strong>\u7b49\u65b9\u5411\u7684\u535a\u58eb\u540e\u7b49\u7814\u7a76\u4eba\u5458\uff0c\u548c\u7855\u58eb\/\u535a\u58eb\u7814\u7a76\u751f\uff0c\u8be6\u60c5\u8bf7\u67e5\u8be2\u62db\u8058\u7684\u5386\u53f2\u94fe\u63a5: \u6b66\u6c49\u5927\u5b66\u90ed\u5b87\u94ee\u6559\u6388\u8bfe\u9898\u7ec4\u62db\u8058\u535a\u58eb\u540e\u4e0e\u91cd\u70b9\u8d44\u52a9\u535a\u58eb\u540ehttps:\/\/mp.weixin.qq.com\/s\/e7GT-O4HBneQypgVJE6jKQ<\/a>\u548c\u6b66\u6c49\u5927\u5b66\u90ed\u5b87\u94ee\u6559\u6388\u8bfe\u9898\u7ec4\u62db\u6536\u7855\u535a\u7814\u7a76\u751f\u4e0e\u62db\u8058\u535a\u58eb\u540ehttps:\/\/mp.weixin.qq.com\/s\/L2ZZ6GWaiTJBFC3qucRA2A<\/a><\/p>\n

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[1] (Cover paper<\/strong>) X. Wan, Z. Zhang*<\/sup>, W. Yu, and Y. Guo*<\/sup>, A Density-functional-theory-based and Machine-learning-accelerated Hybrid Method for Intricate System Catalysis, Materials Reports: Energy<\/em> 25, 100046 (2021) https:\/\/doi.org\/10.1016\/j.matre.2021.100046<\/a><\/p>\n

[2] X. Wan, Z. Zhang*<\/sup>, H. Niu, Y. Yin, C. Shao, and Y. Guo*<\/sup>, Machine-Learning-Accelerated Catalytic Activity Predictions of Transition Metal Phthalocyanine Dual-Metal-Sites Catalysts for CO2 Reduction, J. Phys. Chem. Lett.<\/em> 12, 6111 (2021)<\/p>\n

[3] H. Niu#<\/sup>, Zhaofu Zhang#<\/sup>, X. Wang, X. Wan, C. Kuai*<\/sup>, and Y. Guo*<\/sup>, A feasible strategy for identifying single-atom catalysts towards electrochemical NO-to-NH3<\/sub> conversion, Small<\/em> (2021) DOI: 10.1002\/smll.202102396<\/p>\n

[4] Z. Wang#<\/sup>, Z. Zhang#<\/sup>, S. Liu, J. Robertson, and Y. Guo*<\/sup>, Electronic properties and tunability of the hexagonal SiGe alloys, Appl. Phys. Lett.<\/em> 118, 172101 (2021)<\/p>\n

[5] H. Niu#<\/sup>, X. Wan#<\/sup>, X. Wang, C. Shao, J. Robertson, Z. Zhang*<\/sup>, and Y. Guo*<\/sup>, Single-Atom Rhodium on Defective g-C3<\/sub>N4<\/sub>: A Promising Bifunctional Oxygen Electrocatalyst, ACS Sustainable Chem. Eng. <\/em>9, 3590, (2021)<\/p>\n

[6] Y. Yin, Z. Zhang*<\/sup>, H. Zhong, C. Shao, C. Zhang, J. Robertson, and Y. Guo*<\/sup>, Sub 5 nm Tellurium Nanowire Gate\u2013All\u2013Around MOSFETs from First Principles, ACS Appl. Mater. Interfaces<\/em>, 13, 3387 (2020)<\/p>\n

[7] H. Niu, Z. Zhang*<\/sup>, X. Wang, X. Wan, C. Shao, and Y. Guo*<\/sup>, Theoretical Insights into the Mechanism of Selective Nitrate-to-Ammonia Electroreduction on Single-Atom Catalyst, Adv. Funct. Mater. <\/em>31, 2008533 (2020)<\/p>\n

[8] Z. Wang, Z Zhang, C. Shao, J. Robertson, S. Liu*<\/sup>, and Y. Guo*<\/sup>, Defects and Passivation of the Sub-oxide Layers at SiO2<\/sub>\/4H-SiC(0001) Interface by First-Principles Calculation, IEEE Trans. Electron Devices<\/em> 68, 288 (2020)<\/p>\n

[9] X. Wang, H. Niu, Y. Liu, C. Shao, J. Robertson, Z. Zhang*<\/sup>, and Y. Guo*<\/sup>, Single-Atom Catalysis for CO2<\/sub> Electroreduction on Graphene: A First-Principles Study, Catal. Sci. Technol. <\/em>10, 8465 (2020)<\/p>\n

[10] X. Wan, H. Niu, Y. Yin, X. Wang, C. Shao, Z. Zhang*<\/sup>, and Y. Guo*<\/sup>, Enhanced Electrochemical Oxygen Evolution Reaction Activity on Natural Single-atom Catalyst Transition Metal Phthalocyanine: The Substrate Effect, Catal. Sci. Technol. <\/em>10, 8339 (2020)<\/p>\n

[11] S. Xu, Y. Yin, H. Niu, X. Wang, C. Shao, K. Xi, Z. Zhang*<\/sup>, Y. Guo*<\/sup>, Adsorption and diffusion of alkali atoms on FeX2<\/sub> (X=Se, S) surfaces for potassium-ion battery applications, Appl. Surf. Sci.<\/em> 536, 147774 (2020)<\/p>\n

[12] H. Niu, X. Wang, C. Shao, Z. Zhang*<\/sup>, and Y. Guo*<\/sup>, Computational Screening Single-Atom Catalysts Supported on g-CN for N2<\/sub> Reduction: High Activity and Selectivity, ACS Sustainable Chem. Eng.<\/em> 8, 13749 (2020)<\/p>\n

[13] Z. Wang#<\/sup>, Z. Zhang#<\/sup>, C. Shao, J. Robertson, S. Liu*<\/sup>, and Y. Guo*<\/sup>, Tuning the high-\u03ba oxide (HfO2<\/sub>, ZrO2<\/sub>)\/4H-SiC interface properties with a SiO2<\/sub> interlayer for power device applications, Appl. Surf. Sci.<\/em> 527, 146843 (2020)<\/p>\n

[14] Y. Yin, C. Shao, C. Zhang, Z. Zhang*<\/sup>, X. Zhang, J. Robertson and Y. Guo*<\/sup>, The Anisotropic Transportation Property of Antimonene MOSFET, ACS Appl. Mater. Interfaces<\/em>, 12, 22378 (2020)<\/p>\n

[15] (Hot paper<\/strong>) H. Niu, X. Wang, C. Shao, Y. Liu, Z. Zhang*<\/sup>, and Y. Guo*<\/sup>, Revealing the oxygen reduction reaction activity origin of single atoms supported on g-C3<\/sub>N4<\/sub> monolayers: a first-principles study, J. Mater. Chem. A<\/em> 8, 6555 (2020)<\/p>\n

[16] J. Lyu#<\/sup>, J. Pei#<\/sup>, Y. Guo#<\/sup>, J. Gong, H. Li*, A New Opportunity for 2D van der Waals Heterostructures: Making Steep\u2010Slope Transistors, Adv. Mater.<\/em> 32, 1906000 (2019)<\/p>\n

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