{"id":149185,"date":"2018-08-15T06:12:00","date_gmt":"2018-08-14T22:12:00","guid":{"rendered":"\/\/m.iemloyee.com\/?p=149185"},"modified":"2018-08-14T17:15:21","modified_gmt":"2018-08-14T09:15:21","slug":"nature%e7%bb%bc%e8%bf%b0%ef%bc%9a%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%ef%bc%88ml%ef%bc%89-%e7%a0%94%e7%a9%b6%e5%88%86%e5%ad%90%e5%92%8c%e6%9d%90%e6%96%99%e7%a7%91%e5%ad%a6%e7%9a%84%e6%96%b0","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=149185","title":{"rendered":"Nature\u7efc\u8ff0\uff1a\u673a\u5668\u5b66\u4e60\uff08ML\uff09\u2014\u7814\u7a76\u5206\u5b50\u548c\u6750\u6599\u79d1\u5b66\u7684\u65b0\u578b\u5229\u5668"},"content":{"rendered":"

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

\u859b\u5b9a\u8c14\u65b9\u7a0b\u4e3a\u5206\u5b50\u548c\u6750\u6599\u4e4b\u95f4\u63d0\u4f9b\u4e86\u5f3a\u5927\u7684\u7ed3\u6784-\u6027\u80fd\u5173\u7cfb\u3002\u5bf9\u4e8e\u7ed9\u5b9a\u7684\u5316\u5b66\u5143\u7d20\u7684\u7a7a\u95f4\u5206\u5e03\uff0c\u53ef\u4ee5\u7528\u6765\u63cf\u8ff0\u7535\u5b50\u7684\u5206\u5e03\u4ee5\u53ca\u5e7f\u6cdb\u7684\u7269\u7406\u53cd\u5e94\u3002\u5176\u4e2d\uff0c\u91cf\u5b50\u529b\u5b66\u7684\u53d1\u5c55\u4e3a\u5316\u5b66\u952e\u63d0\u4f9b\u4e86\u4e25\u8c28\u7684\u7406\u8bba\u57fa\u7840\uff0c\u4ece\u800c\u884d\u751f\u51fa\u65b0\u7684\u5b66\u79d1\u2014\u2014\u91cf\u5b50\u5316\u5b66\u3002\u8ba1\u7b97\u5316\u5b66\u9886\u57df\u5728\u4e8c\u5341\u4e00\u4e16\u7eaa\u53d8\u5f97\u8d8a\u6765\u8d8a\u5177\u6709\u9884\u6d4b\u6027\uff0c\u5176\u5177\u6709\u5e7f\u6cdb\u7684\u5e94\u7528\uff0c\u5982\u7528\u4e8e\u6e29\u5ba4\u6c14\u4f53\u8f6c\u5316\u7684\u50ac\u5316\u5242\u5f00\u53d1\u3001\u7528\u4e8e\u6355\u80fd\u548c\u50a8\u80fd\u7684\u6750\u6599\u7814\u53d1\u4ee5\u53ca\u8ba1\u7b97\u673a\u8f85\u52a9\u836f\u7269\u8bbe\u8ba1\u7b49\u3002\u73b0\u4ee3\u5316\u5b66\u6a21\u62df\u5de5\u5177\u5305\u53ef\u4ee5\u5728\u5b9e\u9a8c\u5ba4\u5408\u6210\u5316\u5408\u7269\u4e4b\u524d\u5c31\u9884\u6d4b\u51fa\u5176\u6027\u8d28\uff08\u5177\u6709\u5408\u7406\u7684\u51c6\u786e\u5ea6\uff09\uff1b\u9ad8\u901a\u91cf\u8ba1\u7b97\u673a\u7b5b\u9009\u5df2\u7ecf\u53d8\u6210\u4e00\u79cd\u5e38\u6001\uff0c\u4f7f\u79d1\u5b66\u5bb6\u6709\u80fd\u529b\u53bb\u8ba1\u7b97\u6210\u5343\u4e0a\u4e07\u79cd\u5316\u5408\u7269\u7684\u6027\u8d28\uff0c\u800c\u8fd9\u53ea\u662f\u4f5c\u4e3a\u5355\u9879\u7814\u7a76\u7684\u4e00\u90e8\u5206\uff1b\u4f5c\u4e3a\u4e00\u79cd\u53ef\u4ee5\u8ba1\u7b97\u56fa\u4f53\u7ed3\u6784\u548c\u884c\u4e3a\u7684\u6210\u719f\u6280\u672f\u2014\u2014\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\uff0c\u4e5f\u5df2\u7ecf\u80fd\u591f\u5f00\u53d1\u5e7f\u6cdb\u7684\u6570\u636e\u5e93\uff0c\u5176\u53ef\u4ee5\u6db5\u76d6\u5df2\u77e5\u548c\u5047\u8bbe\u7cfb\u7edf\u7684\u8ba1\u7b97\u5c5e\u6027\uff0c\u5305\u62ec\u6709\u673a\u548c\u65e0\u673a\u6676\u4f53\u3001\u5355\u5206\u5b50\u548c\u91d1\u5c5e\u5408\u91d1\u7b49\u3002<\/p>\n

\u5f53\u4ee3\u4eba\u5de5\u667a\u80fd\u65b9\u6cd5\u7684\u51fa\u73b0\u6709\u53ef\u80fd\u5927\u5927\u6539\u53d8\u548c\u63d0\u9ad8\u8ba1\u7b97\u673a\u5728\u79d1\u5b66\u4e0e\u5de5\u7a0b\u9886\u57df\u7684\u4f5c\u7528\uff0c\u5927\u6570\u636e\u4e0e\u4eba\u5de5\u667a\u80fd\u5730\u5b8c\u7f8e\u7ed3\u5408\u5df2\u7ecf\u88ab\u79f0\u4e3a\u662f\u201c\u79d1\u5b66\u7684\u7b2c\u56db\u8303\u5f0f\u201d\u548c\u201c\u7b2c\u56db\u6b21\u5de5\u4e1a\u9769\u547d\u201d\uff0c\u5176\u5728\u5316\u5b66\u9886\u57df\u7684\u5e94\u7528\u6b63\u4ee5\u60ca\u4eba\u7684\u901f\u5ea6\u589e\u957f\u3002\u8fd1\u51e0\u5e74\u5df2\u7ecf\u5f97\u5230\u8fc5\u901f\u53d1\u5c55\u7684\u4eba\u5de5\u667a\u80fd\u5b50\u9886\u57df\u5f53\u5c5e\u673a\u5668\u5b66\u4e60\uff0c\u673a\u5668\u5b66\u4e60\u7684\u6838\u5fc3\u5728\u4e8e\u7edf\u8ba1\u7b97\u6cd5\uff0c\u5176\u8fd0\u884c\u8fc7\u7a0b\u4e0e\u7814\u7a76\u4eba\u5458\u76f8\u4f3c\uff0c\u968f\u7740\u8bad\u7ec3\u6b21\u6570\u7684\u589e\u591a\u800c\u63d0\u9ad8\u81ea\u8eab\u80fd\u529b\u3002\u8fd9\u79cd\u6280\u672f\u9002\u5408\u89e3\u51b3\u4e00\u4e9b\u6d89\u53ca\u5230\u5927\u578b\u7ec4\u5408\u7a7a\u95f4\u548c\u975e\u7ebf\u6027\u8fc7\u7a0b\u7b49\u590d\u6742\u95ee\u9898\uff0c\u800c\u8fd9\u4e9b\u95ee\u9898\u4f7f\u7528\u4f20\u7edf\u6280\u672f\u6709\u7684\u4e0d\u80fd\u89e3\u51b3\uff0c\u6709\u7684\u9700\u8981\u6d88\u8017\u5f88\u9ad8\u7684\u8ba1\u7b97\u6210\u672c\u624d\u80fd\u89e3\u51b3\u3002<\/p>\n

\"\"<\/p>\n

\u7efc\u8ff0\u603b\u89c8\u56fe<\/strong><\/p>\n

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

\u8fd1\u65e5\uff0c\u5317\u5361\u7f57\u6765\u7eb3\u5927\u5b66\u6559\u5802\u5c71\u5206\u6821Olexandr Isayev\u6559\u6388<\/strong>\u548c\u4f26\u6566\u5e1d\u56fd\u7406\u5de5\u5b66\u9662Aron Walsh\uff08\u5171\u540c\u901a\u8baf\u4f5c\u8005\uff09<\/strong>\u5728\u56fd\u9645\u8457\u540d\u671f\u520aNature<\/strong>\u4e0a\u53d1\u8868\u9898\u4e3a\u201cMachine learning for molecular and materials science<\/strong>\u201d\u7684\u7efc\u8ff0\u6587\u7ae0\uff0c\u6587\u7ae0\u603b\u7ed3\u4e86\u673a\u5668\u5b66\u4e60\u7528\u4e8e\u5316\u5b66\u4e0e\u6750\u6599\u9886\u57df\u7684\u6700\u65b0\u8fdb\u5c55\u3002\u6587\u4e2d\u6982\u8ff0\u4e86\u9002\u7528\u4e8e\u89e3\u51b3\u8be5\u9886\u57df\u7814\u7a76\u95ee\u9898\u7684\u673a\u5668\u5b66\u4e60\u6280\u672f\uff0c\u4ee5\u53ca\u5728\u8be5\u9886\u57df\u7684\u672a\u6765\u53d1\u5c55\u65b9\u5411\u3002\u540c\u65f6\u4e5f\u8bbe\u60f3\u4e86\u4e00\u4e2a\u53ef\u4ee5\u901a\u8fc7\u4eba\u5de5\u667a\u80fd\u6765\u52a0\u901f\u5206\u5b50\u548c\u6750\u6599\u7684\u8bbe\u8ba1\u3001\u5408\u6210\u3001\u8868\u5f81\u548c\u5e94\u7528\u7684\u524d\u666f\u3002\u5728\u8fd9\u7bc7\u6587\u7ae0\u4e2d\uff0c\u7814\u7a76\u4eba\u5458\u56de\u987e\u4e86\u673a\u5668\u5b66\u4e60\u7684\u57fa\u7840\u77e5\u8bc6\uff0c\u786e\u5b9a\u4e86\u73b0\u6709\u65b9\u6cd5\u6709\u671b\u52a0\u901f\u7814\u7a76\u8fdb\u7a0b\u7684\u9886\u57df\uff0c\u5e76\u4e14\u8003\u8651\u4e86\u5b9e\u73b0\u66f4\u5e7f\u6cdb\u7684\u5f71\u54cd\u6240\u9700\u8981\u7684\u53d1\u5c55\u65b9\u5411\u3002<\/p>\n

1 \u673a\u5668\u5b66\u4e60\u7684\u77e5\u8bc6\u4e0e\u65b9\u6cd5
\n \u901a\u8fc7\u88ab\u7ed9\u5b9a\u8db3\u591f\u6570\u636e\u548c\u89c4\u5219\u53d1\u73b0\u7b97\u6cd5\u7684\u673a\u5668\u5b66\u4e60\uff0c\u8ba1\u7b97\u673a\u80fd\u591f\u5728\u65e0\u4eba\u4e3a\u8f93\u5165\u7684\u6761\u4ef6\u4e0b\u8bc6\u522b\u6240\u6709\u5df2\u77e5\u7684\u7269\u7406\u5b9a\u5f8b\uff08\u6709\u53ef\u80fd\u662f\u5f53\u524d\u8fd8\u672a\u77e5\u7684\u5b9a\u5f8b\uff09\u3002\u4e0e\u4f20\u7edf\u8ba1\u7b97\u76f8\u6bd4\uff0c\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u53ef\u4ee5\u901a\u8fc7\u8bc4\u4f30\u4e00\u90e8\u5206\u6570\u636e\u96c6\u4ee5\u53ca\u5efa\u7acb\u4e00\u4e2a\u6a21\u578b\u6765\u8fdb\u884c\u9884\u6d4b\uff0c\u4ece\u800c\u5b66\u4e60\u6784\u6210\u6570\u636e\u96c6\u57fa\u7840\u7684\u89c4\u5219\u3002<\/p>\n

1.1 \u6570\u636e\u6536\u96c6
\n \u673a\u5668\u5b66\u4e60\u5305\u62ec\u4ece\u73b0\u6709\uff08\u8bad\u7ec3\uff09\u6570\u636e\u4e2d\u5b66\u4e60\u7684\u6a21\u578b\u3002\u6570\u636e\u53ef\u80fd\u9700\u8981\u521d\u59cb\u5316\u9884\u5904\u7406\uff0c\u5728\u6b64\u671f\u95f4\u8bc6\u522b\u548c\u5904\u7406\u4e22\u5931\u6216\u8005\u4f2a\u9020\u7684\u5143\u7d20\u3002\u8bc6\u522b\u548c\u79fb\u9664\u6240\u51fa\u73b0\u7684\u9519\u8bef\u5bf9\u4e8e\u907f\u514d\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u88ab\u8bef\u5bfc\u81f3\u5173\u91cd\u8981\u3002<\/p>\n

1.2 \u6570\u636e\u8868\u793a
\n \u5373\u4f7f\u539f\u59cb\u7684\u79d1\u5b66\u6570\u636e\u662f\u6570\u5b57\u7c7b\u578b\u7684\uff0c\u4f46\u6709\u7684\u6570\u636e\u6240\u5448\u73b0\u7684\u5f62\u5f0f\u5e38\u5e38\u4f1a\u5f71\u54cd\u5b66\u4e60\u3002\u4f8b\u5982\uff0c\u5728\u5f88\u591a\u5149\u8c31\u4e2d\uff0c\u5176\u4fe1\u53f7\u662f\u5728\u65f6\u57df\u5185\u83b7\u53d6\u7684\uff0c\u4f46\u5bf9\u4e8e\u89e3\u91ca\u5176\u73b0\u8c61\u65f6\uff0c\u5219\u9700\u8981\u4f7f\u7528\u5085\u91cc\u53f6\u53d8\u6362\u5c06\u5176\u8f6c\u6362\u4e3a\u9891\u57df\u3002\u8fd9\u79cd\u5c06\u539f\u59cb\u6570\u636e\u8f6c\u6362\u67d0\u4e9b\u66f4\u9002\u5408\u4e8e\u7b97\u6cd5\u7684\u8fc7\u7a0b\u88ab\u79f0\u4e3a\u7279\u5f81\u5316\u6216\u8005\u7279\u5f81\u5de5\u7a0b\u3002<\/p>\n

1.3 \u5b66\u4e60\u8005\u7684\u9009\u62e9
\n \u5f53\u6570\u636e\u96c6\u5df2\u7ecf\u88ab\u5408\u9002\u5730\u6536\u96c6\u6216\u5c55\u793a\u65f6\uff0c\u662f\u65f6\u5019\u9009\u62e9\u4e00\u4e2a\u6a21\u578b\u53bb\u5b66\u4e60\u5b83\u3002\u76ee\u524d\uff0c\u5b58\u5728\u7740\u5e7f\u6cdb\u7684\u6a21\u578b\u7c7b\u578b\uff08\u5b66\u4e60\u8005\uff09\u7528\u4e8e\u6a21\u578b\u7684\u5efa\u7acb\u548c\u9884\u6d4b\u3002\u76d1\u7763\u5f0f\u7684\u5b66\u4e60\u6a21\u578b\u53ef\u4ee5\u9884\u6d4b\u79bb\u6563\u96c6\uff08\u5982\u5c06\u6750\u6599\u5206\u4e3a\u91d1\u5c5e\u548c\u7edd\u7f18\u4f53\uff09\u6216\u8fde\u7eed\u96c6\uff08\u5982\u6781\u5316\u7387\uff09\u5185\u7684\u8f93\u51fa\u503c\u3002\u901a\u5e38\uff0c\u4e3a\u79bb\u6563\u96c6\u5efa\u7acb\u4e00\u4e2a\u6a21\u578b\u9700\u8981\u5206\u7c7b\uff0c\u800c\u4e3a\u8fde\u7eed\u96c6\u5efa\u7acb\u6a21\u578b\u5219\u9700\u8981\u56de\u5f52\u3002<\/p>\n

2 \u52a0\u901f\u79d1\u5b66\u65b9\u6cd5
\n \u4e0d\u8bba\u662f\u901a\u8fc7\u5b9e\u9a8c\u6570\u636e\u7684\u5217\u4e3e\u6216\u5206\u6790\uff0c\u8fd8\u662f\u5316\u5b66\u76f4\u89c9\u4e0a\u7684\u7f16\u7e82\uff0c\u4fe1\u606f\u5b66\u5728\u6307\u5bfc\u5b9e\u9a8c\u5316\u5b66\u5bb6\u65b9\u9762\u7684\u5e94\u7528\u6b63\u5728\u5feb\u901f\u63a8\u8fdb\u3002\u8fd9\u90e8\u5206\u4e3b\u8981\u4ecb\u7ecd\u673a\u5668\u5b66\u4e60\u5982\u4f55\u6709\u52a9\u4e8e\u51cf\u5c11\u5316\u5b66\u548c\u6750\u6599\u8bbe\u8ba1\u3001\u5408\u6210\u3001\u8868\u5f81\u548c\u5efa\u6a21\u7b49\u65b9\u9762\u7684\u969c\u788d\uff0c\u4e5f\u4ecb\u7ecd\u4e86\u4e00\u4e9b\u4eba\u5de5\u667a\u80fd\u9886\u57df\u7684\u91cd\u8981\u8fdb\u5c55\u800c\u5bf9\u73b0\u6709\u6587\u732e\u8fdb\u884c\u6570\u636e\u6316\u6398\u3002<\/p>\n

2.1 \u6307\u5bfc\u5316\u5b66\u5408\u6210
\n \u6709\u673a\u5316\u5b66\u5bb6\u662f\u6700\u65e9\u8ba4\u8bc6\u5230\u8ba1\u7b97\u65b9\u6cd5\u6709\u671b\u7528\u4e8e\u5b9e\u9a8c\u5ba4\u4e2d\u7684\u79d1\u5b66\u5bb6\u4e4b\u4e00\u3002\u5728\u5408\u6210\u5316\u5b66\u8def\u5f84\u4e2d\uff0c\u6bcf\u4e00\u6b65\u53cd\u5e94\u7684\u8f6c\u5316\u6b21\u6570\u4e00\u822c\u90fd\u572880\u5230\u6570\u5343\u4e4b\u95f4\uff0c\u76f8\u6bd4\u4e4b\u4e0b\uff0c\u56fd\u9645\u8c61\u68cb\u4e2d\u6bcf\u4e2a\u6e38\u620f\u7684\u4f4d\u7f6e\u4ec5\u6709\u51e0\u5341\u79cd\u53ef\u80fd\u5730\u79fb\u52a8\u3002\u5728\u5316\u5b66\u5408\u6210\u4e2d\uff0c\u9700\u8981\u4eba\u7c7b\u4e13\u5bb6\u6765\u6307\u5b9a\u7279\u5b9a\u7684\u6761\u4ef6\u548c\u4e0a\u4e0b\u6b65\u7684\u89c4\u5219\uff0c\u8fd9\u4e9b\u89c4\u5219\u5728\u7ed9\u5b9a\u7684\u6b65\u9aa4\u4e2d\u6392\u9664\u4e86\u5927\u91cf\u53ef\u80fd\u7528\u5230\u7684\u8bd5\u5242\uff0c\u9650\u5236\u4e86\u53ef\u4f9b\u9009\u62e9\u7684\u7b97\u6cd5\u6570\u91cf\u3002\u5982\u679c\u4f9d\u8d56\u4e8e\u4f20\u7edf\u7b97\u6cd5\u7684\u673a\u5668\u8981\u4e0e\u4e13\u5bb6\u7ade\u4e89\uff0c\u90a3\u4e48\u4e0a\u4e0b\u6b65\u89c4\u5219\uff08\u901a\u5e38\u662f\u6570\u5343\u4e2a\uff09\u5c31\u663e\u5f97\u81f3\u5173\u91cd\u8981\u3002<\/p>\n

\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u5bf9\u9884\u6d4b\u5316\u5b66\u5408\u6210\u8def\u5f84\u8868\u73b0\u51fa\u7279\u6b8a\u7684\u5e94\u7528\u524d\u666f\uff0c\u5176\u901a\u8fc7\u5c06\u57fa\u4e8e\u89c4\u5219\u7684\u4e13\u5bb6\u7cfb\u7edf\u548c\u795e\u7ecf\u7f51\u7edc\u76f8\u7ed3\u5408\u7684\u65b9\u6848\u6765\u5b9e\u73b0\u8fd9\u4e00\u76ee\u7684\uff0c\u800c\u8be5\u795e\u7ecf\u7f51\u7edc\u662f\u5bf9\u5019\u9009\u5408\u6210\u8def\u5f84\u7684\u6392\u5e8f\u6216\u8005\u662f\u901a\u8fc7\u5e94\u7528\u89c4\u5219\u5bf9\u9884\u6d4b\u4ea7\u7269\u7684\u53ef\u80fd\u6027\u8fdb\u884c\u7ec4\u5408\u800c\u751f\u6210\u7684\u3002\u6b64\u5916\uff0c\u4e5f\u5df2\u7ecf\u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8e\u89c4\u5219\u5408\u6210\u9884\u6d4b\u7684\u66ff\u4ee3\u65b9\u6848\u2014\u2014\u5e8f\u5217-\u5e8f\u5217\u6cd5\uff0c\u5176\u57fa\u4e8e\u6709\u673a\u5316\u5b66\u5bb6\u548c\u8bed\u8a00\u5b66\u4e4b\u95f4\u7684\u8054\u7cfb\u3002<\/p>\n

\u9664\u4e86\u76ee\u6807\u5206\u5b50\u7684\u5408\u6210\uff0c\u673a\u5668\u5b66\u4e60\u6a21\u578b\u53ef\u4ee5\u7528\u4e8e\u8bc4\u4f30\u4ea7\u7269\u7ed3\u6676\u7684\u53ef\u80fd\u6027\u3002\u901a\u8fc7\u5e94\u7528\u7279\u5f81\u9009\u62e9\u6280\u672f\uff0c\u5df2\u7ecf\u8bc1\u660e\u4e86\u4e00\u4e2a\u53cc\u53c2\u6570\u6a21\u578b\u80fd\u591f\u9884\u6d4b\u6240\u7ed9\u5b9a\u7684\u5206\u5b50\u662f\u5426\u80fd\u591f\u7ed3\u6676\uff0c\u5176\u51c6\u786e\u5ea6\u9ad8\u8fbe80%\u3002\u5173\u952e\u7684\u662f\uff0c\u8be5\u6a21\u578b\u53ef\u4ee5\u83b7\u5f97\u8d85\u8fc72000\u79cd\u6676\u4f53\u548c\u975e\u6676\u4f53\u5316\u5408\u7269\u7684\u8bad\u7ec3\u96c6\u3002<\/p>\n

2.2 \u8f85\u52a9\u591a\u7ef4\u8868\u5f81
\n \u5206\u5b50\u548c\u6750\u6599\u7684\u7ed3\u6784\u901a\u5e38\u662f\u901a\u8fc7\u5404\u79cd\u5b9e\u9a8c\u65b9\u6cd5\u7684\u7ec4\u5408\u6240\u63a8\u65ad\u51fa\u6765\u7684\uff0c\u4f8b\u5982X\u5c04\u7ebf\u4e2d\u5b50\u884d\u5c04\u3001\u78c1\u81ea\u65cb\u5171\u632f\u548c\u632f\u52a8\u5149\u8c31\u7b49\u3002\u6bcf\u79cd\u65b9\u6cd5\u90fd\u6709\u5176\u7279\u5b9a\u7684\u7075\u654f\u5ea6\uff0c\u800c\u4e14\u6bcf\u79cd\u65b9\u6cd5\u7684\u4fe1\u606f\u90fd\u662f\u4e92\u8865\u7684\u3002\u4e0d\u5e78\u7684\u662f\uff0c\u5f88\u5c11\u5c06\u6240\u5f97\u7684\u6570\u636e\u5b8c\u5168\u540c\u5316\u4e3a\u539f\u5b50\u7ed3\u6784\u7684\u7edf\u4e00\u5316\u63cf\u8ff0\u7b26\u3002\u4e00\u79cd\u89e3\u51b3\u65b9\u6848\u662f\u5c06\u5b9e\u65f6\u6570\u636e\u5408\u5e76\u5230\u6a21\u578b\u4e2d\uff0c\u518d\u5c06\u5176\u7ed3\u679c\u8fd4\u56de\u5230\u5b9e\u9a8c\u4e2d\uff0c\u5f62\u6210\u53cd\u9988\u56de\u8def\u3002\u800c\u673a\u5668\u5b66\u4e60\u6b63\u662f\u4ee3\u8868\u4e86\u4e00\u79cd\u53ef\u4ee5\u5b9e\u73b0\u5408\u6210\u3001\u6210\u50cf\u3001\u7406\u8bba\u548c\u6a21\u62df\u7b49\u65b9\u9762\u534f\u540c\u4f5c\u7528\u7684\u7edf\u4e00\u6846\u67b6\u3002<\/p>\n

2.3 \u52a0\u5f3a\u7406\u8bba\u5316\u5b66
\n \u76ee\u524d\uff0c\u5bf9\u4e8e\u6210\u529f\u7684\u7814\u7a76\u9879\u76ee\u6765\u8bf4\uff0c\u6a21\u578b\u901a\u5e38\u88ab\u8ba4\u4e3a\u662f\u4e0e\u5408\u6210\u548c\u8868\u5f81\u540c\u7b49\u91cd\u8981\u7684\u3002\u4f7f\u7528\u539f\u5b50\u6a21\u62df\uff0c\u539f\u5219\u4e0a\u53ef\u4ee5\u8ba1\u7b97\u51fa\u4efb\u4f55\u5316\u5b66\u7ec4\u6210\u548c\u539f\u5b50\u7ed3\u6784\u7684\u5206\u5b50\u548c\u6750\u6599\u7684\u6027\u8d28\u3002\u57fa\u4e8eDFT\u65b9\u6cd5\u5df2\u7ecf\u6210\u529f\u7684\u7528\u4e8e\u9884\u6d4b\u591a\u79cd\u5316\u5408\u7269\u7684\u6027\u8d28\uff0c\u5728\u5408\u7406\u7684\u6210\u672c\u4e0b\u53ef\u4ee5\u5b9e\u73b0\u5f88\u9ad8\u7684\u51c6\u786e\u5ea6\uff0c\u867d\u7136\u5728\u5176\u4ed6\u65b9\u9762\u5b58\u5728\u4e0d\u8db3\uff0c\u4f46\u7814\u7a76\u4eba\u5458\u4e5f\u5728\u4e0d\u65ad\u7684\u4f18\u5316\u8fd9\u79cd\u65b9\u6cd5\u3002<\/p>\n

2.4 \u65b0\u578b\u5316\u5408\u7269\u7684\u53d1\u73b0
\n \u673a\u5668\u5b66\u4e60\u53ef\u4ee5\u63ed\u793a\u53d1\u73b0\u5316\u5408\u7269\u7684\u65b0\u65b9\u6cd5\u3002\u5c06\u7cfb\u7edf\u63cf\u8ff0\u7b26\u4e0e\u7406\u60f3\u6027\u80fd\u76f8\u7ed3\u5408\u7684\u6a21\u578b\u5df2\u7ecf\u7528\u4e8e\u63ed\u793a\u4ee5\u524d\u672a\u77e5\u7684\u7ed3\u6784-\u6027\u80fd\u5173\u7cfb\u3002\u8fc4\u4eca\u4e3a\u6b62\uff0c\u5206\u5b50\u548c\u6750\u6599\u5316\u5b66\u9886\u57df\u5728\u8bbe\u8ba1\u65b0\u578b\u5316\u5408\u7269\u65b9\u9762\u7ecf\u5386\u4e86\u4e0d\u540c\u7a0b\u5ea6\u7684\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\uff0c\u5176\u90e8\u5206\u539f\u56e0\u5728\u4e8e\u6676\u4f53\u7ed3\u6784\u548c\u5f62\u6001\u7b49\u65b9\u9762\u4ecd\u7136\u6709\u5f88\u591a\u6311\u6218\u3002\u5373\u4f7f\u8fd9\u6837\uff0c\u673a\u5668\u5b66\u4e60\u4ecd\u7136\u5df2\u7ecf\u5728\u9884\u6d4b\u6676\u4f53\u6750\u6599\u3001\u5206\u5b50\u79d1\u5b66\u7b49\u9886\u57df\u5f97\u5230\u5e7f\u6cdb\u7684\u53d1\u5c55\u3002<\/p>\n

2.5 \u56de\u6536\u6587\u732e
\n \u673a\u5668\u5b66\u4e60\u6700\u65b0\u8fdb\u5c55\u7684\u6700\u540e\u4e00\u4e2a\u5e94\u7528\u9886\u57df\u662f\u5229\u7528\u5df2\u7ecf\u5b58\u5728\u7684\u5927\u91cf\u77e5\u8bc6\u3002\u5c3d\u7ba1\u79d1\u5b66\u6587\u732e\u4e3a\u7814\u7a76\u8005\u63d0\u4f9b\u4e86\u4e30\u5bcc\u7684\u4fe1\u606f\uff0c\u4f46\u7531\u4e8e\u671f\u520a\u3001\u6587\u7ae0\u548c\u6570\u636e\u5e93\u7684\u6fc0\u589e\u4e5f\u4f7f\u5f97\u5bfc\u822a\u53d8\u5f97\u8d8a\u6765\u8d8a\u56f0\u96be\u3002\u6587\u672c\u6316\u6398\u5df2\u7ecf\u6210\u4e3a\u4ece\u975e\u7ed3\u6784\u5316\u6587\u672c\u6e90\u4e2d\u8bc6\u522b\u5e76\u63d0\u53d6\u4fe1\u606f\u7684\u4e00\u79cd\u975e\u5e38\u53d7\u6b22\u8fce\u7684\u65b9\u6cd5\u3002\u800c\u7531\u4e8e\u4e66\u9762\u8d44\u6e90\u7684\u5f02\u6784\u6027\uff0c\u4f7f\u5f97\u76f8\u5173\u4fe1\u606f\u7684\u81ea\u52a8\u63d0\u53d6\u7edd\u975e\u6613\u4e8b\u3002\u4e3a\u4e86\u89e3\u51b3\u8fd9\u4e00\u95ee\u9898\uff0c\u6587\u672c\u6316\u6398\u5df2\u7ecf\u53d1\u5c55\u6210\u4e3a\u4e00\u4e2a\u5c06\u6587\u672c\u5904\u7406\u548c\u673a\u5668\u5b66\u4e60\u6280\u672f\u76f8\u7ed3\u5408\u7684\u4e13\u4e1a\u9886\u57df\u3002<\/p>\n

3 \u673a\u5668\u5b66\u4e60\u524d\u6cbf\u8fdb\u5c55
\n \u673a\u5668\u5b66\u4e60\u7684\u8fdb\u4e00\u6b65\u7a81\u7834\u53ef\u4ee5\u5728\u5206\u5b50\u548c\u6750\u6599\u7684\u81ea\u52a8\u5316\u8bbe\u8ba1\u65b9\u9762\u53d6\u5f97\u66f4\u5927\u7684\u8fdb\u6b65\u3002\u5177\u4f53\u6709\u4ee5\u4e0b\u51e0\u4e2a\u65b9\u9762\uff1a\u4ece\u66f4\u5c0f\u7684\u6570\u636e\u5e93\u4e2d\u83b7\u5f97\u66f4\u591a\u7684\u77e5\u8bc6\u3001\u9ad8\u6548\u7684\u5316\u5b66\u8868\u5f81\u3001\u91cf\u5b50\u5b66\u4e60\u4ee5\u53ca\u5efa\u7acb\u65b0\u539f\u5219\u7b49\u3002<\/p>\n

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

\u56fe\u4e00 \u8ba1\u7b97\u5316\u5b66\u7814\u7a76\u5de5\u4f5c\u6d41\u7a0b\u7684\u6f14\u5316\u56fe<\/strong><\/p>\n

\"\"<\/p>\n

\u56fe\u4e8c \u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u4e2d\u51fa\u73b0\u7684\u9519\u8bef<\/strong><\/p>\n

\"\"
\n \u5728\u8bad\u7ec3\u65b0\u6a21\u578b\uff08\u84dd\u7ebf\uff09\u548c\u6784\u5efa\u6a21\u578b\uff08\u7ea2\u7ebf\uff09\u7684\u8fc7\u7a0b\u4e2d\u90fd\u4f1a\u51fa\u73b0\u9519\u8bef\uff0c\u4e00\u4e2a\u7b80\u5355\u7684\u6a21\u578b\u53ef\u80fd\u906d\u53d7\u5230\u9ad8\u504f\u5dee\uff08\u4f4e\u5ea6\u62df\u5408\uff09\uff0c\u800c\u4e00\u4e2a\u590d\u6742\u7684\u6a21\u578b\u53ef\u80fd\u906d\u53d7\u5230\u9ad8\u65b9\u5dee\uff08\u8fc7\u5ea6\u62df\u5408\uff09\uff0c\u8fd9\u5c31\u5bfc\u81f4\u504f\u5dee-\u65b9\u5dee\u7684\u5747\u8861<\/p>\n

\u56fe\u4e09 \u751f\u6210\u5bf9\u6297\u7f51\u7edc\uff08GAN\uff09\u7684\u5206\u5b50\u53d1\u73b0\u6cd5<\/strong><\/p>\n

\"\"
\n \u4e24\u4e2a\u6a21\u578b\uff08\u4e00\u4e2a\u751f\u6210\u5668\u3001\u4e00\u4e2a\u9274\u522b\u5668\uff09\u53d1\u6325\u7740\u6301\u7eed\u7684\u201c\u6e38\u620f\u201d<\/p>\n

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

\u968f\u7740\u79d1\u5b66\u5bb6\u4eec\u5728\u5176\u7814\u7a76\u9879\u76ee\u4e2d\u91c7\u7528\u7edf\u8ba1\u5b66\u6240\u9a71\u52a8\u8bbe\u8ba1\u7684\u673a\u5668\u5b66\u4e60\uff0c\u5e94\u7528\u673a\u5668\u5b66\u4e60\u7684\u62a5\u9053\u6570\u91cf\u6b63\u5728\u4ee5\u60ca\u4eba\u7684\u901f\u5ea6\u589e\u52a0\u3002\u8fd9\u79cd\u7531\u5f00\u6e90\u5de5\u5177\u548c\u6570\u636e\u5206\u4eab\u5e73\u53f0\u6240\u652f\u6301\u7684\u65b0\u4e00\u4ee3\u8ba1\u7b97\u79d1\u5b66\u6709\u671b\u9769\u65b0\u5206\u5b50\u548c\u6750\u6599\u7684\u5f00\u53d1\u3002<\/p>\n

\u6587\u732e\u8fde\u63a5\uff1aMachine learning for molecular and materials science<\/a><\/strong>\uff08Nature, 2018, DOI: 10.1038\/s41586-018-0337-2\uff09<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u7f16\u8f91\u90e8\u8ba1\u7b97\u6750\u6599\u7ec4\u675c\u6210\u6c5f\u7f16\u8bd1\u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u6574\u7406\u7f16\u8f91\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.<\/p>\n

\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaokefu.<\/p>\n","protected":false},"excerpt":{"rendered":"

\u3010\u5f15\u8a00\u3011 \u859b\u5b9a\u8c14\u65b9\u7a0b\u4e3a\u5206\u5b50\u548c\u6750\u6599\u4e4b\u95f4\u63d0\u4f9b\u4e86\u5f3a\u5927\u7684\u7ed3\u6784-\u6027\u80fd\u5173\u7cfb\u3002\u5bf9\u4e8e\u7ed9\u5b9a\u7684\u5316\u5b66\u5143\u7d20\u7684\u7a7a\u95f4\u5206\u5e03\uff0c\u53ef\u4ee5\u7528\u6765\u63cf\u8ff0\u7535\u5b50\u7684\u5206\u5e03\u4ee5\u53ca\u5e7f\u6cdb\u7684\u7269\u7406\u53cd\u5e94\u3002\u5176\u4e2d\uff0c\u91cf\u5b50\u529b\u5b66\u7684\u53d1\u5c55\u4e3a\u5316…<\/p>\n","protected":false},"author":2535,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[533],"tags":[293,2733,2907],"class_list":["post-149185","post","type-post","status-publish","format-standard","hentry","category-zongshu","tag-nature","tag-2733","tag-2907"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/149185"}],"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\/2535"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=149185"}],"version-history":[{"count":11,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/149185\/revisions"}],"predecessor-version":[{"id":150741,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/149185\/revisions\/150741"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=149185"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=149185"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=149185"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}