{"id":62482,"date":"2022-02-15T16:40:00","date_gmt":"2022-02-15T09:40:00","guid":{"rendered":"https:\/\/www.xinwengao.com\/cn\/pr\/2022021516400062482"},"modified":"2022-02-16T18:08:26","modified_gmt":"2022-02-16T10:08:26","slug":"asc22%e8%b6%85%e7%ae%97%e7%ab%9e%e8%b5%9b%e6%8c%91%e6%88%98%e6%88%88%e7%99%bb-%e8%b4%9d%e5%b0%94%e5%a5%96%e8%8e%b7%e5%a5%96%e5%ba%94%e7%94%a8deepmd%e4%bc%98%e5%8c%96","status":"publish","type":"post","link":"https:\/\/www.xinwengao.com\/cn\/pr\/2022021516400062482","title":{"rendered":"ASC22\u8d85\u7b97\u7ade\u8d5b\u6311\u6218\u6208\u767b-\u8d1d\u5c14\u5956\u83b7\u5956\u5e94\u7528DeePMD\u4f18\u5316"},"content":{"rendered":"

\u5317\u4eac2022\u5e742\u670815\u65e5 \/\u7f8e\u901a\u793e\/ — 2022 ASC\u4e16\u754c\u5927\u5b66\u751f\u8d85\u7ea7\u8ba1\u7b97\u673a\u7ade\u8d5b\uff08ASC22\uff09\u5df2\u8fdb\u5165\u9884\u8d5b\u9636\u6bb5\uff0c\u5168\u7403\u4e94\u5927\u6d32\u8d85\u8fc7300\u652f\u961f\u4f0d\u6b63\u5728\u5411\u51b3\u8d5b\u5e2d\u4f4d\u53d1\u8d77\u51b2\u51fb\uff0c\u4ed6\u4eec\u5c06\u6311\u6218\u4e00\u9879\u524d\u6cbf\u5c16\u7aef\u5e94\u7528 — \u673a\u5668\u5b66\u4e60\u5206\u5b50\u52a8\u529b\u5b66DeePMD-kit\u8bad\u7ec3\u4f18\u5316\u3002\u8be5\u8d5b\u9898\u5c06\u5f15\u5bfc\u5927\u5b66\u751f\u8fdb\u884c\u4e00\u573a\u4eba\u5de5\u667a\u80fd+\u79d1\u5b66\u7814\u7a76+\u9ad8\u6027\u80fd\u8ba1\u7b97\uff08AI+Science+HPC\uff09\u7684\u524d\u6cbf\u63a2\u7d22\u3002<\/p>\n

DeePMD<\/b>\uff0cAI+Science+HPC<\/b>\u7684\u65b0\u8303\u5f0f<\/b><\/p>\n

\u5206\u5b50\u52a8\u529b\u5b66\uff08Molecular Dynamics, MD\uff09\u662f\u4e00\u95e8\u7ed3\u5408\u7269\u7406\u3001\u6570\u5b66\u548c\u5316\u5b66\u7b49\u591a\u79cd\u5b66\u79d1\u7684\u7efc\u5408\u6280\u672f\uff0c\u5176\u57fa\u672c\u539f\u7406\u662f\u901a\u8fc7\u725b\u987f\u7ecf\u5178\u529b\u5b66\u8ba1\u7b97\u7269\u7406\u7cfb\u7edf\u4e2d\u5404\u4e2a\u539f\u5b50\u7684\u8fd0\u52a8\u8f68\u8ff9\uff0c\u7136\u540e\u4f7f\u7528\u4e00\u5b9a\u7684\u7edf\u8ba1\u65b9\u6cd5\u8ba1\u7b97\u51fa\u7cfb\u7edf\u7684\u529b\u5b66\u3001\u70ed\u529b\u5b66\u3001\u52a8\u529b\u5b66\u6027\u8d28\u3002\u65f6\u4e0b\u6700\u70ed\u95e8\u7684\u6297\u65b0\u51a0\u75c5\u6bd2\u7597\u6cd5\u548c\u75ab\u82d7\u7814\u7a76\u5c31\u662f\u5206\u5b50\u52a8\u529b\u5b66\u7684\u5178\u578b\u5e94\u7528\u573a\u666f\u3002<\/p>\n

\u8fc7\u53bb\u4e09\u5341\u591a\u5e74\u6765\uff0c\u5206\u5b50\u52a8\u529b\u5b66\u7814\u7a76\u4e3b\u8981\u5229\u7528AIMD\u6a21\u62df\u65b9\u6cd5\uff0c\u5206\u6790\u539f\u5b50\u548c\u5206\u5b50\u5728\u56fa\u5b9a\u65f6\u95f4\u6bb5\u5185\u5982\u4f55\u8fd0\u52a8\u548c\u76f8\u4e92\u4f5c\u7528\u3002\u4f46\u8fd9\u79cd\u65b9\u6cd5\u53ea\u80fd\u7814\u7a76\u5343\u3001\u4e07\u6570\u91cf\u7ea7\u539f\u5b50\uff0c\u4ee5\u53ca\u76ae\u79d2\u65f6\u95f4\u5c3a\u5ea6\u7684\u5c0f\u578b\u7cfb\u7edf\uff0c\u5bf9\u590d\u6742\u7684\u5316\u5b66\u53cd\u5e94\u3001\u7535\u5316\u5b66\u7535\u6c60\u3001\u7eb3\u7c73\u6676\u4f53\u6750\u6599\u548c\u8f90\u5c04\u7834\u574f\u4e4b\u7c7b\u7684\u6a21\u62df\u5df2\u7ecf\u5f88\u96be\u6709\u6240\u7a81\u7834\u3002<\/p>\n

\u4ee5\u673a\u5668\u5b66\u4e60\u3001\u6df1\u5ea6\u5b66\u4e60\u4e3a\u4ee3\u8868\u7684\u4eba\u5de5\u667a\u80fd\u6210\u4e3a\u5206\u5b50\u52a8\u529b\u5b66\u7814\u7a76\u7684\u7a81\u7834\u53e3\u3002\u800c\u4eba\u5de5\u667a\u80fd+\u79d1\u5b66\u7814\u7a76+\u9ad8\u6027\u80fd\u8ba1\u7b97\uff08AI+Science+HPC\uff09\u5219\u610f\u5473\u7740AI\u7684\u590d\u6742\u6570\u636e\u5904\u7406\u80fd\u529b\u548cScience\u7684\u7b2c\u4e00\u6027\u539f\u7406\u4e0eHPC\u7684\u8d85\u5f3a\u7b97\u529b\u7684\u7ed3\u5408\u3002\u5176\u4ee3\u8868\u6027\u6210\u679c\u5c31\u662f\u8363\u83b72020\u5e74\u6208\u767b·\u8d1d\u5c14\u5956\u7684\u673a\u5668\u5b66\u4e60\u5206\u5b50\u52a8\u529b\u5b66\u5e94\u7528DeePMD-kit\u3002<\/p>\n

\n

\"\"<\/a>
<\/span><\/p>\n<\/p><\/div>\n

DeePMD-kit\u6210\u529f\u63a8\u52a8\u4e86\u5206\u5b50\u52a8\u529b\u5b66\u7684\u8de8\u8d8a\u5f0f\u53d1\u5c55\uff0c\u800c\u9ad8\u6027\u80fd\u8ba1\u7b97\u7684\u52a0\u5165\u5c06\u673a\u5668\u5b66\u4e60\u5206\u5b50\u52a8\u529b\u5b66\u7684\u6f5c\u529b\u6301\u7eed\u91ca\u653e\u3002DeePMD-kit\u6bcf\u5929\u80fd\u591f\u6a21\u62df1\u4ebf\u4e2a\u539f\u5b50\u8d85\u8fc71\u7eb3\u79d2\uff081\u7eb3\u79d2=1000\u76ae\u79d2\uff09\u7684\u8f68\u8ff9\uff0c\u5176\u5728\u8d85\u7ea7\u8ba1\u7b97\u673a\u9876\u70b9\uff08Summit\uff09\u4e0a\u8fbe\u5230\u4e86\u53cc\u7cbe\u5ea691P\u7684\u5cf0\u503c\u6027\u80fd\uff0c\u5230\u89e3\u65f6\u95f4\u5feb\u4e8e\u4e4b\u524d\u57fa\u7ebf\u6c34\u5e731000\u500d\u4ee5\u4e0a\u3002\u53ef\u4ee5\u8bf4DeePMD-kit\u7684\u51fa\u73b0\uff0c\u5b9a\u4e49\u4e86AI+Science+HPC\u7684\u65b0\u8303\u5f0f\u3002<\/p>\n

DeePMD\u8d5b\u9898\u4e13\u5bb6\u3001\u6208\u767b·\u8d1d\u5c14\u5956\u83b7\u5f97\u8005\u4e4b\u4e00\u3001\u6df1\u52bf\u79d1\u6280\u9996\u5e2d\u79d1\u5b66\u5bb6\u5f20\u6797\u5cf0\u8868\u793a\uff1a\u201cAI+Science+HPC\u7684\u7ed3\u5408\u6709\u7740\u975e\u5e38\u5e7f\u9614\u7684\u5e94\u7528\u524d\u666f\uff0c\u5176\u4e2dAI\u5177\u6709\u5bf9\u590d\u6742\u6570\u636e\u7684\u5904\u7406\u80fd\u529b\uff0c\u4ee5\u53ca\u5bf9\u9ad8\u7ef4\u3001\u975e\u7ebf\u578b\u51fd\u6570\u7684\u8868\u793a\u80fd\u529b\uff0c\u8fd9\u4e9b\u80fd\u529b\u878d\u5165\u79d1\u5b66\u8ba1\u7b97\u548c\u9ad8\u6027\u80fd\u8ba1\u7b97\u5f62\u6210\u65b0\u7684\u8303\u5f0f\uff0c\u6781\u5927\u5730\u63d0\u9ad8\u4e86\u79d1\u5b66\u8ba1\u7b97\u6a21\u62df\u73b0\u5b9e\u4e16\u754c\u7684\u80fd\u529b\u3002\u201d <\/p>\n

\u8de8\u5b66\u79d1\u4ea4\u53c9\u78b0\u649e\uff0cASC22<\/b>\u6311\u6218DeePMD<\/b>\u4f18\u5316<\/b><\/p>\n

\u4f5c\u4e3aAI+Science+HPC\u8303\u5f0f\u7684\u4ee3\u8868\uff0cDeePMD\u5c06\u539f\u5b50\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u7531\u91cf\u5b50\u529b\u5b66\u51c6\u786e\u6c42\u89e3\u7684\u89e3\u4f5c\u4e3a\u6570\u636e\uff0c\u7136\u540e\u901a\u8fc7AI\u7684\u65b9\u5f0f\u6765\u8868\u793a\u8fd9\u6837\u7684\u539f\u5b50\u95f4\u6240\u8c13\u7684\u52bf\u80fd\u94fe\u3001\u80fd\u91cf\u548c\u53d7\u529b\uff0c\u5e76\u8fdb\u4e00\u6b65\u8fdb\u884c\u6a21\u578b\u8bad\u7ec3\uff0c\u4f7f\u5f97\u5206\u5b50\u52a8\u529b\u5b66\u7684\u6a21\u62df\u5de5\u5177\u517c\u5177\u91cf\u5b50\u529b\u5b66\u7684\u7cbe\u5ea6\uff0c\u5374\u80fd\u591f\u6bd4\u91cf\u5b50\u529b\u5b66\u7684\u89e3\u51b3\u65b9\u6848\u5feb\u591a\u4e2a\u6570\u91cf\u7ea7\u3002<\/p>\n

AI+Science+HPC\u5177\u6709\u5e7f\u6cdb\u7684\u5e94\u7528\u524d\u666f\uff0c\u5f20\u6797\u5cf0\u4ecb\u7ecd\u8bf4\uff1a\u201cDeePMD\u4e0d\u53ea\u662f\u5728\u9ad8\u6027\u80fd\u8ba1\u7b97\u4e0a\u6811\u7acb\u4e86\u4e00\u4e2a\u65b0\u7684\u8303\u5f0f\uff0c\u800c\u4e14\u5728\u5f88\u591a\u5b9e\u9645\u79d1\u7814\u8fc7\u7a0b\u4e2d\u88ab\u5e7f\u6cdb\u4f7f\u7528\u3002\u8fc7\u53bb\u51e0\u5e74\uff0c\u7269\u7406\u3001\u5316\u5b66\u3001\u6750\u6599\u3001\u5929\u6587\u3001\u5730\u8d28\u7b49\u5404\u4e2a\u5b66\u79d1\u90fd\u5728\u5229\u7528DeePMD\u53bb\u8fdb\u884c\u524d\u6cbf\u7684\u79d1\u5b66\u63a2\u7d22\uff0c\u5305\u62ec\u7269\u8d28\u7684\u76f8\u56fe\u3001\u590d\u6742\u7684\u5316\u5b66\u53cd\u5e94\u7b49\u3002\u201d<\/p>\n

\u5728\u8fd9\u4e2a\u8fc7\u7a0b\u4e2d\uff0cAI+Science+HPC\u7684\u65b0\u8303\u5f0f\u4e5f\u5e26\u6765\u4e86\u8bf8\u591a\u5e95\u5c42\u652f\u6301\u7684\u65b0\u9700\u6c42\u548c\u65b0\u6311\u6218\uff0c\u4f8b\u5982\u9ad8\u6027\u80fd\u786c\u4ef6\u89c4\u6a21\u5316\u4e4b\u540e\u7684\u8c03\u5ea6\u4f18\u5316\u7b49\uff0c\u8fd9\u4e5f\u662fDeePMD\u8d5b\u9898\u8003\u5bdf\u7684\u91cd\u70b9\u3002\u53c2\u8d5b\u9009\u624b\u9700\u8981\u5728\u7ed9\u5b9a\u7684\u6570\u636e\u96c6\u4e0a\uff0c\u4f7f\u7528DeePMD-kit\u5bf9DeePMD\u6a21\u578b\u8fdb\u884c\u8bad\u7ec3\uff0c\u5e76\u5bf9\u8bad\u7ec3\u8fc7\u7a0b\u8fdb\u884c\u6539\u8fdb\u548c\u5206\u6790\uff0c\u901a\u8fc7\u9ad8\u6027\u80fd\u4f18\u5316\u63d0\u5347\u8bad\u7ec3\u901f\u5ea6\u3002\u5728\u8fd9\u4e00\u8fc7\u7a0b\u4e2d\uff0c\u53c2\u8d5b\u5927\u5b66\u751f\u80fd\u591f\u5bf9DeePMD-kit\u7684\u6a21\u578b\u6784\u5efa\u8fc7\u7a0b\u548cAI+Science+HPC\u65b0\u8303\u5f0f\u5efa\u7acb\u76f4\u89c2\u8ba4\u8bc6\u3002<\/p>\n

\u5bf9\u4e8eAI+Science+HPC\u65b0\u8303\u5f0f\u7684\u672c\u8d28\u9700\u6c42\uff0c\u5f20\u6797\u5cf0\u8ba4\u4e3a\u662f\u4eba\u624d\u548c\u751f\u6001\u3002\u56e0\u4e3a\u65b0\u8303\u5f0f\u9700\u8981HPC\u3001\u79d1\u5b66\u8ba1\u7b97\u3001AI\u7b49\u4e0d\u540c\u5b66\u79d1\u80cc\u666f\u4eba\u624d\u5145\u5206\u201c\u78b0\u649e\u201d\u5e26\u6765\u201c\u5316\u5b66\u53cd\u5e94\u201d\uff0c\u8fd9\u6709\u8d56\u4e8e\u4e00\u4e2a\u521b\u65b0\u751f\u6001\u7684\u5efa\u7acb\u3002\u4ed6\u5e0c\u671b\u901a\u8fc7ASC\u5927\u8d5b\u4e3b\u529e\u65b9\u3001\u534f\u529e\u65b9\u548c\u53c2\u8d5b\u9009\u624b\u7684\u79ef\u6781\u53c2\u4e0e\uff0c\u6709\u6548\u63a8\u52a8AI+Science+HPC\u4eba\u624d\u57f9\u517b\u548c\u751f\u6001\u5efa\u8bbe\u3002<\/p>\n

\n

\"\"<\/a>
<\/span><\/p>\n<\/p><\/div>\n

ASC \u4e16\u754c\u5927\u5b66\u751f\u8d85\u7b97\u7ade\u8d5b\u7531\u4e2d\u56fd\u53d1\u8d77\u7ec4\u7ec7\uff0c\u5e76\u5f97\u5230\u4e9a\u6d32\u53ca\u6b27\u7f8e\u76f8\u5173\u4e13\u5bb6\u548c\u673a\u6784\u652f\u6301\uff0c\u65e8\u5728\u901a\u8fc7\u5927\u8d5b\u5e73\u53f0\u63a8\u52a8\u5404\u56fd\u53ca\u5730\u533a\u95f4\u8d85\u7b97\u9752\u5e74\u4eba\u624d\u4ea4\u6d41\u548c\u57f9\u517b\uff0c\u63d0\u5347\u8d85\u7b97\u5e94\u7528\u6c34\u5e73\u548c\u7814\u53d1\u80fd\u529b\uff0c\u53d1\u6325\u8d85\u7b97\u7684\u79d1\u6280\u9a71\u52a8\u529b\uff0c\u4fc3\u8fdb\u79d1\u6280\u4e0e\u4ea7\u4e1a\u521b\u65b0\u3002ASC\u8d85\u7b97\u5927\u8d5b\u8fc4\u4eca\u5df2\u4e3e\u884c\u81f3\u7b2c 10\u5c4a\uff0c\u5438\u5f15\u8d85\u4e07\u540d\u4e16\u754c\u5404\u56fd\u5927\u5b66\u751f\u53c2\u8d5b\uff0c\u662f\u5168\u7403\u6700\u5927\u89c4\u6a21\u7684\u8d85\u7b97\u7ade\u8d5b\u3002ASC22\u5171\u6709\u5168\u7403300\u591a\u652f\u9ad8\u6821\u961f\u4f0d\u53c2\u8d5b\uff0c\u7ecf\u521d\u8d5b\u9009\u62d4\u7684\u961f\u4f0d\u5c06\u53c2\u52a05\u67087\u65e5-11\u65e5\u5728\u4f4d\u4e8e\u5408\u80a5\u7684\u4e2d\u56fd\u79d1\u5b66\u6280\u672f\u5927\u5b66\u4e3e\u884c\u7684\u603b\u51b3\u8d5b\u3002<\/p>\n

<\/div>\n","protected":false},"excerpt":{"rendered":"

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