{"id":248600,"date":"2023-03-15T05:57:53","date_gmt":"2023-03-14T21:57:53","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=248600"},"modified":"2023-03-13T17:03:33","modified_gmt":"2023-03-13T09:03:33","slug":"%e4%b8%93%e9%a2%98%ef%bc%9a%e4%ba%ba%e5%b7%a5%e6%99%ba%e8%83%bd%e8%b5%8b%e8%83%bd%e6%9d%90%e6%96%99%e7%a7%91%e5%ad%a6%e7%a0%94%e7%a9%b6","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=248600","title":{"rendered":"\u4e13\u9898\uff1a\u4eba\u5de5\u667a\u80fd\u8d4b\u80fd\u6750\u6599\u79d1\u5b66\u7814\u7a76"},"content":{"rendered":"

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\u8fd1\u4e9b\u5e74\uff0c\u4eba\u5de5\u667a\u80fd\u6280\u672f\u7684\u53d1\u5c55\u5982\u706b\u5982\u837c\uff0c\u4eceAlphaGo\u5230AlphaFold\uff0c\u4eba\u5de5\u667a\u80fd\u5f00\u59cb\u5728\u79d1\u5b66\u7814\u7a76\u4e2d\u53d1\u6325\u7740\u53f2\u65e0\u524d\u4f8b\u7684\u4f5c\u7528\uff0c\u79d1\u5b66\u7814\u7a76\u7684\u8303\u5f0f\u4e5f\u4ece\u201c\u56e0\u679c\u5f0f\u201d\u5411\u201c\u6570\u636e\u9a71\u52a8\u5f0f\u201d\u8fdb\u884c\u8f6c\u6362\u3002\u5176\u4e2d\uff0c\u4f5c\u4e3a\u4eba\u5de5\u667a\u80fd\u6280\u672f\u5b9e\u73b0\u8fc7\u7a0b\u4e2d\u7684\u5173\u952e\u4e00\u73af\uff0c\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u4e0d\u4f46\u53ef\u4ee5\u5b9e\u73b0\u79d1\u5b66\u7814\u7a76\u4f53\u7cfb\u7684\u6027\u8d28\u9884\u6d4b\u3001\u52a0\u5feb\u7814\u53d1\u901f\u5ea6\uff0c\u540c\u65f6\u968f\u7740\u8fd1\u671f\u201cAIGC\uff08\u4eba\u5de5\u667a\u80fd\u751f\u6210\u5185\u5bb9\uff09\u201d\u7684\u706b\u70ed\u63a8\u8fdb\uff0c\u5404\u79cd\u201cGAN\u751f\u6210\u5f0f\u673a\u5668\u5b66\u4e60\u201d\u6a21\u578b\u4e5f\u88ab\u5e94\u7528\u5230\u79d1\u5b66\u7814\u7a76\u4e2d\uff0c\u901a\u8fc7\u751f\u6210\u5177\u6709\u76ee\u6807\u529f\u80fd\u7684\u65b0\u6750\u6599\uff0c\u4f7f\u7cbe\u786e\u7684\u201cInverse\u00a0Design\u9006\u5411\u8bbe\u8ba1\u201d\u6210\u4e3a\u53ef\u80fd\u3002\u901a\u8fc7\u672c\u4e13\u9898\uff0c\u8ba9\u6211\u4eec\u6765\u8be6\u7ec6\u68b3\u7406\u673a\u5668\u5b66\u4e60\u5728\u6750\u6599\u79d1\u5b66\u7814\u7a76\u4e2d\u7684\u6700\u65b0\u7814\u7a76\u6210\u679c\u4ee5\u53ca\u628a\u63e1\u672a\u6765\u7814\u7a76\u7684\u53d1\u5c55\u52a8\u5411\u3002<\/p>\n

 <\/p>\n

1.\u00a0<\/b>Nature\u5b50\u520a\uff1a\u539f\u5b50\u95f4\u52bf\u7684\u6df1\u5ea6\u5b66\u4e60\u7528\u4e8e\u65b0\u6750\u6599\u5f00\u53d1<\/b><\/strong><\/h1>\n

\"\"<\/p>\n

\u6765\u81ea\u7f8e\u56fd\u52a0\u5dde\u5927\u5b66\u5723\u5730\u4e9a\u54e5\u5206\u6821Shyue Ping Ong\uff08\u738b\u5b66\u5f6c\uff09\u6559\u6388<\/b><\/strong>\u56e2\u961f\u62a5\u544a\u4e86\u57fa\u4e8e\u5177\u6709\u4e09\u4f53\u76f8\u4e92\u4f5c\u7528\u7684\u56fe\u5f62\u795e\u7ecf\u7f51\u7edc\uff08M3GNet\uff09\u7684\u6750\u6599\u901a\u7528IAP\u3002M3GNet IAP\u662f\u5728\u8fc7\u53bb\u5341\u5e74\u4e2d\u7531\u6750\u6599\u9879\u76ee\u6267\u884c\u7684\u5927\u89c4\u6a21\u7ed3\u6784\u5f1b\u8c6b\u6570\u636e\u5e93\u4e0a\u8fdb\u884c\u7684\u57f9\u8bad\uff0c\u5728\u7ed3\u6784\u5f1b\u8c6b\u3001\u52a8\u6001\u6a21\u62df\u548c\u4e0d\u540c\u5316\u5b66\u7a7a\u95f4\u6750\u6599\u7684\u6027\u80fd\u9884\u6d4b\u65b9\u9762\u5177\u6709\u5e7f\u6cdb\u7684\u5e94\u7528\u3002\u57fa\u4e8eM3GNet\u80fd\u91cf\uff0c\u4ece3100\u4e07\u4e2a\u5047\u8bbe\u6676\u4f53\u7ed3\u6784\u7684\u7b5b\u9009\u4e2d\uff0c\u7ea6180\u4e07\u79cd\u6750\u6599\u88ab\u786e\u5b9a\u4e3a\u5bf9\u73b0\u6709\u6750\u6599\u9879\u76ee\u6676\u4f53\u5177\u6709\u6f5c\u5728\u7a33\u5b9a\u6027\u3002\u5728\u51f8\u58f3\u4e0a\u65b9\u80fd\u91cf\u6700\u4f4e\u7684\u524d2000\u79cd\u6750\u6599\u4e2d\uff0c1578\u79cd\u6750\u6599\u901a\u8fc7\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u8ba1\u7b97\u88ab\u8bc1\u5b9e\u662f\u7a33\u5b9a\u7684\u3002\u8fd9\u4e9b\u7ed3\u679c\u8868\u660e\uff0c\u673a\u5668\u5b66\u4e60\u52a0\u901f\u4e86\u53d1\u73b0\u5177\u6709\u7279\u6b8a\u6027\u8d28\u7684\u53ef\u5408\u6210\u6750\u6599\u7684\u9014\u5f84\u3002\u7814\u7a76\u6210\u679c\u4ee5\u9898\u4e3a\u201cA universal graph deep learning interatomic potential for the periodic table<\/b><\/strong>\u201d \u53d1\u8868\u5728\u77e5\u540d\u671f\u520aNature Computational Science<\/i><\/b><\/em><\/strong>\u4e0a\uff0cChi Chen\u535a\u58eb\u4e3a\u672c\u6587\u7684\u4e00\u4f5c\u517c\u901a\u8baf\u4f5c\u8005\u3002<\/p>\n

\u539f\u6587\u8be6\u60c5\uff1aNature\u5b50\u520a\uff1a\u539f\u5b50\u95f4\u52bf\u7684\u6df1\u5ea6\u5b66\u4e60\u7528\u4e8e\u65b0\u6750\u6599\u5f00\u53d1<\/a><\/p>\n

 <\/p>\n

2.\u00a0<\/b>Communications Materials: \u8be6\u89e3\u56fe\u795e\u7ecf\u7f51\u7edc\u5728\u5316\u5b66\u548c\u6750\u6599\u79d1\u5b66\u4e2d\u5927\u5c55\u5b8f\u201c\u56fe\u201d<\/b><\/strong><\/h1>\n

\"\"<\/p>\n

2022\u5e7411\u6708\uff0c\u5fb7\u56fd\u5361\u5c14\u65af\u9c81\u5384\u7406\u5de5\u5b66\u9662Pascal Friederich\u56e2\u961f\u7efc\u8ff0\u4e86\u56fe\u795e\u7ecf\u7f51\u7edc\uff08GNN\uff09\u5728\u5316\u5b66\u548c\u6750\u6599\u7814\u7a76\u4e2d\u6210\u679c\u548c\u8fdb\u5c55\uff0c\u4e3a\u628a\u63e1\u6700\u65b0\u7684AI4Sci\u7684\u6280\u672f\u624b\u6bb5\u63d0\u4f9b\u4e86\u4e00\u4efd\u8be6\u5c3d\u7684\u5185\u5bb9\u5b9d\u5178\u3002\u76f8\u5173\u7814\u7a76\u5de5\u4f5c\u4ee5\u201cGraph neural networks for materials science and chemistry<\/b><\/strong>\u201d\u4e3a\u9898\u53d1\u8868\u5728Communications Materials<\/i><\/em>\u4e0a\u3002<\/p>\n

\u539f\u6587\u8be6\u60c5\uff1aCommunications Materials: \u8be6\u89e3\u56fe\u795e\u7ecf\u7f51\u7edc\u5728\u5316\u5b66\u548c\u6750\u6599\u79d1\u5b66\u4e2d\u5927\u5c55\u5b8f\u201c\u56fe\u201d<\/a><\/b><\/strong><\/h1>\n

 <\/p>\n

3.\u00a0<\/b>Nature Energy\uff1a\u6676\u4f53\u56fe\u6ce8\u610f\u529b\u7f51\u7edc\u7528\u4e8e\u9884\u6d4b\u7a33\u5b9a\u6750\u6599<\/b><\/strong><\/h1>\n

\"\"<\/p>\n

\u5fb7\u56fd\u8036\u62ff\u5f17\u91cc\u5fb7\u91cc\u5e0c-\u5e2d\u52d2\u5927\u5b66\u548c\u6b27\u6d32\u7406\u8bba\u5149\u8c31\u7814\u7a76\u6240Silvana Botti\u6559\u6388\u56e2\u961f\u5f00\u53d1\u4e86\u4e00\u4e2a\u8d85\u8d8a\u4e0a\u8ff0\u6240\u6709\u65b9\u6cd5\u7684\u7528\u4e8e\u9884\u6d4b\u7a33\u5b9a\u6750\u6599\u7684\u6a21\u578b\uff0c\u8be5\u6a21\u578b\u57fa\u4e8e\u7ec4\u5408\u7269\u548c\u901a\u7528\u7ed3\u6784\u539f\u578b\u6765\u9884\u6d4b\u5230\u51f8\u5305\u7684\u8ddd\u79bb\uff0c\u800c\u4e0d\u9700\u8981\u7cbe\u786e\u7684\u6676\u4f53\u7ed3\u6784\u77e5\u8bc6\u3002\u5168\u6587\u4ece\u5f00\u53d1\u7684\u6a21\u578b\u548c\u79ef\u7d2f\u7684\u6570\u636e\u96c6\u5f00\u59cb\u63cf\u8ff0\uff0c\u901a\u8fc7\u8be6\u7ec6\u7814\u7a76\u9499\u949b\u77ff\u7684\u7b2c\u56db\u7cfb\u65cf\u6765\u5c55\u793a\u6a21\u578b\u7684\u5f3a\u5ea6\uff0c\u5f97\u5230\u7ed3\u679c\uff0c\u5e76\u5728\u6750\u6599\u548c\u65b9\u6cd5\u4e2d\u8ba8\u8bba\u4e86\u5de5\u4f5c\u7684\u7ec6\u8282\u3002\u76f8\u5173\u7814\u7a76\u5de5\u4f5c\u4ee5\u201cCrystal graph attention networks for the prediction of stable materials<\/strong>\u201d\u4e3a\u9898\u53d1\u8868\u5728\u56fd\u9645\u9876\u7ea7\u671f\u520aScience\u00a0Advances<\/i><\/em>\u4e0a\u3002<\/p>\n

\u539f\u6587\u8be6\u60c5\uff1aNature Energy\uff1a\u6676\u4f53\u56fe\u6ce8\u610f\u529b\u7f51\u7edc\u7528\u4e8e\u9884\u6d4b\u7a33\u5b9a\u6750\u6599<\/a><\/b><\/strong><\/h1>\n

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4.\u00a0<\/b>\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u5206\u5b50\u7ed3\u6784\uff0cNature Reviews Chemistry\u6700\u65b0\u7efc\u8ff0\uff01<\/b><\/strong><\/h1>\n

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

\u7f8e\u56fd\u6d1b\u65af\u963f\u62c9\u83ab\u65af\u56fd\u5bb6\u5b9e\u9a8c\u5ba4Sergei\u00a0Tretiak\u6559\u6388\uff08\u901a\u8baf\u4f5c\u8005\uff09<\/b><\/strong>\u5168\u9762\u603b\u7ed3\u4e86\u57fa\u4e8eML\u8bc4\u4f30\u5316\u5b66\u6027\u8d28\u7684\u53d1\u5c55\uff0c\u4f8b\u5982\u90e8\u5206\u539f\u5b50\u7535\u8377\u3001\u5076\u6781\u77e9\u3001\u81ea\u65cb\u3001\u7535\u5b50\u5bc6\u5ea6\u3001\u5316\u5b66\u952e\u4ee5\u53ca\u83b7\u5f97\u7b80\u5316\u7684\u91cf\u5b50\u529b\u5b66\u63cf\u8ff0\u3002\u540c\u65f6\uff0c\u4f5c\u8005\u6982\u8ff0\u4e86\u51e0\u79cd\u73b0\u4ee3\u795e\u7ecf\u7f51\u7edc\u67b6\u6784\uff0c\u4ee5\u53ca\u5b83\u4eec\u7684\u9884\u6d4b\u80fd\u529b\uff0c\u901a\u7528\u6027\u548c\u53ef\u8f6c\u79fb\u6027\uff0c\u5e76\u8bf4\u660e\u4e86\u5b83\u4eec\u5bf9\u5404\u79cd\u5316\u5b66\u6027\u8d28\u7684\u9002\u7528\u6027\u3002\u6b64\u5916\uff0c\u4f5c\u8005\u8fd8\u5f3a\u8c03\u4e86\u5b66\u4e60\u7684\u5206\u5b50\u8868\u793a\u7c7b\u4f3c\u4e8e\u91cf\u5b50\u529b\u5b66\u7c7b\u4f3c\u7269\uff0c\u8bc1\u660e\u4e86\u6a21\u578b\u6355\u83b7\u57fa\u7840\u7269\u7406\u5b66\u7684\u80fd\u529b\uff0c\u4ee5\u53ca\u8ba8\u8bba\u4e86ML\u6a21\u578b\u5982\u4f55\u63cf\u8ff0\u975e\u5c40\u90e8\u91cf\u5b50\u6548\u5e94\u3002\u6700\u540e\uff0c\u4f5c\u8005\u7f16\u5236\u4e86\u4e00\u4efd\u53ef\u7528\u7684ML\u5de5\u5177\u7bb1\u5217\u8868\uff0c\u603b\u7ed3\u4e86\u672a\u89e3\u51b3\u7684\u6311\u6218\u548c\u5c55\u671b\u4e86\u672a\u6765\u7684\u53d1\u5c55\u3002\u603b\u7ed3\u7684\u8d8b\u52bf\u8868\u660e\uff0c\u672c\u9886\u57df\u7684\u53d1\u5c55\u6b63\u5728\u5411\u7531ML\u589e\u5f3a\u7684\u57fa\u4e8e\u7269\u7406\u7684\u6a21\u578b\u53d1\u5c55\uff0c\u5176\u4f34\u968f\u7740\u65b0\u65b9\u6cd5\u7684\u5f00\u53d1\u4ee5\u53ca\u7528\u6237\u53cb\u597d\u7684ML\u5316\u5b66\u6846\u67b6\u6b63\u5728\u5feb\u901f\u589e\u957f\u3002\u76f8\u5173\u7814\u7a76\u6210\u679c\u4ee5\u201cExtending machine learning beyond interatomic potentials for predicting molecular properties<\/i><\/b><\/em><\/strong>\u201d\u4e3a\u9898\u53d1\u8868\u5728Nature Reviews Chemistry<\/b><\/strong>\u4e0a\u3002<\/p>\n

\u539f\u6587\u8be6\u60c5\uff1a\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u5206\u5b50\u7ed3\u6784\uff0cNature Reviews Chemistry\u6700\u65b0\u7efc\u8ff0\uff01<\/a><\/p>\n

5.\u00a0<\/b>PRB\uff1a\u8d85\u8d8a\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u673a\u5668\u5b66\u4e60\u529b\u573a<\/b><\/strong><\/h1>\n

\"\"<\/p>\n

\u8fd1\u65e5\uff0c\u5965\u5730\u5229VASP\u8f6f\u4ef6\u6709\u9650\u516c\u53f8\u5218\u57f9\u6d9b\u535a\u58eb<\/strong>\u63d0\u51fa\u4e86\u4e00\u79cd\u751f\u6210\u5177\u6709\u8d85\u8d8aDFT\u7cbe\u5ea6\u7684MLFF\u7684\u65b9\u6cd5\uff0c\u8be5\u65b9\u6cd5\u7ed3\u5408\u4e86\u9ad8\u6548\u7684\u52a8\u6001\u4e3b\u52a8\u5b66\u4e60\u65b9\u6cd5\u548c\u673a\u5668\u5b66\u4e60\u3002\u4f7f\u7528\u6b64\u65b9\u6cd5\uff0c\u57fa\u4e8e\u65e0\u89c4\u76f8\u4f4d\u8fd1\u4f3c\uff08RPA\uff09\u751f\u6210\u6c27\u5316\u9506\u7684MLFF\u3002\u5177\u4f53\u5730\uff0c\u5728\u57fa\u4e8eDFT\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u8fc7\u7a0b\u4e2d\uff0c\u901a\u8fc7\u53e6\u4e00\u4e2a\u57fa\u4e8eRPA\u548cDFT\u8ba1\u7b97\u7684\u80fd\u91cf\u3001\u529b\u548c\u5e94\u529b\u5f20\u91cf\u4e4b\u95f4\u7684\u5dee\u5f02\u8fdb\u884c\u8bad\u7ec3\u7684MLFF\u6765\u6821\u52a8\u6001\u5b66\u4e60\u4e2d\u8bad\u7ec3\u7684MLF\u3002\u7814\u7a76\u8868\u660e\uff0c\u7531\u4e8e\u8fd9\u4e9b\u5dee\u5f02\u7684\u76f8\u5bf9\u5e73\u6ed1\u6027\uff0c\u663e\u8457\u964d\u4f4e\u4e86\u8ba1\u7b97\u6210\u672c\uff0c\u5e76\u5141\u8bb8\u751f\u6210\u5b8c\u5168\u80fd\u591f\u91cd\u73b0\u8d85\u8d8aDFT\u7684\u9ad8\u7ea7\u91cf\u5b50\u529b\u5b66\u8ba1\u7b97\u7684MLFF\u3002\u968f\u540e\u9a8c\u8bc1\u4e86\u8be5\u65b9\u6cd5\uff0c\u5e76\u8bc1\u660e\u4e86\u5176\u5728\u7814\u7a76ZrO2<\/sub>\u76f8\u53d8\u65b9\u9762\u7684\u6210\u529f\u3002\u7814\u7a76\u6210\u679c\u4ee5\u9898\u4e3a\u201cPhase transitions of zirconia: Machine-learned force fields beyond density functional theory<\/strong>\u201d \u53d1\u8868\u5728\u77e5\u540d\u671f\u520aPHYSICAL REVIEW B<\/i><\/em>\u4e0a\u3002<\/p>\n

\u539f\u6587\u8be6\u60c5\uff1aPRB\uff1a\u8d85\u8d8a\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u673a\u5668\u5b66\u4e60\u529b\u573a<\/a><\/b><\/strong><\/h1>\n

 <\/p>\n

 <\/p>\n

6.\u00a0<\/b>Nature\u5b50\u520a\uff1a\u673a\u5668\u5b66\u4e60\u52a9\u529b\u5316\u5b66\u5bb6\u7cbe\u51c6\u9884\u6d4b\u6709\u673a\u53cd\u5e94\u7ed3\u679c<\/b><\/strong><\/h1>\n

\"\"<\/p>\n

\u5728\u6b64\uff0c\u97e9\u56fd\u56fd\u9645\u79d1\u5b66\u6280\u672f\u9662\u5316\u5b66\u4e0e\u751f\u7269\u5206\u5b50\u5de5\u7a0b\u7cfbYousung Jung\u6559\u6388\u56e2\u961f\u8bbe\u8ba1\u4e86\u4e00\u79cd\u5e7f\u4e49\u53cd\u5e94\u6a21\u677f\uff08generalized reaction template, GRT\uff09\uff0c\u8fd9\u662f\u4e00\u79cd\u4ec5\u901a\u8fc7\u539f\u5b50\u6620\u5c04\u6cd5\u63cf\u8ff0\u53cd\u5e94\u524d\u540e\u539f\u5b50\u6784\u578b\u5c40\u90e8\u53d8\u5316\uff0c\u800c\u6ca1\u6709\u7279\u5b9a\u539f\u5b50\u7c7b\u578b\u6216\u5b98\u80fd\u56e2\u4fe1\u606f\u7684\u53cd\u5e94\u6a21\u677f\u3002\u57fa\u4e8e\u8be5\u6a21\u677f\uff0c\u7814\u7a76\u8bbe\u8ba1\u4e86\u4e00\u79cd\u5316\u5b66\u9a71\u52a8\u7684\u56fe\u795e\u7ecf\u7f51\u7edc\u673a\u5668\u667a\u80fd\u5e73\u53f0\u6765\u9884\u6d4b\u53cd\u5e94\u4ea7\u7269\uff0c\u7814\u7a76\u4eba\u5458\u5c06\u5176\u547d\u540d\u4e3aLocalTransform\u3002\u4e0e\u4e13\u4e1a\u5316\u5b66\u5bb6\u76f8\u4f3c\u7684\u662f\uff0cLocalTransform\u80fd\u591f\u901a\u8fc7\u8bc6\u522b\u53cd\u5e94\u4e2d\u5fc3\u6765\u9884\u6d4b\u53cd\u5e94\u7ed3\u679c\uff0c\u5e76\u6839\u636e\u5c40\u90e8\u5316\u5b66\u73af\u5883\u53d8\u5316\u7136\u540e\u901a\u8fc7\u5168\u5c40\u6ce8\u610f\u673a\u5236\u7684\u9009\u62e9\u6027\u6765\u8bc6\u522b\u53cd\u5e94\u539f\u5b50\u3002\u6700\u7ec8\u53cd\u5e94\u7ed3\u679c\u7531\u6a21\u677f\u5206\u7c7b\u5668\u8fdb\u884c\u9884\u6d4b\uff0c\u8be5\u5206\u7c7b\u5668\u53ef\u4e3a\u5316\u5b66\u53cd\u5e94\u4e2d\u5fc3\u63d0\u51fa\u6700\u53ef\u80fd\u7684\u6784\u578b\u53d8\u5316\uff0c\u7136\u540e\u5b9e\u73b0\u7cbe\u51c6\u7684\u7ed3\u679c\u9884\u6d4b\u3002\u6b64\u5916\uff0c\u7814\u7a76\u4eba\u5458\u8fd8\u603b\u7ed3\u4e86LocalTransform\u5728\u9884\u6d4b\u6709\u673a\u53cd\u5e94\u7ed3\u679c\u65b9\u9762\u7684\u4e09\u4e2a\u91cd\u8981\u7a81\u7834:<\/p>\n

1\u3001\u7814\u7a76\u63d0\u51fa\u7684\u57fa\u4e8eGRT\u6784\u5efa\u7684\u673a\u5668\u5b66\u4e60\u5e73\u53f0\u80fd\u591f\u51c6\u786e\u63cf\u8ff0\u6d4b\u8bd5\u53cd\u5e94\u4e2d99.7%\u7684\u5b9e\u9a8c\u7ed3\u679c\uff0c\u800c\u8fd9\u4e4b\u524d\u6700\u53d7\u6b22\u8fce\u7684\u524d100\u4e2a\u6a21\u677f\u4ec5\u80fd\u63cf\u8ff094.6%\uff0c\u4ece\u800c\u8bc1\u660e\u8be5\u7814\u7a76\u5728\u89e3\u51b3\u4f20\u7edf\u6a21\u677f\u8986\u76d6\u7387\u4f4e\u3001\u53ef\u6269\u5c55\u6027\u5dee\u7b49\u95ee\u9898\u65b9\u9762\u8d70\u51fa\u4e86\u5173\u952e\u4e00\u6b65\u3002<\/p>\n

2\u3001LocalTransform\u5bf9\u4e8eTop-K\u4ea7\u54c1\u7684\u9884\u6d4b\u7cbe\u5ea6\u76f8\u6bd4\u4e4b\u524d\u57fa\u4e8e\u56fe\u7684\u65b9\u6cd5\u6709\u4e86\u663e\u8457\u7684\u63d0\u5347\uff0cTop-K\u51c6\u786e\u7387\u662f\u7528\u6765\u8ba1\u7b97\u9884\u6d4b\u7ed3\u679c\u4e2d\u6982\u7387\u6700\u5927\u7684\u524dK\u4e2a\u7ed3\u679c\u5305\u542b\u6b63\u786e\u6807\u7b7e\u7684\u5360\u6bd4\u3002<\/p>\n

3\u3001\u8be5\u6a21\u578b\u662f\u4e00\u79cd\u57fa\u4e8e\u5206\u7c7b\u7684\u65b9\u6cd5\uff0c\u5b83\u5177\u6709\u5f88\u5f3a\u7684\u5206\u6570-\u51c6\u786e\u5ea6\u76f8\u5173\u6027\uff0c\u56e0\u6b64\u7528\u6237\u80fd\u591f\u7406\u89e3\u4e0d\u786e\u5b9a\u6027\u5e76\u4fe1\u4efb\u8be5\u673a\u5668\u9884\u6d4b\u3002<\/p>\n

\u76f8\u5173\u7814\u7a76\u6210\u679c\u4ee5\u201cA generalized-template-based graph neural network for accurate organic reactivity prediction<\/i><\/b><\/em><\/strong>\u201d\u4e3a\u9898\u53d1\u8868\u5728\u56fd\u9645\u8457\u540d\u671f\u520aNature Machine Intelligence<\/i><\/b><\/em><\/strong>\u4e0a\u3002<\/p>\n

\u539f\u6587\u8be6\u60c5\uff1aNature\u5b50\u520a\uff1a\u673a\u5668\u5b66\u4e60\u52a9\u529b\u5316\u5b66\u5bb6\u7cbe\u51c6\u9884\u6d4b\u6709\u673a\u53cd\u5e94\u7ed3\u679c<\/a><\/b><\/strong><\/h1>\n

 <\/p>\n

 <\/p>\n

7.\u00a0<\/b>Nature Materials\uff1a\u901a\u8fc7\u8ba1\u7b97\u53d1\u73b0\u548c\u7406\u89e3\u6750\u6599<\/b><\/strong><\/h1>\n

\"\"<\/p>\n

\u7f8e\u56fd\u52a0\u5dde\u5927\u5b66\u4f2f\u514b\u5229\u5206\u6821\u7684\u96f7\u5e72\u57ce\uff08Steven G. Louie\uff09\u9662\u58eb\u901a\u8fc7\u56db\u7bc7\u8bc4\u8bba\u6587\u7ae0\u5bf9\u8ba1\u7b97\u6750\u6599\u8bbe\u8ba1\u7684\u56db\u4e2a\u4e3b\u8981\u9886\u57df\u8fdb\u884c\u4e86\u6df1\u5165\u7684\u56de\u987e\u3002\u91c7\u7528\u7684\u65b9\u6cd5\u8303\u56f4\u4ece\u7b2c\u4e00\u6027\u539f\u7406\u6280\u672f\uff0c\u5230\u591a\u5c3a\u5ea6\u5efa\u6a21\uff0c\u5230\u80f6\u4f53\u81ea\u7ec4\u88c5\u7684\u6a21\u62df\uff0c\u4ee5\u53ca\u673a\u5668\u5b66\u4e60\u5728\u8fd9\u4e9b\u9886\u57df\u7684\u5e94\u7528\u3002\u4f5c\u8005\u7b80\u8981\u6982\u8ff0\u4e86\u6750\u6599\u8ba1\u7b97\u5efa\u6a21\u65b9\u9762\u7684\u4e00\u4e9b\u663e\u8457\u8fdb\u5c55\uff0c\u5e76\u8ba8\u8bba\u4e86\u8be5\u9886\u57df\u7684\u4e00\u4e9b\u4e3b\u8981\u6311\u6218\u548c\u673a\u9047\u3002<\/p>\n

\u76f8\u5173\u7814\u7a76\u5de5\u4f5c\u4ee5\u201cDiscovering and understanding materials through computation<\/strong>\u201d\u4e3a\u9898\u53d1\u8868\u5728\u56fd\u9645\u9876\u7ea7\u671f\u520aNature Materials<\/i><\/em>\u4e0a\u3002<\/p>\n

\u539f\u6587\u8be6\u60c5\uff1aNature Materials\uff1a\u901a\u8fc7\u8ba1\u7b97\u53d1\u73b0\u548c\u7406\u89e3\u6750\u6599<\/a><\/p>\n

 <\/p>\n

8.\u00a0<\/b>\u672a\u6765\u81ea\u52a8\u5316\u5b9e\u9a8c\u5ba4\u7684\u6784\u5efa\u662f\u4ec0\u4e48\u6837\u7684\uff1f\u8bf7\u770b\u8fd9\u7bc7\u7efc\u8ff0<\/b><\/strong><\/h1>\n

\"\"<\/p>\n

\u8fd1\u65e5\uff0c\u6765\u81ea\u7f8e\u56fd\u72b9\u4ed6\u5927\u5b66\u7684Sterling G. Baird\u548c Taylor D. Sparks\u6559\u6388\u5173\u4e8e\u81ea\u52a8\u5316\u5b9e\u9a8c\u5ba4\u53d1\u8868\u4e86\u8bc4\u8ff0\u6027\u8bba\u6587\u3002\u5f15\u5165\u4e86\u4e00\u4e2a\u4f18\u5316\u4efb\u52a1\u7684\u60f3\u6cd5\uff0c\u8be5\u4efb\u52a1\u82b1\u8d39\u4e0d\u5230100\u7f8e\u5143\u3001\u4e00\u5e73\u65b9\u82f1\u5c3a\u7684\u529e\u516c\u684c\u7a7a\u95f4\uff0c\u5b8c\u6210\u4e86\u4ece\u8d2d\u7269\u8f66\u5230\u7b2c\u4e00\u6b21\u201c\u81ea\u52a8\u9a7e\u9a76\u201d\u7684\u8fc7\u7a0b\uff0c\u603b\u5171\u82b1\u8d39\u65f6\u95f4\u4e3a\u4e00\u4e2a\u5c0f\u65f6\u3002\u7531\u4e8e\u5149\u6bd4\u7269\u8d28\u66f4\u5bb9\u6613\u79fb\u52a8\uff0c\u8be5\u6587\u5728\u6f14\u793a\u4e2d\u4f7f\u7528\u7684\u662f\u5149\u5b66\u800c\u4e0d\u662f\u5316\u5b66\u3002\u867d\u7136\u4e0d\u662f\u57fa\u4e8e\u6750\u6599\u7684\uff0c\u4f46\u5728\u8fd9\u4e2a\u8de8\u9886\u57df\u793a\u4f8b\u4e2d\u4fdd\u7559\u4e86\u81ea\u52a8\u5316\u6750\u6599\u7684\u51e0\u4e2a\u6838\u5fc3\u539f\u5219:\u5411\u786c\u4ef6\u53d1\u9001\u547d\u4ee4\u4ee5\u8c03\u6574\u7269\u7406\u53c2\u6570\uff0c\u63a5\u6536\u6d4b\u91cf\u7684\u76ee\u6807\u5c5e\u6027\uff0c\u901a\u8fc7\u4e3b\u52a8\u5b66\u4e60\u548c\u4e91\u8ba1\u7b97\u505a\u51fa\u51b3\u7b56\u3002\u8be5\u6f14\u793a\u662f\u53ef\u8bbf\u95ee\u7684\u3001\u53ef\u6269\u5c55\u7684\u3001\u6a21\u5757\u5316\u7684\u548c\u53ef\u91cd\u590d\u7684\uff0c\u4f7f\u5176\u6210\u4e3aSDL\u6982\u5ff5\u7684\u4f4e\u6210\u672c\u539f\u578b\u8bbe\u8ba1\u548c\u5728\u4f4e\u98ce\u9669\u73af\u5883\u4e2d\u5b66\u4e60SDL\u539f\u7406\u7684\u7406\u60f3\u5019\u9009\u3002\u76f8\u5173\u8bc4\u8ff0\u4ee5\u201cWhat is a minimal working example for a self-driving laboratory?<\/i><\/em>\u201d\u4e3a\u9898\u53d1\u8868\u5728\u56fd\u9645\u8457\u540d\u671f\u520aMatter<\/i><\/em>\u671f\u520a\u4e0a\u3002<\/p>\n

\u539f\u6587\u8be6\u60c5\uff1a\u672a\u6765\u81ea\u52a8\u5316\u5b9e\u9a8c\u5ba4\u7684\u6784\u5efa\u662f\u4ec0\u4e48\u6837\u7684\uff1f\u8bf7\u770b\u8fd9\u7bc7\u7efc\u8ff0<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

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