{"id":246834,"date":"2023-02-12T06:40:32","date_gmt":"2023-02-11T22:40:32","guid":{"rendered":"\/\/m.iemloyee.com\/?p=246834"},"modified":"2023-02-11T22:41:10","modified_gmt":"2023-02-11T14:41:10","slug":"%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e9%a2%84%e6%b5%8b%e5%88%86%e5%ad%90%e7%bb%93%e6%9e%84%ef%bc%8cnature-reviews-chemistry%e6%9c%80%e6%96%b0%e7%bb%bc%e8%bf%b0%ef%bc%81","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=246834","title":{"rendered":"\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u5206\u5b50\u7ed3\u6784\uff0cNature Reviews Chemistry\u6700\u65b0\u7efc\u8ff0\uff01"},"content":{"rendered":"

\u3010\u5bfc\u8bfb\u3011<\/b><\/strong><\/p>\n

\u5316\u5b66\u4f5c\u4e3a\u5728\u539f\u5b50\u3001\u5206\u5b50\u6c34\u5e73\u4e0a\u7814\u7a76\u7269\u8d28\u7684\u7ec4\u6210\u3001\u7ed3\u6784\u3001\u6027\u8d28\u3001\u8f6c\u5316\u53ca\u5176\u5e94\u7528\u7684\u57fa\u7840\u81ea\u7136\u79d1\u5b66\uff0c\u5176\u6e90\u81ea\u751f\u6d3b\u548c\u751f\u4ea7\u5b9e\u8df5\uff0c\u5e76\u968f\u7740\u4eba\u7c7b\u793e\u4f1a\u7684\u8fdb\u6b65\u800c\u4e0d\u65ad\u53d1\u5c55\u3002\u5176\u4e2d\uff0c\u5316\u5b66\u77e5\u8bc6\u662f\u591a\u65b9\u9762\u7684\uff0c\u5728\u5206\u6790\u5316\u5b66\u7ed3\u6784\u7684\u7279\u5b9a\u6027\u8d28\u65f6\uff0c\u6709\u5fc5\u8981\u8003\u8651\u5404\u79cd\u5c3a\u5ea6\uff0c\u6bd4\u5982\u7279\u5b9a\u7684\u7247\u6bb5\u3001\u952e\u4ee5\u53ca\u539f\u5b50\uff0c\u5e76\u4e14\u8fd9\u4e9b\u5c40\u90e8\u5c5e\u6027\u80fd\u591f\u4e3a\u7ed3\u6784\u7684\u5168\u5c40\u5c5e\u6027\u548c\u529f\u80fd\u63d0\u4f9b\u91cd\u8981\u89c1\u89e3\u3002\u539f\u5b50\u5c3a\u5ea6\u4e0a\u7684\u5c40\u90e8\u6027\u8d28\uff08\u5982\u539f\u5b50\u7535\u8377\u548c\u6742\u5316\uff09\u548c\u5206\u5b50\u5c3a\u5ea6\u4e0a\u7684\u5168\u5c40\u6027\u8d28\uff08\u5982\u5076\u6781\u77e9\u3001\u57fa\u6001\u548c\u6fc0\u53d1\u6001\u80fd\uff09\u5df2\u6210\u4e3a\u5316\u5b66\u601d\u7ef4\u548c\u63cf\u8ff0\u57fa\u672c\u6982\u5ff5\u548c\u8bbe\u8ba1\u5e94\u7528\u7684\u5b9e\u7528\u8bcd\u6c47\u7684\u6838\u5fc3\u3002\u968f\u540e\uff0c\u8fd9\u4e9b\u6027\u8d28\u6210\u4e3a\u5b9e\u9a8c\u548c\u7406\u8bba\u7814\u7a76\u7684\u4e3b\u8981\u76ee\u6807\u3002\u6240\u6709\u8fd9\u4e9b\u6027\u8d28\u90fd\u53ef\u4ee5\u4ece\u8ba1\u7b97\u6c42\u89e3\u859b\u5b9a\u8c14\u65b9\u7a0b\u7684\u7b2c\u4e00\u6027\u539f\u7406\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\u4e2d\u63a8\u65ad\u51fa\u6765\u3002\u7136\u800c\uff0c\u5728\u5b9e\u8df5\u4e2d\uff0c\u5f88\u5c11\u63d0\u51fa\u7cbe\u786e\u7684\u89e3\u51b3\u65b9\u6848\u3002\u56e0\u6b64\uff0c\u4e4b\u524d\u7684\u7814\u7a76\u5df2\u7ecf\u5f00\u53d1\u51fa\u4e00\u7cfb\u5217\u5177\u6709\u4e0d\u540c\u4fdd\u771f\u5ea6\u7684\u65b9\u6cd5\uff0c\u4ece\u975e\u5e38\u7cbe\u786e\u7684\u6ce2\u51fd\u6570\u65b9\u6cd5\uff08\u5982\u8026\u5408\u7c07\u6280\u672f\uff09\u5230\u5b9e\u7528\u548c\u5e7f\u6cdb\u4f7f\u7528\u7684\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\uff0c\u518d\u5230\u7cbe\u5ea6\u8f83\u4f4e\u7684\u534a\u7ecf\u9a8c\u65b9\u6cd5\u3002\u5373\u4f7f\u7ecf\u8fc7\u51e0\u5341\u5e74\u7684\u53d1\u5c55\uff0c\u4f20\u7edf\u7535\u5b50\u7ed3\u6784\u7406\u8bba\u7684\u9002\u7528\u6027\u4ecd\u7136\u53d7\u5230\u57fa\u7840\u6570\u503c\u65b9\u6cd5\u7684\u57fa\u672c\u5c3a\u5ea6\u7684\u9650\u5236\u3002\u5982\u4eca\uff0c\u673a\u5668\u5b66\u4e60\uff08ML\uff09\u5df2\u7ecf\u6210\u4e3a\u590d\u6742\u5316\u5b66\u8fc7\u7a0b\u548c\u6750\u6599\u5efa\u6a21\u7684\u9996\u9009\u7b56\u7565\uff0c\u5176\u63d0\u4f9b\u4e86\u4e00\u4e2a\u5728\u53c2\u8003\u6570\u636e\u96c6\u4e0a\u8bad\u7ec3\u7684\u66ff\u4ee3\u6a21\u578b\uff0c\u53ef\u7528\u4e8e\u6784\u5efa\u5206\u5b50\u7ed3\u6784\u4e0e\u5176\u5316\u5b66\u6027\u8d28\u4e4b\u95f4\u7684\u76f8\u5173\u6027\uff0c\u53ef\u4ee5\u4e3a\u5927\u89c4\u6a21\u7cfb\u7edf\u63d0\u4f9b\u5feb\u901f\u89e3\u51b3\u65b9\u6848\u3002\u5316\u5b66ML\u7684\u8fdb\u6b65\u6e05\u695a\u5730\u8868\u660e\uff0c\u539f\u5b50\u548c\u5206\u5b50\u7279\u6027\u53ef\u4ee5\u88ab\u673a\u5668\u201c\u5b66\u4e60\u201d\uff0c\u4ece\u800c\u6709\u53ef\u80fd\u514b\u670d\u4e0a\u8ff0\u4f20\u7edf\u7684\u9650\u5236\u548c\u6570\u5b57\u969c\u788d\u3002<\/p>\n

\u3010\u6210\u679c\u63a0\u5f71\u3011<\/b><\/strong><\/p>\n

\u5728\u6b64\uff0c\u7f8e\u56fd\u6d1b\u65af\u963f\u62c9\u83ab\u65af\u56fd\u5bb6\u5b9e\u9a8c\u5ba4<\/strong>Sergei\u00a0Tretiak<\/strong>\u6559\u6388<\/strong>\uff08\u901a\u8baf\u4f5c\u8005\uff09<\/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<\/p>\n

\u76f8\u5173\u7814\u7a76\u6210\u679c\u4ee5\u201cExtending machine learning beyond interatomic potentials for predicting molecular properties<\/i><\/em><\/strong>\u201d\u4e3a\u9898\u53d1\u8868\u5728Nature Reviews Chemistry<\/strong>\u4e0a\u3002\"\"<\/p>\n

\u3010\u6838\u5fc3\u521b\u65b0\u70b9\u3011<\/b><\/strong><\/p>\n

1.\u672c\u6587\u6982\u8ff0\u4e86\u4e00\u7ec4\u5feb\u901f\u51fa\u73b0\u7684\u7b80\u5316\u91cf\u5b50\u5316\u5b66\u65b9\u6cd5\uff0c\u4f8b\u5982\u5bc6\u5ea6\u529f\u80fd\u7d27\u5bc6\u7ed3\u5408\uff08DFTB\uff09\uff0c\u5e76\u6307\u51fa\u4e86ML\u5982\u4f55\u76f4\u63a5\u6539\u5584\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\uff1b<\/p>\n

2.\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\uff0c\u8bc1\u660e\u4e86\u672c\u9886\u57df\u7684\u53d1\u5c55\u6b63\u5728\u5411\u7531ML\u589e\u5f3a\u7684\u57fa\u4e8e\u7269\u7406\u7684\u6a21\u578b\u53d1\u5c55\u3002<\/p>\n

\u3010\u6570\u636e\u6982\u89c8\u3011<\/b><\/strong>\"\"<\/p>\n

\u56fe<\/b><\/strong>1<\/b><\/strong>\u4ece\u5316\u5b66\u5bb6\u7684\u89d2\u5ea6\u770b\u7269\u8d28\u7684\u539f\u5b50\u5c3a\u5ea6<\/b><\/strong>\u00a92022 Springer Nature<\/strong><\/p>\n

\u5c40\u90e8\u6027\u8d28\u4e0e\u539f\u5b50\u3001\u952e\u6216\u788e\u7247\u7b49\u57fa\u672c\u7684\u7ed3\u6784\u5143\u7d20\u6709\u5173\uff0c\u800c\u5168\u5c40\u6027\u8d28\u5219\u5f52\u5c5e\u4e8e\u6574\u4e2a\u7cfb\u7edf\u3002\u4e8c\u7ef4\uff082D\uff09\u548c\u4e09\u7ef4\uff083D\uff09\u7ed3\u6784\u901a\u5e38\u88ab\u89c6\u4e3a\u5177\u6709\u5468\u671f\u6027\uff0c\u56e0\u6b64\u86cb\u767d\u8d28\u4f5c\u4e3a\u4e00\u4e2a\u6574\u4f53\u975e\u5468\u671f\u7684\u4f8b\u5b50\uff0c\u5176\u590d\u6742\u6027\u89c4\u6a21\u5728\u4e0d\u65ad\u589e\u52a0\u3002\"\"<\/b><\/strong><\/p>\n

\u56fe<\/b><\/strong>2<\/b><\/strong>\u4ece\u5c40\u90e8\u548c\u6574\u4f53\u89d2\u5ea6\u770b\u5316\u5b66\u7ed3\u6784\u4e0e\u6027\u8d28\u7684\u5173\u7cfb\u00a9<\/b><\/strong>2022 Springer Nature<\/strong><\/p>\n

\u76f8\u4e92\u5173\u7cfb\u6027\u662f\u76f4\u89c2\u7684\uff0c\u4f46\u4e0d\u662f\u4e25\u683c\u9650\u5b9a\u7684\u3002\u4f8b\u5982\uff0c\u7535\u8377\u548c\u5076\u6781\u5b50\u662f\u7531\u91cf\u5b50\u529b\u5b66\u6ce2\u51fd\u6570\u6765\u5b9a\u4e49\uff0c\u8fd9\u4e9b\u7cfb\u7edf\u7684\u52a8\u529b\u5b66\u53cd\u6620\u5728\u53ef\u6d4b\u91cf\u7684\u5149\u8c31\u4e2d\uff0c\u5e76\u652f\u6301\u7406\u60f3\u7684\u7279\u6027\uff0c\u5982\u5149\u5b50\u7684\u53d1\u5c04\u3002\"\"<\/p>\n

\u56fe<\/b><\/strong>3<\/b><\/strong>\u7528\u4e8e\u5b66\u4e60\u5c40\u90e8\u548c\u5168\u5c40\u5c5e\u6027\u7684\u795e\u7ecf\u7f51\u7edc\u7684\u73b0\u4ee3<\/b><\/strong>\u4f53\u7cfb<\/b><\/strong>\u67b6\u6784<\/b><\/strong>\u00a9<\/b><\/strong>2022 Springer Nature<\/strong><\/p>\n

\uff08a\uff09\u9ad8\u7ef4\u795e\u7ecf\u7f51\u7edc\uff08HDNN\uff09\u7684\u5206\u5b50\u80fd\u91cf\uff08E<\/i><\/em>\uff09\u9884\u6d4b\uff1b<\/p>\n

\uff08b\uff09\u5c42\u6b21\u7ed3\u6784\u76f8\u4e92\u4f5c\u7528\u7684\u7c92\u5b50\u795e\u7ecf\u7f51\u7edc\uff08HIP-NN\uff09\u4f53\u7cfb\u7ed3\u6784\uff1b<\/p>\n

\uff08c\uff09HIP-NN\u53d8\u4f53\u7528\u4e8e\u5b66\u4e60\u4e0d\u540c\u7684\u539f\u5b50\u548c\u5206\u5b50\u6027\u8d28\uff1b<\/p>\n

\uff08d\uff09\u5206\u5b50\u4e2d\u539f\u5b50\u7f51\u7edc\uff08AIMNet\uff09\u4f53\u7cfb\u7ed3\u6784\u7684\u53d8\u4f53\uff1b\"\"<\/p>\n

\u56fe<\/b><\/strong>4<\/b><\/strong>\u539f\u5b50\u7535\u8377\u3001\u632f\u52a8\u8c31\u3001\u5076\u6781\u5b50\u548c\u56db\u6781\u5b50\u7684\u673a\u5668\u5b66\u4e60\u9884\u6d4b<\/b><\/strong>\u00a9<\/b><\/strong>2022 Springer Nature<\/strong><\/p>\n

\uff08a\uff09\u4f7f\u7528\u6d4b\u8bd5\u96c6\uff08ANI-1x\uff09\u8bad\u7ec3\u4ee5\u91cd\u73b0\u5404\u79cd\u7535\u8377\u5206\u914d\u65b9\u6848\u7684\u90e8\u5206\u539f\u5b50\u7535\u8377\u65f6\uff0c\u5206\u5c42\u76f8\u4e92\u4f5c\u7528\u7c92\u5b50\u795e\u7ecf\u7f51\u7edc\uff08HIP-NN\uff09\u7535\u8377\u9884\u6d4b\u7684\u5e73\u5747\u7edd\u5bf9\u8bef\u5dee\uff08MAE\uff09\u548c\u5747\u65b9\u6839\u8bef\u5dee\uff08RMSE\uff09\uff1b<\/p>\n

\uff08b\uff09\u4e0e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u53c2\u8003\u6587\u732e\u76f8\u6bd4\uff0c\u5f53\u4ec5\u5728ANI-1x\u5076\u6781\u5b50\u4e0a\u8fdb\u884c\u8bad\u7ec3\u65f6\uff0cHIP-NN\u5e73\u4ef7\u7535\u8377\u5206\u914d\uff08ACA\uff09\u6a21\u578b\u5728\u4e09\u80bd\u96c6\u4e0a\u7684\u6027\u80fd\uff1b<\/p>\n

\uff08c\uff09ACA\u6a21\u578b\u7684\u8bad\u7ec3\u548c\u6269\u5c55\u6027\u96c6\u4e2d\u6309\u5927\u5c0f\u5206\u5e03\u7684\u5206\u5b50\u3002\u9876\u90e8\u9762\u677f\u8ba1\u7b97\u6bcf\u4e2a\u5206\u5b50\u7684\u539f\u5b50\u603b\u6570\uff08C\uff0cH\uff0cN\uff0cO\uff09\uff0c\u800c\u5e95\u90e8\u9762\u677f\u8ba1\u7b97\u6bcf\u4e2a\u5206\u5b50\u7684\u975e\u6c22\u539f\u5b50\uff08C\uff0cN\uff0cO\uff09\u7684\u6570\u91cf\uff1b<\/p>\n

\uff08d\uff09\u9009\u5b9a\u751f\u7269\u6d3b\u6027\u5206\u5b50\u7684\u7ea2\u5916\u5149\u8c31\u7684ACA\u6a21\u62df\uff1b<\/p>\n

\uff08e\uff09\u673a\u5668\u5b66\u4e60\uff08ML\uff09\u9884\u6d4b\u4e86\u4e0d\u540c\u94fe\u957f\u7684\u03b1-\u87ba\u65cb\u6784\u8c61\u4e2d\u805a\u7518\u6c28\u9178\u7684\u5076\u6781\u77e9\uff0c\u5e76\u4e0eDFT\u53c2\u8003\u6587\u732e\u8fdb\u884c\u4e86\u6bd4\u8f83\uff1b<\/p>\n

\uff08f\uff09\u5728\u4e8c\u805a\u4f53\u4e2d\uff0c\u6c34\u5206\u5b50\u4e2dO-H\u952e\u65cb\u8f6c\u65f6\u5411x\u8f74\u6295\u5c04\u7684\u5076\u6781\u77e9\u7684\u52a8\u529b\u5b66\uff1b\"\"\u56fe<\/b><\/strong>5<\/b><\/strong>\u81ea\u65cb\u6781\u5316\u7535\u8377\u548c\u603b\u7535\u5b50\u5bc6\u5ea6\u7684\u673a\u5668\u5b66\u4e60\u9884\u6d4b<\/b><\/strong>\u00a9<\/b><\/strong>2022 Springer Nature<\/strong><\/p>\n

\uff08a\uff09\u4e00\u7cfb\u5217\u53d6\u4ee3\u7684\u786b\u4ee3\u919b\u4e2d\u786b\u539f\u5b50\u4e0a\u7684\u539f\u5b50\u7535\u8377\uff0c\u6b63\u5982\u5728 ANI-1x \u6570\u636e\u96c6\u4e0a\u8bad\u7ec3\u7684\u5206\u5b50\u4e2d\u539f\u5b50\u7f51\u7edc\uff08AIMNet\uff09\u6240\u9884\u6d4b\u7684\u90a3\u6837\uff0c\u8be5\u7f51\u7edc\u7531\u6c1f\u3001\u786b\u548c\u6c2f\u539f\u5b50\u7684\u5206\u5b50\u589e\u5f3a\uff1b<\/p>\n

\uff08b\uff09\u5728AIMNet\u795e\u7ecf\u81ea\u65cb\u5e73\u8861\uff08AIMNet-NSE\uff09\u4e2d\u7684\u8fed\u4ee3\u66f4\u65b0\u4f7f\u540c\u65f6\u5b66\u4e60\u03b1\u548c\u03b2\u7684\u7535\u5b50\u5bc6\u5ea6\u6210\u4e3a\u53ef\u80fd\uff1b<\/p>\n

\uff08c\uff09\u7b2c\u56db\u4ee3\uff084G\uff09\u9ad8\u7ef4\u795e\u7ecf\u7f51\u7edc\uff08HDNN\uff09\u7535\u4f4d\u5728\u6a21\u62df\u975e\u5c40\u90e8\u7535\u8377\u4f20\u8f93\u4e2d\u7684\u6027\u80fd\u3002\"\"\u56fe<\/b><\/strong>6<\/b><\/strong>\u81ea\u65cb\u5bc6\u5ea6\u3001\u952e\u5e8f\u548c\u6709\u6548\u54c8\u5bc6\u987f\u6a21\u578b\u7684\u673a\u5668\u5b66\u4e60\u9884\u6d4b<\/b><\/strong>\u00a9<\/b><\/strong>2022 Springer Nature<\/strong><\/p>\n

\uff08a\uff09\u6bd4\u8f83\u6240\u9009\u5206\u5b50\u7684\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u81ea\u65cb\u5bc6\u5ea6\u548c\u53ef\u89c6\u5316\u5206\u5c42\u76f8\u4e92\u4f5c\u7528\u7c92\u5b50\u5b9a\u4f4d\uff08HIP-loc\uff09\u5b9a\u4f4d\u6743\u91cd\uff1b<\/p>\n

\uff08b\uff09\u626b\u63cf\u591a\u73af\u82b3\u70c3\u5206\u5b50\u4e2dC-C\u4e8c\u9762\u89d2\u65f6\u53c2\u4e0e\u7387\uff08PR\uff09\u7684\u53d8\u5316\uff1b<\/p>\n

\uff08c\uff09\u5728ANI-1x\u96c6\u7684\u4e00\u90e8\u5206\u4e0a\u8bad\u7ec3\u5e76\u5e94\u7528\u4e8eDrugbank\u96c6\u7684HIP-NN\u6a21\u578b\u7684\u6027\u80fd\uff1b<\/p>\n

\uff08d\uff091,3-\u4e01\u4e8c\u70ef\u987a\u53cd\u5f02\u6784\u5316\u8fc7\u7a0b\u4e2d\u7684\u524d\u6cbf\u5206\u5b50\u8f68\u9053\uff08MOs\uff09\u4ea4\u6362\uff1b<\/p>\n

\uff08e\uff09\u5728\u8bad\u7ec3\u96c6\u4e2d\u5177\u6709\u4e0d\u540c\u952e\u62d3\u6251\u7684\u805a\u7c7b\uff0c\u7528\u4e8e\u62df\u5408\u5bc6\u5ea6\u6cdb\u51fd\u7d27\u5bc6\u7ed3\u5408\uff08DFTB\uff09\u6846\u67b6\u4e2d\u7684\u952e\u7279\u5f02\u6027\u6392\u65a5\u52bf\uff1b<\/p>\n

\uff08f\uff09\u8d28\u5b50\u8f6c\u79fb\u5728\u4e19\u4e8c\u919b\u4e2d\u4f5c\u4e3a\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7684\u4e00\u7cfb\u5217\u5feb\u7167\u3002\"\"\u56fe<\/b><\/strong>7<\/b><\/strong>\u901a\u8fc7\u673a\u5668\u5b66\u4e60\u5b9e\u73b0\u7684\u5927\u89c4\u6a21\u5206\u5b50\u6a21\u62df<\/b><\/strong>\u00a9<\/b><\/strong>2022 Springer Nature<\/strong><\/p>\n

\uff08a\uff09\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u4e0e\u673a\u5668\u5b66\u4e60\uff08ML\uff09\u7684\u6bd4\u4f8b\u6bd4\u8f83\uff1b<\/p>\n

\uff08b\uff09\u5728\u5e94\u7528\u5143\u7d20\u94dd\uff08ANI-Al\uff09\u7535\u4f4d\u540e\uff0c\u572824.5ps\u7684\u51b2\u51fb\u4e0b\uff0c\u4f7f\u7528ANI\u6a21\u62df\u4e86\u94dd\u4f53\u76f8\u7684\u4f4d\u9519\u7ed3\u6784\u3002<\/p>\n

\u3010\u6210\u679c\u542f\u793a\u3011<\/b><\/strong><\/p>\n

\u7efc\u4e0a\u6240\u8ff0\uff0c\u53d7\u76ca\u4e8e\u9ad8\u8d28\u91cf\u7684\u6570\u636e\uff0c\u6570\u636e\u9a71\u52a8\u7684\u4e3b\u52a8\u5b66\u4e60\u00a0\u6280\u672f\u4e3a\u539f\u5b50\u95f4\u52bf\u6570\u636e\u96c6\u7684\u6700\u4f73\u6536\u96c6\u63d0\u4f9b\u4e86\u6709\u524d\u9014\u7684\u7b56\u7565\uff0c\u800c\u4e0d\u4f1a\u5931\u53bb\u5176\u53ef\u8f6c\u79fb\u6027\u3002\u76ee\u524d\uff0c\u8bb8\u591a\u67b6\u6784\u8981\u4e48\u5728\u4e00\u4e2a\u76ee\u6807\u5c5e\u6027\u4e0a\u8bad\u7ec3\uff0c\u8981\u4e48\u8c03\u7528\u5355\u72ec\u7684\u7f51\u7edc\uff0c\u6bcf\u4e2a\u7f51\u7edc\u8d1f\u8d23\u81ea\u5df1\u7684\u6807\u7b7e\u3002\u603b\u800c\u8a00\u4e4b\uff0c\u8ba1\u7b97\u6210\u672c\u4ec5\u662f\u5206\u5b50\u529b\u5b66\u7684\u5341\u500d\u3002\u4e00\u4e2a\u8d8b\u52bf\u662f\u660e\u786e\u7684\uff1aML\u65b9\u6cd5\u6b63\u5728\u6210\u4e3a\u8ba1\u7b97\u79d1\u5b66\u5bb6\u5de5\u4f5c\u53f0\u4e0a\u4e0d\u53ef\u6216\u7f3a\u7684\u5de5\u5177\u3002ML\u6b63\u5728\u6210\u4e3a\u7ecf\u8fc7\u65f6\u95f4\u9a8c\u8bc1\u4ee3\u7801\u7684\u91cd\u8981\u7ec4\u6210\u90e8\u5206\u3002\u4f8b\u5982\uff0c\u6700\u65b0\u7248\u672c\u7684ORCA 5.0\u5f15\u5165\u4e86ML\u4f18\u5316\u7684DFT\u96c6\u6210\u7f51\u683c\u3002\u6b64\u5916\uff0c\u57fa\u51c6\u6d4b\u8bd5\u660e\u786e\u5c55\u793a\u4e86\u70ed\u5316\u5b66\u3001\u53cd\u5e94\u52bf\u5792\u3001\u975e\u5171\u4ef7\u76f8\u4e92\u4f5c\u7528\u548c\u632f\u52a8\u9891\u7387\u8bc4\u4f30\u65b9\u9762\u7684\u6539\u8fdb\uff0c\u4f53\u73b0\u4e86\u7eaf\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\u5982\u4f55\u4ece\u6570\u636e\u79d1\u5b66\u4e2d\u53d7\u76ca\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1a\u201c<\/strong>Extending machine learning beyond<\/u><\/strong>\u00a0<\/u><\/strong>interatomic potentials for<\/u><\/strong>\u00a0<\/u><\/strong>predicting molecular properties<\/u><\/strong><\/a>\u201d<\/strong>\uff08<\/strong>Nature Reviews Chemistry<\/strong>\uff0c<\/b><\/strong>202<\/strong>2<\/strong>\uff0c<\/strong>10.1038\/s41570-022-00416-3<\/strong>\uff09<\/strong><\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4ebaCYM\u7f16\u8bd1\u4f9b\u7a3f\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"

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