{"id":45504,"date":"2025-06-24T18:00:02","date_gmt":"2025-06-24T10:00:02","guid":{"rendered":"https:\/\/case.ntu.edu.tw\/blog\/?p=45504"},"modified":"2025-06-24T10:45:40","modified_gmt":"2025-06-24T02:45:40","slug":"%e5%be%9e%e7%a1%ac%e8%a7%a3%e6%96%b9%e7%a8%8b%e5%88%b0%e6%99%ba%e6%85%a7%e9%a0%90%e6%b8%ac%ef%bc%9aai%e6%89%93%e9%96%8b%e6%9d%90%e6%96%99%e6%96%b0%e4%b8%96%e7%95%8c","status":"publish","type":"post","link":"https:\/\/case.ntu.edu.tw\/blog\/?p=45504","title":{"rendered":"\u5f9e\u786c\u89e3\u65b9\u7a0b\u5230\u667a\u6167\u9810\u6e2c\uff1aAI\u6253\u958b\u6750\u6599\u65b0\u4e16\u754c"},"content":{"rendered":"

\u904e\u53bb\u79d1\u5b78\u5bb6\u70ba\u4e86\u627e\u51fa\u4e00\u7a2e\u65b0\u6750\u6599\uff0c\u53ef\u80fd\u8981\u82b1\u4e0a\u6578\u5e74\u6642\u9593\u89e3\u7121\u6578\u8907\u96dc\u7684\u65b9\u7a0b\u5f0f\uff0c\u751a\u81f3\u52d5\u7528\u8d85\u7d1a\u96fb\u8166\u3002\u73fe\u5728\uff0cAI\u51fa\u73fe\u4e86\uff0c\u5b83\u4e0d\u518d\u300c\u786c\u89e3\u300d\u65b9\u7a0b\u5f0f\uff0c\u800c\u662f\u7528\u5b78\u7fd2\u904e\u7684\u6578\u64da\u5e7e\u79d2\u5167\u5c31\u80fd\u5feb\u3001\u72e0\u3001\u6e96\u4f86\u9810\u6e2c\u6750\u6599\u6027\u8cea\uff01AI\u7684\u4ecb\u5165\u6b63\u5728\u7ffb\u8f49\u6750\u6599\u79d1\u5b78\u7684\u767c\u73fe\u65b9\u5f0f\uff0c\u5f9e\u6f2b\u9577\u8a66\u932f\u8d70\u5411\u667a\u6167\u9810\u6e2c\u3002<\/strong><\/span><\/p>\n

\u64b0\u6587\uff5c\u9ec3\u9f0e\u921e<\/strong><\/p>\n

\u70ba\u4ec0\u9ebc\u6211\u5011\u7684\u624b\u6a5f\u8d8a\u4f86\u8d8a\u8f15\u8584\u3001\u6548\u80fd\u537b\u8d8a\u4f86\u8d8a\u5f37\uff1f\u70ba\u4ec0\u9ebc\u96fb\u52d5\u8eca\u5145\u96fb\u66f4\u5feb\u3001\u7e8c\u822a\u66f4\u9577\uff1f\u751a\u81f3\u9023\u79d1\u5e7b\u96fb\u5f71\u4e2d\u7684\u91cf\u5b50\u96fb\u8166\uff0c\u5982\u4eca\u4e5f\u6b63\u9010\u6b65\u6210\u771f\uff0c\u9019\u4e00\u5207\u7684\u80cc\u5f8c\uff0c\u90fd\u4ef0\u8cf4\u79d1\u5b78\u5bb6\u5011\u5c0d\u6750\u6599\u7279\u6027\u4e0d\u65b7\u6df1\u5165\u7684\u63a2\u7d22\u8207\u7406\u89e3\u3002\u6bcf\u4e00\u6b21\u5de5\u696d\u7684\u7684\u8e8d\u9032\uff0c\u90fd\u662f\u56e0\u70ba\u65b0\u6750\u6599\u7684\u767c\u73fe\u56e0\u904b\u800c\u751f\uff0c\u50cf\u662f\u9752\u9285\u7684\u767c\u73fe\uff0c\u9020\u6210\u4e86\u4eba\u985e\u5f9e\u77f3\u5668\u6642\u4ee3\u9081\u5165\u91d1\u5c6c\u6642\u4ee3\u7684\u5de8\u5927\u8f49\u8b8a\uff0c\u92fc\u9435\u7684\u5408\u6210\uff0c\u9020\u6210\u4e86\u6a5f\u68b0\u5de5\u696d\u8207\u5927\u578b\u5efa\u8a2d\u7684\u8208\u8d77\uff0c\u76f4\u5230\u8fd1\u4ee3\u77fd\u6676\u7247\u7684\u61c9\u7528\uff0c\u9020\u5c31\u4e86\u8cc7\u8a0a\u9769\u547d\u8207\u6578\u4f4d\u6642\u4ee3\u7684\u4f86\u81e8\uff0c\u800c\u5230\u73fe\u5728\u7684\u4e8c\u7dad\u6750\u6599\u8207\u81ea\u65cb\u96fb\u5b50\u6750\u6599\uff0c\u6b63\u5728\u919e\u91c0\u91cf\u5b50\u79d1\u6280\u8207\u65b0\u4e00\u4ee3\u4f4e\u80fd\u8017\u904b\u7b97\u7684\u79d1\u6280\u3002\u56e0\u6b64\uff0c\u552f\u6709\u4e0d\u65b7\u5c0b\u627e\u65b0\u6750\u6599\u3001\u4e86\u89e3\u5b83\u5011\u7684\u6027\u8cea\u8207\u6f5b\u529b\uff0c\u79d1\u6280\u624d\u80fd\u7e7c\u7e8c\u524d\u9032\u3002\u96a8\u8457\u79d1\u6280\u6f14\u9032\uff0c\u6211\u5011\u5df2\u4e0d\u518d\u4f9d\u8cf4\u571f\u6cd5\u7149\u92fc\u8207\u53cd\u8986\u5be6\u9a57\u4f86\u767c\u73fe\u6750\u6599\uff0c\u800c\u662f\u4f7f\u7528\u96fb\u8166\u9032\u884c\u6a21\u64ec\u8207\u7406\u8ad6\u9810\u6e2c\uff0c\u900f\u904e\u6f14\u7b97\u6cd5\u8207\u7269\u7406\u6a21\u578b\u63a2\u7d22\u6f5b\u5728\u7684\u65b0\u6750\u6599\u3002\u7136\u800c\uff0c\u5373\u4fbf\u5de5\u5177\u66f4\u5148\u9032\u3001\u65b9\u6cd5\u66f4\u79d1\u5b78\uff0c\u6211\u5011\u5c0d\u65bc\u65b0\u6750\u6599\u7684\u6e34\u671b\u4e5f\u65e5\u76ca\u9ad8\u6f32\uff0c\u5c0e\u81f4\u9019\u5834\u8ffd\u5c0b\u300c\u672a\u4f86\u6750\u6599\u300d\u7684\u65c5\u7a0b\uff0c\u59cb\u7d42\u88ab\u9ad8\u6602\u7684\u6642\u9593\u8207\u8cc7\u6e90\u6210\u672c\u6240\u9650\u5236\uff0c\u6210\u70ba\u79d1\u5b78\u9032\u5c55\u7684\u74f6\u9838\u3002<\/p>\n

\"\"
\u57161\uff1a\u904e\u53bb\u5c0b\u627e\u65b0\u6750\u6599\uff0c\u8981\u900f\u904e\u9ad8\u6210\u672c\u7684\u96fb\u8166\u904b\u7b97\u4ee5\u53ca\u900f\u904e\u5be6\u9a57\u571f\u6cd5\u7149\u92fc\u7684\u4e00\u4e00\u5c0b\u627e\uff5c\u4f86\u6e90\uff1aMotionElements<\/figcaption><\/figure>\n

 <\/p>\n

\u50b3\u7d71\u6750\u6599\u7814\u7a76\u7684\u74f6\u9838\uff1a\u6642\u9593\u8207\u8cc7\u6e90\u7684\u96d9\u91cd\u58d3\u529b<\/strong><\/span><\/h6>\n

\u5728\u904e\u53bb\uff0c\u7814\u7a76\u4eba\u54e1\u82e5\u60f3\u4e86\u89e3\u67d0\u7a2e\u6750\u6599\u662f\u5426\u5177\u6709\u61c9\u7528\u6f5b\u529b\uff0c\u901a\u5e38\u6703\u900f\u904e\u7406\u8ad6\u8a08\u7b97\u4f86\u9810\u6e2c\u5176\u7d50\u69cb\u7a69\u5b9a\u6027\uff0c\u4ee5\u53ca\u5176\u78c1\u6027\u8207\u96fb\u6027\u7b49\u7269\u7406\u7279\u6027\u3002\u5e38\u898b\u7684\u65b9\u6cd5\u5305\u62ec\u300c\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8ad6 (DFT)\u300d\u3001\u300c\u7b2c\u4e00\u539f\u7406\u8a08\u7b97 (ab initio methods)\u300d\u3001\u300c\u7dca\u675f\u7e1b\u6a21\u578b (tight-binding model)\u300d\u8207\u300c\u5206\u5b50\u52d5\u529b\u5b78\u6a21\u64ec (Molecular Dynamics, MD)\u300d\u7b49\u3002\u5176\u4e2dDFT\u662f\u76ee\u524d\u6700\u5ee3\u6cdb\u4f7f\u7528\u3001\u517c\u5177\u6e96\u78ba\u6027\u8207\u6548\u7387\u7684\u4e3b\u6d41\u65b9\u6cd5\uff0cDFT\u662f\u4e00\u7a2e\u5f9e\u91cf\u5b50\u529b\u5b78\u51fa\u767c\u7684\u56b4\u8b39\u7406\u8ad6\uff0c\u900f\u904e\u5c0d\u6750\u6599\u4e2d\u6bcf\u4e00\u500b\u96fb\u5b50\u5982\u4f55\u5206\u5e03\u8207\u904b\u52d5\u9032\u884c\u8a73\u7d30\u8a08\u7b97\uff0c\u6700\u5f8c\u5c07\u5176\u7269\u7406\u6027\u8cea\u7cbe\u6e96\u6a21\u64ec\u51fa\u4f86\u7684\u65b9\u6cd5\uff0c\u4f46\u554f\u984c\u662f\uff0c\u9019\u7a2e\u65b9\u5f0f\u592a\u6162\uff0c\u4e5f\u592a\u8cb4\u4e86\uff01\u4e00\u500b\u5178\u578b\u7684DFT\u8a08\u7b97\uff0c\u96a8\u8457\u6750\u6599\u7cfb\u7d71\u898f\u6a21\u7684\u589e\u5927\uff0c\u5176\u8a08\u7b97\u6642\u9593\u6703\u5448\u4e09\u6b21\u65b9\u4e0a\u5347\uff0c\u8209\u4f8b\u4f86\u8aaa\uff0c\u82e5\u8981\u6a21\u64ec\u4e00\u500b\u7d043000\u500b\u539f\u5b50\u7684\u7cfb\u7d71\uff0c\u5373\u4fbf\u4f7f\u7528\u9ad8\u6548\u80fd\u904b\u7b97\u4e2d\u5fc3\u7684\u8d85\u7d1a\u96fb\u8166\u4e5f\u9700\u8981\u8d85\u904e2000\u79d2\uff0c\u82e5\u4f7f\u7528\u4e00\u822c\u7814\u7a76\u5ba4\u7b49\u7d1a\u7684\u684c\u4e0a\u578b\u5de5\u4f5c\u7ad9\uff0c\u53ef\u80fd\u9700\u8981\u6578\u5341\u5c0f\u6642\u751a\u81f3\u6578\u5929\uff0c\u800c\u9019\u6a23\u7684\u4efb\u52d9\u82e5\u7531\u4e00\u822c\u7b46\u8a18\u578b\u96fb\u8166\u57f7\u884c\uff0c\u5e7e\u4e4e\u662f\u4e0d\u53ef\u80fd\u5b8c\u6210\u7684\uff0c\u9019\u7a2e\u9f90\u5927\u7684\u6642\u9593\u8207\u8cc7\u6e90\u6d88\u8017\uff0c\u6b63\u662f\u6750\u6599\u8a2d\u8a08\u7121\u6cd5\u5feb\u901f\u64f4\u5c55\u7684\u95dc\u9375\u9650\u5236\u4e4b\u4e00\uff0c\u66f4\u4f55\u6cc1\u82e5\u60f3\u8981\u5f9e\u6578\u5341\u842c\u7a2e\u7684\u53ef\u80fd\u6750\u6599\u4e2d\u627e\u51fa\u5019\u9078\u8005\uff0c\u5e7e\u4e4e\u662f\u4e0d\u53ef\u80fd\u7684\u4efb\u52d9\u3002<\/p>\n

\"\"
\u57162\uff1a\u79d1\u5b78\u5bb6\u5011\u900f\u904e\u96fb\u8166\u904b\u7b97\u4f86\u9810\u6e2c\u6750\u6599\u7684\u7269\u7406\u6027\u8cea\uff5c\u4f86\u6e90\uff1aMotionElements<\/figcaption><\/figure>\n

 <\/p>\n

AI\u7684\u5d1b\u8d77\uff1a\u5f9e\u66b4\u529b\u786c\u89e3\u5230\u8070\u660e\u9810\u6e2c<\/strong><\/span><\/h6>\n

\u7576\u6750\u6599\u79d1\u5b78\u5bb6\u5c07\u4eba\u5de5\u667a\u6167 (AI) \u5f15\u5165\u6750\u6599\u9810\u6e2c\uff0c\u4fbf\u4e0d\u518d\u9700\u8981\u9010\u6b65\u89e3\u7b97\u8907\u96dc\u7684\u91cf\u5b50\u65b9\u7a0b\u5f0f\uff0cAI\u900f\u904e\u6a5f\u5668\u5b78\u7fd2 (Machine Learning) \u5b78\u7fd2\u300c\u6750\u6599\u7d50\u69cb\u300d\u8207\u300c\u5df2\u77e5\u6027\u8cea\u300d\u4e4b\u9593\u7684\u95dc\u806f\uff0c\u9032\u800c\u5feb\u901f\u9810\u6e2c\u65b0\u6750\u6599\u7684\u7279\u6027\uff0c\u9019\u7a2e\u8cc7\u6599\u9a45\u52d5 (data-driven) \u7684\u65b9\u5f0f\uff0c\u4e0d\u4f9d\u8cf4\u6bcf\u500b\u96fb\u5b50\u7684\u52d5\u614b\u6a21\u64ec\uff0c\u800c\u662f\u5f9e\u904e\u53bb\u7684\u6578\u64da\u4e2d\u63d0\u53d6\u95dc\u9375\u7279\u5fb5\uff08\u5982\u539f\u5b50\u534a\u5f91\u3001\u96fb\u8ca0\u5ea6\u3001\u6676\u9ad4\u7d50\u69cb\u7b49\uff09\u4f86\u5efa\u69cb\u6a21\u578b\u3002\u5118\u7ba1\u6a21\u578b\u8a13\u7df4\u521d\u671f\u53ef\u80fd\u9700\u8981GPU\u6216\u96f2\u7aef\u904b\u7b97\uff0c\u4f46\u4e00\u65e6\u5efa\u69cb\u5b8c\u6210\uff0c\u6bcf\u6b21\u9810\u6e2c\u53ea\u9700\u5e7e\u79d2\u9418\u3001\u6210\u672c\u6975\u4f4e\uff0c\u70ba\u5927\u898f\u6a21\u6750\u6599\u63a2\u7d22\u958b\u555f\u4e86\u5168\u65b0\u53ef\u80fd\u3002\u70ba\u4e86\u5e6b\u52a9\u7406\u89e3\u5169\u7a2e\u65b9\u6cd5\u7684\u5dee\u7570\uff0c\u5617\u8a66\u60f3\u50cf\u4e00\u5217\u8f09\u6eff\u4e58\u5ba2\u7684\u5217\u8eca\uff0cDFT\u5c31\u50cf\u662f\u4e00\u4f4d\u56b4\u8b39\u7684\u5217\u8eca\u9577\uff0c\u6bcf\u5929\u90fd\u8981\u91cd\u65b0\u8a08\u7b97\u5168\u8eca\u7684\u6700\u4f73\u5ea7\u4f4d\u5b89\u6392\uff0c\u5373\u4f7f\u6628\u5929\u7b97\u904e\uff0c\u4eca\u5929\u4e5f\u5f97\u91cd\u4f86\uff1b\u800cAI\u5247\u50cf\u662f\u4e00\u4f4d\u7d93\u9a57\u8c50\u5bcc\u7684\u5217\u8eca\u9577\uff0c\u6839\u64da\u904e\u5f80\u89c0\u5bdf\u5c31\u80fd\u5feb\u901f\u9810\u6e2c\u6700\u9069\u5ea7\u4f4d\uff0c\u5e7e\u79d2\u9418\u5167\u5b8c\u6210\u5b89\u6392\uff0c\u96d6\u7136\u5076\u723e\u4e0d\u5982DFT\u5b8c\u7f8e\uff0c\u537b\u5728\u6548\u7387\u8207\u6210\u672c\u4e0a\u6280\u9ad8\u4e00\u7c4c\uff0c\u9019\u4e5f\u662f\u70ba\u4ec0\u9ebcAI\u5728\u6750\u6599\u7814\u7a76\u4e2d\u8d8a\u4f86\u8d8a\u53d7\u5230\u91cd\u8996\u3002\u5be6\u969b\u61c9\u7528\u4e2d\uff0cAI\u6a21\u578b\u53ef\u5728\u5e7e\u79d2\u5167\u5b8c\u6210\u6750\u6599\u5f62\u6210\u80fd (formation energy) \u7b49\u95dc\u9375\u6027\u8cea\u7684\u9810\u6e2c\uff0c\u5176\u8aa4\u5dee\u4f4e\u81f30.064 eV\/atom\uff0c\u9019\u500b\u6578\u5b57\u76f8\u7576\u65bc\u4e00\u822c\u5316\u5b78\u9375\u80fd\uff08\u7d041-5 eV\uff09\u7684\u4e0d\u523010%\uff0c\u901a\u5e38\uff0c\u6211\u5011\u8981\u6c42\u5f62\u6210\u80fd\u8aa4\u5dee\u4e0d\u80fd\u8d85\u904e0.1 eV\/atom\uff0c\u5426\u5247\u53ef\u80fd\u8aa4\u5c0e\u6750\u6599\u7a69\u5b9a\u6027\u9810\u6e2c\uff0c\u56e0\u6b64\u9019\u6a23\u7684\u7cbe\u6e96\u5ea6\u5df2\u5c6c\u65bc\u6750\u6599\u7814\u7a76\u4e2d\u7684\u9ad8\u6c34\u6e96\uff0c\u751a\u81f3\u5728\u67d0\u4e9b\u4efb\u52d9\u4e2d\u512a\u65bc\u50b3\u7d71\u7684DFT\u6a21\u578b\u3002<\/p>\n

\"\"
\u57163\uff1aAI\u7684\u5d1b\u8d77\uff0c\u5c07\u5927\u5e45\u52a0\u901f\u6750\u6599\u9810\u6e2c\u7684\u904b\u7b97\uff0c\u4e5f\u5c07\u4fc3\u9032\u65b0\u578b\u6750\u6599\u7684\u8a95\u751f\uff5c\u4f86\u6e90\uff1aMotionElements<\/figcaption><\/figure>\n

 <\/p>\n

AI X\u6750\u6599\u9769\u547d\uff1a\u4e0b\u4e00\u5834\u5de5\u696d\u6642\u4ee3\u7684\u8d77\u9ede<\/span><\/strong><\/h6>\n

\u9019\u7a2eAI\u8f14\u52a9\u6750\u6599\u7814\u7a76\uff08\u53c8\u7a31Materials Informatics\uff09\u6b63\u91cd\u65b0\u5b9a\u7fa9\u6211\u5011\u5c0b\u627e\u8207\u8a2d\u8a08\u6750\u6599\u7684\u65b9\u5f0f\uff0cAI\u6642\u4ee3\u7684\u6750\u6599\u79d1\u5b78\u5bb6\uff0c\u4e0d\u518d\u53ea\u4ef0\u8cf4\u6602\u8cb4\u4e14\u8017\u6642\u7684\u96fb\u8166\u904b\u7b97\u8207\u53cd\u8986\u5be6\u9a57\uff0c\u800c\u662f\u80fd\u900f\u904e\u5feb\u901f\u8a08\u7b97\u3001\u5e73\u50f9\u8a2d\u5099\u8207\u8cc7\u6599\u5b78\u7fd2\u6a21\u578b\uff0c\u76f4\u63a5\u9396\u5b9a\u5177\u6709\u6f5b\u529b\u7684\u5019\u9078\u6750\u6599\uff0c\u904e\u53bb\u50cf\u662f\u5728\u5927\u6d77\u6488\u91dd\uff0c\u5982\u4eca\u5247\u50cf\u4f7f\u7528\u5c0e\u822a\u7cbe\u6e96\u5c0d\u7126\u76ee\u6a19\uff0c\u8fc5\u901f\u76f4\u9054\u6838\u5fc3\uff0c\u9032\u800c\u4e32\u806f\u6b77\u53f2\u6578\u64da\u3001\u96f2\u7aef\u5171\u4eab\u8207\u81ea\u52d5\u5316\u5be6\u9a57\u5e73\u53f0\uff0c\u6253\u9020\u51fa\u4e00\u500b\u9ad8\u6548\u7684\u300c\u667a\u6167\u7814\u767c\u5faa\u74b0\u300d\u3002<\/p>\n

\u9019\u5957\u65b0\u65b9\u6cd5\u5df2\u958b\u59cb\u5728\u8a31\u591a\u9818\u57df\u4e2d\u5c55\u73fe\u6210\u6548\uff1a\u5728\u80fd\u6e90\u65b9\u9762\uff0cAI\u52a0\u901f\u4e86\u9ad8\u6548\u96fb\u6c60\u8207\u65b0\u578b\u592a\u967d\u80fd\u6750\u6599\u7684\u958b\u767c\uff1b\u5728\u534a\u5c0e\u9ad4\u8207\u91cf\u5b50\u79d1\u6280\u9818\u57df\uff0cAI\u5354\u52a9\u8b58\u5225\u51fa\u6975\u5177\u6f5b\u529b\u7684\u4f4e\u80fd\u8017\u904b\u7b97\u6750\u6599\u8207\u91cf\u5b50\u6750\u6599\uff1b\u5728\u6c38\u7e8c\u79d1\u6280\u4e2d\uff0cAI\u66f4\u80fd\u5feb\u901f\u7be9\u9078\u51fa\u5177\u5099\u53ef\u56de\u6536\u6027\u8207\u9ad8\u8010\u7528\u6027\u7684\u74b0\u4fdd\u6750\u6599\uff0c\u5be6\u73fe\u7da0\u8272\u7814\u767c\u3002<\/p>\n

\u4ee4\u4eba\u632f\u596e\u7684\u662f\uff0c\u9019\u4e0d\u518d\u53ea\u662f\u60f3\u50cf\u3002\u4e16\u754c\u5404\u5730\u7684\u5be6\u9a57\u5ba4\u8207\u4f01\u696d\uff0c\u50cf\u662f\u97d3\u570bLG\u516c\u53f8\u3001\u6cd5\u570b\u96f7\u8afe\u6c7d\u8eca\uff0c\u90fd\u6b63\u5728\u6253\u9020\u4ee5AI\u70ba\u6838\u5fc3\u7684\u6750\u6599\u8a2d\u8a08\u5e73\u53f0\uff0c\u8b93\u672a\u4f86\u7684\u6750\u6599\u4e0d\u518d\u53ea\u80fd\u9760\u300c\u9748\u5149\u4e4d\u73fe\u300d\u5730\u767c\u73fe\uff0c\u800c\u662f\u900f\u904e\u6f14\u7b97\u6cd5\u908f\u8f2f\u8207\u8cc7\u6599\u8a13\u7df4\u300c\u88ab\u8a2d\u8a08\u3001\u88ab\u751f\u6210\u300d\u3002AI\u4e0d\u53ea\u662f\u8f14\u52a9\u5de5\u5177\uff0c\u66f4\u662f\u6750\u6599\u79d1\u5b78\u8de8\u5165\u5168\u65b0\u4e16\u4ee3\u7684\u5f15\u64ce\u3002\u6750\u6599\u7814\u7a76\uff0c\u66fe\u662f\u4e00\u5834\u6f2b\u9577\u7684\u8a66\u932f\u65c5\u7a0b\uff0c\u5982\u4eca\uff0cAI\u6210\u70ba\u79d1\u5b78\u7814\u7a76\u7684\u52a0\u901f\u5f15\u64ce\uff0c\u6216\u8a31\uff0c\u6211\u5011\u6b63\u5728\u7d93\u6b77\u4e00\u5834\u5c6c\u65bc21\u4e16\u7d00\u7684\u5de5\u696d\u9769\u547d\u3002<\/p>\n

 <\/p>\n

\n

\u53c3\u8003\u6587\u737b<\/strong><\/p>\n

    \n
  1. Ma, S., Ma, Y., Zhang, B., Tian, Y., & Jin, Z. (2021). Forecasting system of computational time of DFT\/TDDFT calculations under the multiverse ansatz via machine learning and cheminformatics. ACS omega, 6(3), 2001-2024.<\/li>\n
  2. Jha, D., Gupta, V., Liao, W. K., Choudhary, A., & Agrawal, A. (2022). Moving closer to experimental level materials property prediction using AI. Scientific reports, 12(1), 11953.<\/li>\n
  3. Nakata, A., Bowler, D. R., & Miyazaki, T. (2022). Large-scale DFT methods for calculations of materials with complex structures. Journal of the Physical Society of Japan, 91(9), 091011.<\/li>\n
  4. \u300cAI\u9810\u6e2c\u6750\u6599\u6027\u8cea\uff0c\u52a9\u529b\u65b0\u6750\u6599\u958b\u767c\u300d\uff0c\u79d1\u6280\u653f\u7b56\u7814\u7a76\u8207\u8cc7\u8a0a\u4e2d\u5fc3\uff0c2024\u5e743\u670826\u65e5\u3002<\/a><\/li>\n
  5. \u300c\u751f\u6210\u5f0fAI\u5728\u88fd\u9020\u696d\u7684\u65b0\u8208\u61c9\u7528\u6a5f\u6703\u300d\uff0c\u79d1\u6280\u653f\u7b56\u7814\u7a76\u8207\u8cc7\u8a0a\u4e2d\u5fc3\uff0c2023\u5e7410\u670823\u65e5\u3002<\/a><\/li>\n<\/ol>\n","protected":false},"excerpt":{"rendered":"

    \u904e\u53bb\u79d1\u5b78\u5bb6\u70ba\u4e86\u627e\u51fa\u4e00\u7a2e\u65b0\u6750\u6599\uff0c\u53ef\u80fd\u8981\u82b1\u4e0a\u6578\u5e74\u6642\u9593\u89e3\u7121\u6578\u8907\u96dc\u7684\u65b9\u7a0b\u5f0f\uff0c\u751a\u81f3\u52d5\u7528\u8d85\u7d1a\u96fb\u8166\u3002\u73fe\u5728\uff0cAI\u51fa\u73fe\u4e86\uff0c\u5b83\u4e0d\u518d\u300c\u786c\u89e3\u300d\u65b9\u7a0b\u5f0f\uff0c\u800c\u662f\u7528\u5b78\u7fd2\u904e\u7684\u6578\u64da\u5e7e\u79d2\u5167\u5c31\u80fd\u5feb\u3001\u72e0\u3001\u6e96\u4f86\u9810\u6e2c\u6750\u6599\u6027\u8cea\uff01AI\u7684\u4ecb\u5165\u6b63\u5728\u7ffb\u8f49\u6750\u6599\u79d1\u5b78\u7684\u767c\u73fe\u65b9\u5f0f\uff0c\u5f9e\u6f2b\u9577\u8a66\u932f\u8d70\u5411\u667a\u6167\u9810\u6e2c\u3002<\/p>\n","protected":false},"author":20,"featured_media":45507,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[3772,1023,3293],"tags":[3006,934,7393],"aioseo_notices":[],"jetpack_featured_media_url":"https:\/\/case.ntu.edu.tw\/blog\/wp-content\/uploads\/2025\/06\/32098606_MotionElements_ai-microchip-close-up-highlighting-technology-adva-jpeg.jpg","_links":{"self":[{"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/posts\/45504"}],"collection":[{"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/users\/20"}],"replies":[{"embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=45504"}],"version-history":[{"count":1,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/posts\/45504\/revisions"}],"predecessor-version":[{"id":45508,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/posts\/45504\/revisions\/45508"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/media\/45507"}],"wp:attachment":[{"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=45504"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=45504"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=45504"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}