{"id":1132836,"date":"2025-02-27T18:26:13","date_gmt":"2025-02-28T02:26:13","guid":{"rendered":"https:\/\/www.microsoft.com\/en-us\/research\/?post_type=msr-blog-post&p=1132836"},"modified":"2025-02-27T18:26:16","modified_gmt":"2025-02-28T02:26:16","slug":"wanet-waloss","status":"publish","type":"msr-blog-post","link":"https:\/\/www.microsoft.com\/en-us\/research\/articles\/wanet-waloss\/","title":{"rendered":"WANet\u4e0eWALoss\uff1a\u7a81\u7834\u91cf\u5b50\u5316\u5b66\u4e2d\u7684\u54c8\u5bc6\u987f\u91cf\u8ba1\u7b97\u74f6\u9888"},"content":{"rendered":"\n

\u7f16\u8005\u6309\uff1a\u91cf\u5b50\u5316\u5b66\u4e2d\u7684\u54c8\u5bc6\u987f\u91cf\u8ba1\u7b97\u4e00\u76f4\u662f\u5236\u7ea6\u836f\u7269\u7b5b\u9009\u4e0e\u65b0\u6750\u6599\u8bbe\u8ba1\u6548\u7387\u7684\u74f6\u9888\u3002\u8fd1\u671f\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u3001\u8036\u9c81\u5927\u5b66\u53ca\u52a0\u5dde\u5927\u5b66\u6234\u7ef4\u65af\u5206\u6821\u8054\u5408\u7814\u7a76\u63d0\u51fa\u7684\u5168\u65b0\u635f\u5931\u51fd\u6570 WALoss \u548c\u6df1\u5ea6\u5b66\u4e60\u6846\u67b6 WANet\uff0c\u4e3a\u8fd9\u4e00\u96be\u9898\u63d0\u4f9b\u4e86\u521b\u65b0\u7684\u89e3\u51b3\u65b9\u6848\u3002\u901a\u8fc7\u4f18\u5316\u8ba1\u7b97\u8fc7\u7a0b\uff0cWANet \u663e\u8457\u63d0\u9ad8\u4e86\u54c8\u5bc6\u987f\u91cf\u9884\u6d4b\u7684\u7cbe\u5ea6\u4e0e\u6548\u7387\uff0c\u5c24\u5176\u5728\u5927\u5206\u5b50\u7cfb\u7edf\u4e2d\u5c55\u793a\u4e86\u5f3a\u5927\u7684\u6269\u5c55\u80fd\u529b\u3002\u642d\u914d WALoss\uff0cWANet \u5219\u80fd\u591f\u51c6\u786e\u9884\u6d4b\u5206\u5b50\u80fd\u91cf\uff0c\u5e76\u6709\u6548\u6355\u6349\u5206\u5b50\u7684\u7535\u5b50\u5206\u5e03\uff0c\u6210\u4e3a\u5316\u5b66\u3001\u6750\u6599\u79d1\u5b66\u7b49\u9886\u57df\u591a\u7ef4\u5206\u6790\u7684\u53ef\u9760\u5de5\u5177\u3002WANet \u4e0e WALoss \u7684\u63d0\u51fa\u6709\u671b\u63a8\u52a8\u91cf\u5b50\u5316\u5b66\u7684\u5e7f\u6cdb\u5e94\u7528\uff0c\u52a9\u529b\u9ad8\u901a\u91cf\u836f\u7269\u7b5b\u9009\u3001\u65b0\u6750\u6599\u8bbe\u8ba1\u548c\u57fa\u7840\u79d1\u5b66\u7814\u7a76\u7684\u521b\u65b0\u8fdb\u5c55\u3002<\/p>\n\n\n\n

\n\n\n\n

\u8fd1\u5e74\u6765\uff0c\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08Density Functional Theory, DFT\uff09\u51ed\u501f\u5176\u9ad8\u6548\u6027\u548c\u51c6\u786e\u6027\uff0c\u5df2\u6210\u4e3a\u91cf\u5b50\u5316\u5b66\u4e0e\u6750\u6599\u79d1\u5b66\u7814\u7a76\u4e2d\u7684\u6838\u5fc3\u5de5\u5177\uff0c\u5e7f\u6cdb\u5e94\u7528\u4e8e\u9884\u6d4b\u5206\u5b50\u7535\u5b50\u7ed3\u6784\u3001\u5149\u8c31\u7279\u6027\u53ca\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u3002DFT \u7684\u6838\u5fc3\u5728\u4e8e\u6c42\u89e3 Kohn-Sham \u65b9\u7a0b\uff0c\u901a\u8fc7\u6784\u5efa Kohn-Sham \u54c8\u5bc6\u987f\u91cf\u83b7\u53d6\u5206\u5b50\u7cfb\u7edf\u7684\u5173\u952e\u91cf\u5b50\u6001\u4fe1\u606f\uff0c\u5982 HOMO\uff08\u6700\u9ad8\u5360\u636e\u5206\u5b50\u8f68\u9053\uff09\u548c LUMO\uff08\u6700\u4f4e\u672a\u5360\u636e\u5206\u5b50\u8f68\u9053\uff09\u80fd\u91cf\u3001HOMO-LUMO \u80fd\u9699\u4ee5\u53ca\u603b\u80fd\u91cf\u548c\u5149\u8c31\u7279\u6027\uff0c\u8fd9\u4e9b\u4fe1\u606f\u4e3a\u7814\u7a76\u5206\u5b50\u632f\u52a8\u3001\u53cd\u5e94\u8def\u5f84\u548c\u7ed3\u6784\u4f18\u5316\u63d0\u4f9b\u4e86\u91cd\u8981\u57fa\u7840\u3002<\/p>\n\n\n\n

\u7136\u800c\uff0c\u4f20\u7edf\u81ea\u6d3d\u573a\u65b9\u6cd5\uff08Self-consistent field, SCF\uff09\u5728\u6784\u5efa Kohn-Sham \u54c8\u5bc6\u987f\u91cf\u65f6\u5177\u6709 O(N\u00b3) \u5230 O(N\u2074) \u7684\u8ba1\u7b97\u590d\u6742\u5ea6\uff08N \u4e3a\u7535\u5b50\u6570\uff09\uff0c\u5728\u539f\u5b50\u6570\u91cf\u8f83\u591a\u7684\u5927\u5206\u5b50\u7cfb\u7edf\u4e2d\uff0c\u8ba1\u7b97\u8d44\u6e90\u9700\u6c42\u5448\u6307\u6570\u589e\u957f\uff0c\u5bfc\u81f4\u5e94\u7528\u53d7\u9650\u3002\u73b0\u6709\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u867d\u5728\u5c0f\u5206\u5b50\u7cfb\u7edf\u4e0a\u6709\u6240\u7a81\u7834\uff0c\u4f46\u5728\u5927\u5206\u5b50\u7cfb\u7edf\u4e0a\u5f80\u5f80\u56e0\u6570\u636e\u7a00\u7f3a\u548c\u8bef\u5dee\u79ef\u7d2f\u5bfc\u81f4\u975e\u7269\u7406\u6027\u9884\u6d4b\u7ed3\u679c\uff0c\u4ece\u800c\u663e\u8457\u964d\u4f4e\u4e86\u6a21\u578b\u7684\u53ef\u9760\u6027\u4e0e\u9002\u7528\u6027\u3002<\/p>\n\n\n\n

\u5bf9\u6b64\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u3001\u8036\u9c81\u5927\u5b66\u53ca\u52a0\u5dde\u5927\u5b66\u6234\u7ef4\u65af\u5206\u6821\u5408\u4f5c\u63d0\u51fa\u4e86\u5168\u65b0\u7684\u635f\u5931\u51fd\u6570\u6ce2\u51fd\u6570\u5bf9\u9f50\u635f\u5931 WALoss\uff08Wavefunction Alignement Loss\uff09 \u548c\u73b0\u4ee3\u5316\u6df1\u5ea6\u5b66\u4e60\u67b6\u6784 WANet [1]\uff0c \u4e3a\u63d0\u5347 Kohn-Sham \u54c8\u5bc6\u987f\u91cf\u7684\u53ef\u6269\u5c55\u6027\u4e0e\u9884\u6d4b\u7cbe\u5ea6\u63d0\u4f9b\u4e86\u5168\u65b0\u7684\u89e3\u51b3\u65b9\u6848\u3002\u8fd9\u9879\u7814\u7a76\u5728\u5206\u5b50\u7cfb\u7edf\u5efa\u6a21\u65b9\u9762\u53d6\u5f97\u4e86\u663e\u8457\u7a81\u7834\uff0c\u52a9\u529b\u7834\u89e3\u5927\u89c4\u6a21\u5206\u5b50\u7cfb\u7edf\u7684\u8ba1\u7b97\u96be\u9898\u3002\u76f8\u5173\u7814\u7a76\u6210\u679c Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems (opens in new tab)<\/span><\/a> \u5df2\u88ab\u5168\u7403\u673a\u5668\u5b66\u4e60\u9886\u57df\u9876\u4f1a ICLR 2025 \u8bc4\u4e3a Spotlight \u7814\u7a76\u3002<\/p>\n\n\n\n

\u4f20\u7edf\u65b9\u6cd5\u5728\u5927\u5206\u5b50\u54c8\u5bc6\u987f\u91cf\u9884\u6d4b\u4e2d\u5b58\u5728\u4e25\u91cd\u504f\u5dee\uff1f<\/h2>\n\n\n\n

\u4e3a\u4e86\u521d\u6b65\u9a8c\u8bc1\u73b0\u6709\u7f51\u7edc\u5728\u54c8\u5bc6\u987f\u91cf\u53ef\u6269\u5c55\u6027\u4e0a\u7684\u4e0d\u8db3\uff0c\u7814\u7a76\u5458\u4eec\u5f00\u53d1\u4e86\u4e00\u4e2a\u5168\u65b0\u7684\u6570\u636e\u96c6 PubChemQH\u3002\u8be5\u6570\u636e\u96c6\u57fa\u4e8e GPU \u52a0\u901f\u7684\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u8f6f\u4ef6 MADFT [2]\uff0c\u4f7f\u7528\u4e86 def2-tzvp \u57fa\u7ec4\u548c B3LYP \u6cdb\u51fd\uff0c\u5728128\u5f20 NVIDIA V100 \u663e\u5361\u4e0a\u8fdb\u884c\u4e86\u4e00\u4e2a\u6708\u7684\u4e0d\u95f4\u65ad\u8ba1\u7b97\u751f\u6210\u3002PubChemQH \u6570\u636e\u96c6\u5305\u542b50,000\u4e2a\u5206\u5b50\u6837\u672c\uff0c\u6837\u672c\u5206\u5b50\u7ed3\u6784\u4e2d\u7684\u539f\u5b50\u6570\u91cf\u8303\u56f4\u4ece40\u5230100\uff0c\u8d85\u8fc7\u6b64\u524d\u91d1\u6807\u51c6\u6570\u636e\u96c6 QH9\uff08\u4ec5\u5305\u542b\u4e0d\u8d85\u8fc731\u4e2a\u539f\u5b50\u7684\u5206\u5b50\uff09\u3002\u8fd9\u4e00\u5927\u89c4\u6a21\u6570\u636e\u96c6\u7684\u5f15\u5165\uff0c\u4e3a\u540e\u7eed\u63a2\u7d22\u5927\u5206\u5b50\u7cfb\u7edf\u4e2d\u7684\u53ef\u6269\u5c55\u6027\u63d0\u4f9b\u4e86\u57fa\u7840\u3002<\/p>\n\n\n\n

\u5728 PubChemQH \u6570\u636e\u96c6\u4e0a\uff0c\u7814\u7a76\u5458\u4eec\u53d1\u73b0\uff0c\u5c3d\u7ba1\u4f20\u7edf\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u5728\u54c8\u5bc6\u987f\u91cf\u9884\u6d4b\u4e2d\u8868\u73b0\u51fa\u8f83\u4f4e\u7684\u5e73\u5747\u8bef\u5dee\uff0c\u4f46\u5176\u9884\u6d4b\u7684\u7269\u7406\u6027\u8d28\uff08\u5982\u603b\u80fd\u91cf\u3001\u6ce2\u51fd\u6570\u3001HOMO\u3001LUMO \u7b49\uff09\u504f\u5dee\u6781\u5927\u3002\u5176\u4e2d\uff0c\u603b\u80fd\u91cf\u7684\u9884\u6d4b\u8bef\u5dee\u9ad8\u8fbe\u7ea610,000 kcal\/mol\uff0c\u8fdc\u8fdc\u65e0\u6cd5\u8fbe\u5230\u5316\u5b66\u7cbe\u5ea6\uff08\u901a\u5e38\u8981\u6c42\u8bef\u5dee\u5728 1 kcal\/mol \u4ee5\u5185\uff09\uff0c\u4e25\u91cd\u5f71\u54cd\u4e86\u6a21\u578b\u7684\u5b9e\u9645\u53ef\u7528\u6027\u3002<\/p>\n\n\n\n

\u7a81\u7834\u54c8\u5bc6\u987f\u91cf\u8ba1\u7b97\u74f6\u9888<\/h2>\n\n\n\n

\u9488\u5bf9\u9884\u6d4b\u504f\u5dee\u5927\u7684\u95ee\u9898\uff0c\u7814\u7a76\u5458\u4eec\u63d0\u51fa\u4e86\u5168\u65b0\u7684\u635f\u5931\u51fd\u6570\u6ce2\u51fd\u6570\u5bf9\u9f50\u635f\u5931 WALoss \u548c\u73b0\u4ee3\u5316\u6df1\u5ea6\u5b66\u4e60\u67b6\u6784 WANet\u3002WALoss \u65e8\u5728\u901a\u8fc7\u5bf9\u9f50\u9884\u6d4b\u6ce2\u51fd\u6570\u4e0e\u771f\u5b9e\u6ce2\u51fd\u6570\u7684\u57fa\uff0c\u6765\u63d0\u5347\u6a21\u578b\u9884\u6d4b\u7684\u7269\u7406\u51c6\u786e\u6027\u3002\u7531\u4e8e\u4f20\u7edf\u65b9\u6cd5\u5927\u591a\u91c7\u7528\u5747\u65b9\u8bef\u5dee\uff08MSE\uff09\u6216\u5e73\u5747\u7edd\u5bf9\u8bef\u5dee\uff08MAE\uff09\u4f5c\u4e3a\u635f\u5931\u51fd\u6570\uff0c\u8fd9\u4e9b\u635f\u5931\u51fd\u6570\u4ec5\u5bf9\u54c8\u5bc6\u987f\u77e9\u9635\u4e0a\u7684\u6bcf\u4e00\u9879\u8fdb\u884c\u5355\u72ec\u6bd4\u8f83\uff0c\u6240\u4ee5\u65e0\u6cd5\u6709\u6548\u6355\u6349\u54c8\u5bc6\u987f\u91cf\u5728\u6574\u4f53\u7ed3\u6784\u4e0a\u7684\u504f\u5dee\uff0c\u5c24\u5176\u5728\u5904\u7406\u5927\u5206\u5b50\u65f6\u5f80\u5f80\u4f1a\u5931\u6548\u3002WALoss \u53ef\u901a\u8fc7\u57fa\u53d8\u6362\u5bf9\u6ce2\u51fd\u6570\u8fdb\u884c\u5bf9\u9f50\uff0c\u4f7f\u5f97\u9884\u6d4b\u7684\u54c8\u5bc6\u987f\u91cf\u66f4\u52a0\u7b26\u5408\u7269\u7406\u771f\u5b9e\u503c\uff0c\u4ece\u800c\u51cf\u5c11\u9884\u6d4b\u8bef\u5dee\u5e76\u663e\u8457\u63d0\u5347 SCF \u8ba1\u7b97\u7684\u6536\u655b\u901f\u5ea6\u3002<\/p>\n\n\n\n

\u4e13\u95e8\u7528\u4e8e Kohn-Sham \u54c8\u5bc6\u987f\u91cf\u9884\u6d4b\u7684\u73b0\u4ee3\u5316\u7f51\u7edc\u67b6\u6784 WANet \u5219\u8fdb\u4e00\u6b65\u63d0\u5347\u4e86\u7f51\u7edc\u7684\u8ba1\u7b97\u6548\u7387\u3002WANet \u7684\u6784\u5efa\u7075\u611f\u6765\u6e90\u4e8e\u7b49\u53d8\u56fe\u795e\u7ecf\u7f51\u7edc SE(3)-Equivariant Networks\uff0c\u8be5\u7f51\u7edc\u80fd\u591f\u81ea\u52a8\u6355\u6349\u5206\u5b50\u7684\u65cb\u8f6c\u3001\u5e73\u79fb\u53ca\u5bf9\u79f0\u6027\u7b49\u7269\u7406\u7279\u5f81\uff0c\u6709\u6548\u63d0\u9ad8\u4e86\u6a21\u578b\u5bf9\u5206\u5b50\u7ed3\u6784\u7684\u7406\u89e3\u80fd\u529b\u3002<\/p>\n\n\n\n

\u5728 WANet \u7684\u7f51\u7edc\u67b6\u6784\u4e2d\uff0c\u8282\u70b9\u5377\u79ef\u5c42\uff08Node Convolution Layer\uff09\u627f\u62c5\u7740\u6355\u6349\u5c40\u90e8\u539f\u5b50\u95f4\u590d\u6742\u76f8\u4e92\u4f5c\u7528\u7684\u4efb\u52a1\u3002\u901a\u8fc7\u5bf9\u5c40\u90e8\u539f\u5b50\u90bb\u57df\u4fe1\u606f\u7684\u56fe\u5377\u79ef\u64cd\u4f5c\uff0c\u8be5\u5c42\u80fd\u591f\u751f\u6210\u8282\u70b9\u7684\u9ad8\u9636\u4e0d\u53ef\u7ea6\u8868\u793a\uff0c\u4e3a\u4e0b\u6e38\u7684\u54c8\u5bc6\u987f\u91cf\u9884\u6d4b\u6784\u5efa\u6a21\u5757\u63d0\u4f9b\u652f\u6301\u3002\u5177\u4f53\u5730\uff0cWANet \u5c06\u4e4b\u524d\u7f51\u7edc\u4e2d\u5e38\u4f7f\u7528\u7684 SO(3) \u5377\u79ef\u6539\u4e3a\u4e86\u57fa\u4e8e SO(2) \u7684\u5377\u79ef\u795e\u7ecf\u7f51\u7edc\uff0c\u4fdd\u8bc1\u4e86\u7f51\u7edc\u7b49\u53d8\u7684\u540c\u65f6\uff0c\u5927\u5e45\u63d0\u5347\u4e86\u8ba1\u7b97\u6548\u7387\u3002\u6700\u540e\uff0c\u54c8\u5bc6\u987f\u91cf\u9884\u6d4b\u6a21\u5757\u5219\u5229\u7528 Clebsch-Gordan \u5f20\u91cf\u79ef\u6280\u672f\uff0c\u5c06\u9ad8\u9636\u4e0d\u53ef\u7ea6\u8868\u793a\u8fdb\u4e00\u6b65\u8f6c\u5316\u4e3a\u5b8c\u6574\u7684\u54c8\u5bc6\u987f\u91cf\u77e9\u9635\uff0c\u5e76\u5206\u522b\u6784\u5efa\u5bf9\u89d2\u5757\u548c\u975e\u5bf9\u89d2\u5757\u3002<\/p>\n\n\n\n

\"WANet
\u56fe1\uff1aWANet \u7814\u7a76\u6d41\u7a0b<\/figcaption><\/figure>\n\n\n\n

WANet \u548c WALoss \u5b9e\u9a8c\u9a8c\u8bc1<\/h2>\n\n\n\n

\u5b9e\u9a8c\u7ed3\u679c\u8868\u660e\uff0cWANet \u548c WALoss \u5728 PubChemQH \u6570\u636e\u96c6\u4e0a\u53d6\u5f97\u4e86\u6781\u5927\u7684\u6027\u80fd\u63d0\u5347\u3002\u5728 PubChemQH \u6570\u636e\u96c6\u4e0a\uff08\u5982\u88681\uff09\uff0cWANet \u642d\u914d WALoss \u540e\uff0c\u7cfb\u7edf\u80fd\u91cf\u9884\u6d4b\u8bef\u5dee\u4ece QHNet \u768465721.028 kcal\/mol \u964d\u81f347.193 kcal\/mol\uff0c\u540c\u65f6 SCF \u8fed\u4ee3\u6b21\u6570\u51cf\u5c11\u81f382%\uff0c\u8fdc\u4f4e\u4e8e\u4f20\u7edf\u65b9\u6cd5\u7684371%\u3002<\/p>\n\n\n\n

\"WANet
\u88681\uff1aWANet \u548c WALoss \u5728 PubChemQH \u4e0a\u7684\u5b9e\u9a8c\u7ed3\u679c<\/figcaption><\/figure>\n\n\n\n

\u8ba1\u7b97\u6548\u7387\u662f\u6df1\u5ea6\u5b66\u4e60\u5728\u91cf\u5b50\u5316\u5b66\u5e94\u7528\u4e2d\u7684\u91cd\u8981\u8003\u91cf\u3002WANet \u5728\u63a8\u7406\u901f\u5ea6\u548c GPU \u8d44\u6e90\u5229\u7528\u65b9\u9762\u5c55\u73b0\u51fa\u663e\u8457\u4f18\u52bf\u3002\u76f8\u6bd4\u4f20\u7edf DFT \u65b9\u6cd5\uff0cWANet \u4e0d\u4ec5\u51cf\u5c11\u4e86 SCF \u8fed\u4ee3\u6b21\u6570\uff0c\u8fd8\u5927\u5927\u964d\u4f4e\u4e86\u603b\u8ba1\u7b97\u65f6\u95f4\u3002GPU \u5185\u5b58\u5360\u7528\u4e5f\u4ece QHNet \u768426.49 GB \u964d\u81f315.86 GB\uff0c\u4f7f\u5f97 WANet \u66f4\u52a0\u9002\u5408\u9ad8\u901a\u91cf\u8ba1\u7b97\u573a\u666f\u3002<\/p>\n\n\n\n

\"WANet
\u56fe2\uff1aWANet \u548c WALoss \u7684\u8ba1\u7b97\u6548\u7387<\/figcaption><\/figure>\n\n\n\n

\u9664\u4e86\u80fd\u91cf\u9884\u6d4b\uff0cWANet \u5728\u5076\u6781\u77e9\uff08dipole moment\uff09\u548c\u7535\u5b50\u7a7a\u95f4\u8303\u56f4\uff08Electronic Spatial Extent, ESE\uff09\u7684\u9884\u6d4b\u4e2d\u4e5f\u8868\u73b0\u4f18\u5f02\u3002\u5b9e\u9a8c\u6570\u636e\u663e\u793a\uff0cWANet \u642d\u914d WALoss \u540e\u5728 Dipole Moment \u9884\u6d4b\u4e2d\u7684\u8bef\u5dee\u4ec5\u4e3a3.3928 D\uff0c\u663e\u8457\u4f18\u4e8e\u5176\u4ed6\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60\u7684\u56de\u5f52\u6a21\u578b\u3002\u540c\u65f6\uff0c\u5728 ESE \u9884\u6d4b\u4e2d\uff0cWANet \u7684\u8bef\u5dee\u4e3a0.0076 a.u.\uff0c\u8fdc\u4f4e\u4e8e\u4f20\u7edf\u65b9\u6cd5\u3002\u8fd9\u4e00\u7ed3\u679c\u8bc1\u660e WANet \u4e0d\u4ec5\u5728\u80fd\u91cf\u9884\u6d4b\u65b9\u9762\u5177\u6709\u4f18\u52bf\uff0c\u8fd8\u80fd\u6709\u6548\u6355\u6349\u5206\u5b50\u7684\u7a7a\u95f4\u7535\u5b50\u5206\u5e03\uff0c\u4e3a\u5206\u5b50\u6027\u8d28\u7684\u591a\u7ef4\u5ea6\u5206\u6790\u63d0\u4f9b\u4e86\u53ef\u9760\u5de5\u5177\u3002<\/p>\n\n\n\n

\"\u5076\u6781\u77e9\u548c\u7535\u5b50\u7a7a\u95f4\u8303\u56f4\u9884\u6d4b\"
\u88682\uff1a\u5076\u6781\u77e9\u548c\u7535\u5b50\u7a7a\u95f4\u8303\u56f4\u9884\u6d4b<\/figcaption><\/figure>\n\n\n\n

WANet \u8fd8\u5177\u6709\u51fa\u8272\u7684\u6269\u5c55\u80fd\u529b\u3002\u5728\u78b3\u94fe\u5ef6\u4f38\u5206\u5b50\uff08CxH2x+2\uff09\u7684\u6d4b\u8bd5\u4e2d\uff0c\u5f53\u78b3\u539f\u5b50\u6570\u91cf\u8d85\u8fc7 PubChemQH \u6570\u636e\u96c6\u7684\u8303\u56f4\uff08\u8d85\u8fc7100\u4e2a\u539f\u5b50\uff09\u65f6\uff0cWANet \u4f9d\u7136\u4fdd\u6301\u4e86\u9ad8\u7cbe\u5ea6\u9884\u6d4b\uff0c\u5c24\u5176\u5728 LUMO \u80fd\u91cf\u7684\u9884\u6d4b\u4e2d\u663e\u8457\u4f18\u4e8e\u4f20\u7edf\u65b9\u6cd5\u3002\u8fd9\u4e00\u7ed3\u679c\u8868\u660e\uff0cWANet \u80fd\u591f\u6709\u6548\u6cdb\u5316\u5230\u66f4\u5927\u89c4\u6a21\u7684\u5206\u5b50\u7cfb\u7edf\u3002<\/p>\n\n\n\n

\u672a\u6765\u5e94\u7528\u6f5c\u529b<\/h2>\n\n\n\n

WANet \u548c WALoss \u7684\u63d0\u51fa\u4e3a\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u8fdb\u4e00\u6b65\u53d1\u5c55\u6ce8\u5165\u4e86\u6280\u672f\u6d3b\u529b\uff0c\u4e5f\u4e3a\u9ad8\u901a\u91cf\u836f\u7269\u7b5b\u9009\u3001\u65b0\u6750\u6599\u8bbe\u8ba1\u53ca\u57fa\u7840\u79d1\u5b66\u7814\u7a76\u5f00\u8f9f\u4e86\u5168\u65b0\u8def\u5f84\u3002\u968f\u7740\u66f4\u9ad8\u8d28\u91cf\u6570\u636e\u96c6\u7684\u5f15\u5165\u548c\u6a21\u578b\u67b6\u6784\u7684\u4e0d\u65ad\u4f18\u5316\uff0c\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60\u7684\u54c8\u5bc6\u987f\u91cf\u9884\u6d4b\u65b9\u6cd5\u6709\u671b\u5728\u672a\u6765\u5b9e\u73b0\u66f4\u5e7f\u6cdb\u7684\u5e94\u7528\uff0c\u63a8\u52a8\u91cf\u5b50\u5316\u5b66\u4ece\u7406\u8bba\u8d70\u5411\u5b9e\u8df5\uff0c\u52a9\u529b\u57fa\u7840\u79d1\u5b66\u4e0e\u5de5\u4e1a\u6280\u672f\u7684\u8fdb\u6b65\u3002<\/p>\n\n\n\n

\u76f8\u5173\u94fe\u63a5\uff1a<\/p>\n\n\n\n

[1] https:\/\/openreview.net\/forum?id=twEvvkQqPS<\/p>\n\n\n\n

[2] Ju F, Wei X, Huang L, et al. Acceleration without disruption: DFT software as a service[J]. Journal of Chemical Theory and Computation, 2024, 20(24): 10838-10851.<\/p>\n","protected":false},"excerpt":{"rendered":"

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\u5219\u80fd\u591f\u51c6\u786e\u9884\u6d4b\u5206\u5b50\u80fd\u91cf\uff0c\u5e76\u6709\u6548\u6355\u6349\u5206\u5b50\u7684\u7535\u5b50\u5206\u5e03\uff0c\u6210\u4e3a\u5316\u5b66\u3001\u6750\u6599\u79d1\u5b66\u7b49\u9886\u57df\u591a\u7ef4\u5206\u6790\u7684\u53ef\u9760\u5de5\u5177\u3002WANet \u4e0e WALoss \u7684\u63d0\u51fa\u6709\u671b\u63a8\u52a8\u91cf\u5b50\u5316\u5b66\u7684\u5e7f\u6cdb\u5e94\u7528\uff0c\u52a9\u529b\u9ad8\u901a\u91cf\u836f\u7269\u7b5b\u9009\u3001\u65b0\u6750\u6599\u8bbe\u8ba1\u548c\u57fa\u7840\u79d1\u5b66\u7814\u7a76\u7684\u521b\u65b0\u8fdb\u5c55\u3002 \u8fd1\u5e74\u6765\uff0c\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08Density Functional Theory, 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\u80fd\u9699\u4ee5\u53ca\u603b\u80fd\u91cf\u548c\u5149\u8c31\u7279\u6027\uff0c\u8fd9\u4e9b\u4fe1\u606f\u4e3a\u7814\u7a76\u5206\u5b50\u632f\u52a8\u3001\u53cd\u5e94\u8def\u5f84\u548c\u7ed3\u6784\u4f18\u5316\u63d0\u4f9b\u4e86\u91cd\u8981\u57fa\u7840\u3002 \u7136\u800c\uff0c\u4f20\u7edf\u81ea\u6d3d\u573a\u65b9\u6cd5\uff08Self-consistent field, SCF\uff09\u5728\u6784\u5efa Kohn-Sham \u54c8\u5bc6\u987f\u91cf\u65f6\u5177\u6709 O(N\u00b3) \u5230 O(N\u2074) \u7684\u8ba1\u7b97\u590d\u6742\u5ea6\uff08N \u4e3a\u7535\u5b50\u6570\uff09\uff0c\u5728\u539f\u5b50\u6570\u91cf\u8f83\u591a\u7684\u5927\u5206\u5b50\u7cfb\u7edf\u4e2d\uff0c\u8ba1\u7b97\u8d44\u6e90\u9700\u6c42\u5448\u6307\u6570\u589e\u957f\uff0c\u5bfc\u81f4\u5e94\u7528\u53d7\u9650\u3002\u73b0\u6709\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u867d\u5728\u5c0f\u5206\u5b50\u7cfb\u7edf\u4e0a\u6709\u6240\u7a81\u7834\uff0c\u4f46\u5728\u5927\u5206\u5b50\u7cfb\u7edf\u4e0a\u5f80\u5f80\u56e0\u6570\u636e\u7a00\u7f3a\u548c\u8bef\u5dee\u79ef\u7d2f\u5bfc\u81f4\u975e\u7269\u7406\u6027\u9884\u6d4b\u7ed3\u679c\uff0c\u4ece\u800c\u663e\u8457\u964d\u4f4e\u4e86\u6a21\u578b\u7684\u53ef\u9760\u6027\u4e0e\u9002\u7528\u6027\u3002 \u5bf9\u6b64\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u3001\u8036\u9c81\u5927\u5b66\u53ca\u52a0\u5dde\u5927\u5b66\u6234\u7ef4\u65af\u5206\u6821\u5408\u4f5c\u63d0\u51fa\u4e86\u5168\u65b0\u7684\u635f\u5931\u51fd\u6570\u6ce2\u51fd\u6570\u5bf9\u9f50\u635f\u5931 WALoss\uff08Wavefunction Alignement Loss\uff09 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