{"id":35239,"date":"2024-12-21T09:59:53","date_gmt":"2024-12-21T01:59:53","guid":{"rendered":"https:\/\/17aitech.com\/?p=35239"},"modified":"2024-12-21T09:59:53","modified_gmt":"2024-12-21T01:59:53","slug":"ai%e9%a6%96%e6%ac%a1%e8%a7%a3%e5%86%b3%e9%87%8f%e5%ad%90%e7%89%a9%e7%90%86%e5%ad%a6%e9%9a%be%e9%a2%98%ef%bc%8cdeepmind%e7%b2%be%e7%a1%ae%e8%ae%a1%e7%ae%97%e9%87%8f%e5%ad%90%e6%bf%80%e5%8f%91%e6%80%81","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=35239","title":{"rendered":"AI\u9996\u6b21\u89e3\u51b3\u91cf\u5b50\u7269\u7406\u5b66\u96be\u9898\uff0cDeepMind\u7cbe\u786e\u8ba1\u7b97\u91cf\u5b50\u6fc0\u53d1\u6001\uff0c\u767bScience"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:AI\u9996\u6b21\u89e3\u51b3\u91cf\u5b50\u7269\u7406\u5b66\u96be\u9898\uff0cDeepMind\u7cbe\u786e\u8ba1\u7b97\u91cf\u5b50\u6fc0\u53d1\u6001\uff0c\u767bScience<\/a><\/p>\n

<\/a><\/p>\n

\u7f16\u8f91 |\u00a0KX<\/p>\n

\u6b64\u524d\uff0cGoogle DeepMind<\/mark> \u7814\u7a76\u4eba\u5458\u5f00\u53d1\u7684\u8d39\u7c73\u5b50\u795e\u7ecf\u7f51\u7edc<\/mark> (FermiNet<\/a>) \u975e\u5e38\u9002\u5408\u5bf9\u5927\u91cf\u7535\u5b50\u7684\u91cf\u5b50\u57fa\u6001\u8fdb\u884c\u5efa\u6a21\u3002<\/p>\n

FermiNet \u6700\u521d\u4e13\u6ce8\u4e8e\u5206\u5b50\u7684\u57fa\u6001\u3002\u4f46\u662f\uff0c\u5f53\u5206\u5b50\u548c\u6750\u6599\u53d7\u5230\u5927\u91cf\u80fd\u91cf\u7684\u523a\u6fc0\u65f6\uff0c\u4f8b\u5982\u66b4\u9732\u5728\u5149\u6216\u9ad8\u6e29\u4e0b\uff0c\u7535\u5b50\u53ef\u80fd\u4f1a\u88ab\u8e22\u5165\u66f4\u9ad8\u7684\u80fd\u91cf\u72b6\u6001\u2014\u2014\u6fc0\u53d1\u6001\u3002<\/p>\n

\u6fc0\u53d1\u6001\u5728\u7269\u7406\u5b66\u548c\u5316\u5b66\u7b49\u9886\u57df\u90fd\u5f88\u91cd\u8981\uff1b\u7136\u800c\uff0c\u4ece\u7b2c\u4e00\u539f\u7406\u51fa\u53d1\u5bf9\u6fc0\u53d1\u6001\u7279\u6027\u8fdb\u884c\u53ef\u6269\u5c55\u3001\u51c6\u786e\u4e14\u7a33\u5065\u7684\u8ba1\u7b97\u4ecd\u7136\u9762\u4e34\u91cd\u8981\u7684\u7406\u8bba\u6311\u6218\u3002<\/p>\n

\u73b0\u5728\uff0cDeepMind<\/mark> \u00a0\u7814\u7a76\u4eba\u5458\u5f00\u53d1\u4e86\u4e00\u79cd\u8ba1\u7b97\u6fc0\u53d1\u6001\u7684\u65b0\u65b9\u6cd5\uff0c\u5b83\u6bd4\u4ee5\u524d\u7684\u65b9\u6cd5\u66f4\u5f3a\u5927\u3001\u66f4\u901a\u7528\u3002\u8be5\u65b9\u6cd5\u53ef\u4ee5\u5e94\u7528\u4e8e\u4efb\u4f55\u7c7b\u578b\u7684\u6570\u5b66\u6a21\u578b\uff0c\u5305\u62ec FermiNet \u548c\u5176\u4ed6\u795e\u7ecf\u7f51\u7edc<\/mark>\u3002<\/p>\n

\u6240\u63d0\u51fa\u7684\u65b9\u6cd5\u5bf9\u8bb8\u591a\u539f\u5b50\u548c\u5206\u5b50\u5b9e\u73b0\u4e86\u7cbe\u786e\u7684\u6fc0\u53d1\u6001\u8ba1\u7b97\uff0c\u8fdc\u8fdc\u4f18\u4e8e\u73b0\u6709\u7684\u4f7f\u7528\u6df1\u5ea6\u5b66\u4e60<\/mark>\u8ba1\u7b97\u6fc0\u53d1\u6001\u7279\u6027\u7684\u65b9\u6cd5\uff08\u5c24\u5176\u662f\u5728\u8f83\u5927\u7684\u7cfb\u7edf\u4e0a\uff09\uff0c\u5e76\u4e14\u53ef\u4ee5\u5e94\u7528\u4e8e\u5404\u79cd\u91cf\u5b50\u7cfb\u7edf\u3002<\/p>\n

\u8bba\u6587\u4e00\u4f5c\u517c\u901a\u8baf\u4f5c\u8005 David Pfau \u6fc0\u52a8\u53d1\u6587\u300c\u8fd9\u662f\u6df1\u5ea6\u5b66\u4e60<\/mark>\u9996\u6b21\u51c6\u786e\u89e3\u51b3\u91cf\u5b50\u7269\u7406\u5b66\u4e2d\u4e00\u4e9b\u6700\u96be\u7684\u95ee\u9898\u3002\u5e0c\u671b\u671d\u7740\u6df1\u5ea6\u5b66\u4e60<\/mark>\u7684\u901a\u7528\u91cf\u5b50\u6a21\u62df\u8fc8\u51fa\u65b0\u7684\u4e00\u6b65\u3002\u300d<\/p>\n

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\u76f8\u5173\u7814\u7a76\u4ee5\u300cAccurate computation of quantum excited states with neural networks<\/em>\u300d\u4e3a\u9898\uff0c\u767b\u4e0a Science\u00a0<\/em>\uff01<\/p>\n

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\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/www.science.org\/doi\/abs\/10.1126\/science.adn0137<\/em><\/p>\n

\u5206\u5b50\u6fc0\u53d1\u6001<\/strong><\/p>\n

\u5f53\u5206\u5b50\u548c\u6750\u6599\u53d7\u5230\u5927\u91cf\u80fd\u91cf\u7684\u523a\u6fc0\u65f6\uff0c\u4f8b\u5982\u66b4\u9732\u5728\u5149\u6216\u9ad8\u6e29\u4e0b\uff0c\u5b83\u4eec\u7684\u7535\u5b50\u5c31\u4f1a\u88ab\u8e22\u5165\u4e00\u79cd\u4e34\u65f6\u7684\u65b0\u7ed3\u6784\uff0c\u79f0\u4e3a\u6fc0\u53d1\u6001\u3002<\/p>\n

\u5206\u5b50\u5728\u72b6\u6001\u4e4b\u95f4\u8f6c\u6362\u65f6\u5438\u6536\u548c\u91ca\u653e\u7684\u786e\u5207\u80fd\u91cf\u91cf\u4e3a\u4e0d\u540c\u7684\u5206\u5b50\u548c\u6750\u6599\u521b\u5efa\u4e86\u72ec\u7279\u7684\u6307\u7eb9\u3002\u8fd9\u5f71\u54cd\u4e86\u4ece\u592a\u9633\u80fd\u7535\u6c60\u677f\u548c LED \u5230\u534a\u5bfc\u4f53\u548c\u5149\u50ac\u5316\u5242\u7b49\u6280\u672f\u7684\u6027\u80fd\u3002\u5b83\u4eec\u8fd8\u5728\u6d89\u53ca\u5149\u7684\u751f\u7269\u8fc7\u7a0b\u4e2d\u53d1\u6325\u7740\u5173\u952e\u4f5c\u7528\uff0c\u5305\u62ec\u5149\u5408\u4f5c\u7528\u548c\u89c6\u89c9\u3002<\/p>\n

\u7136\u800c\uff0c\u8fd9\u79cd\u6307\u7eb9\u6781\u96be\u5efa\u6a21\uff0c\u56e0\u4e3a\u6fc0\u53d1\u7535\u5b50\u672c\u8d28\u4e0a\u662f\u91cf\u5b50\u7684\uff0c\u8fd9\u610f\u5473\u7740\u5b83\u4eec\u5728\u5206\u5b50\u4e2d\u7684\u4f4d\u7f6e\u6c38\u8fdc\u4e0d\u786e\u5b9a\uff0c\u53ea\u80fd\u7528\u6982\u7387\u6765\u8868\u793a\u3002<\/p>\n

FermiNet \u53ef\u4ee5\u5728\u4e00\u7cfb\u5217\u5177\u6709\u5404\u79cd\u4e0d\u540c\u5b9a\u6027\u6b63\u7535\u5b50\u7ed3\u5408\u7279\u6027\u7684\u539f\u5b50\u548c\u5c0f\u5206\u5b50\u4e2d\u4ea7\u751f\u9ad8\u5ea6\u7cbe\u786e\u7684\u3001\u5728\u67d0\u4e9b\u60c5\u51b5\u4e0b\u662f\u6700\u5148\u8fdb\u7684\u57fa\u6001\u80fd\u91cf\u3002<\/p>\n

\u7136\u800c FermiNet \u6700\u521d\u4e13\u6ce8\u4e8e\u5206\u5b50\u7684\u57fa\u6001\u3002\u4f46\u662f\uff0c\u5f53\u5206\u5b50\u548c\u6750\u6599\u53d7\u5230\u5927\u91cf\u80fd\u91cf\u7684\u523a\u6fc0\u65f6\uff0c\u4f8b\u5982\u66b4\u9732\u5728\u5149\u6216\u9ad8\u6e29\u4e0b\uff0c\u7535\u5b50\u53ef\u80fd\u4f1a\u88ab\u8e22\u5165\u66f4\u9ad8\u7684\u80fd\u91cf\u72b6\u6001\u2014\u2014\u6fc0\u53d1\u6001\u3002<\/p>\n

\u51c6\u786e\u8ba1\u7b97\u6fc0\u53d1\u6001\u7684\u80fd\u91cf\u6bd4\u8ba1\u7b97\u57fa\u6001\u80fd\u91cf\u8981\u56f0\u96be\u5f97\u591a\u3002\u5373\u4f7f\u662f\u57fa\u6001\u5316\u5b66\u7684\u9ec4\u91d1\u6807\u51c6\u65b9\u6cd5\uff0c\u5982\u8026\u5408\u7c07\uff0c\u5728\u6fc0\u53d1\u6001\u4e0a\u4e5f\u663e\u793a\u51fa\u6570\u5341\u500d\u7684\u8bef\u5dee\u3002\u867d\u7136\u7814\u7a76\u4eba\u5458\u60f3\u5c06\u5176\u5728 FermiNet \u4e0a\u7684\u5de5\u4f5c\u6269\u5c55\u5230\u6fc0\u53d1\u6001\uff0c\u4f46\u73b0\u6709\u65b9\u6cd5\u7684\u6548\u679c\u4e0d\u8db3\u4ee5\u4f7f\u795e\u7ecf\u7f51\u7edc<\/mark>\u4e0e\u6700\u5148\u8fdb\u7684\u65b9\u6cd5\u76f8\u5ab2\u7f8e\u3002<\/p>\n

\u66f4\u5f3a\u5927\u3001\u66f4\u901a\u7528\u7684\u6fc0\u53d1\u6001\u8ba1\u7b97\u65b0\u65b9\u6cd5<\/strong><\/p>\n

DeepMind<\/mark> \u63d0\u51fa\u4e86\u4e00\u79cd\u901a\u8fc7\u53d8\u5206\u8499\u7279\u5361\u7f57\u4f30\u8ba1\u91cf\u5b50\u7cfb\u7edf\u6fc0\u53d1\u6001\u7684\u7b97\u6cd5\uff0c\u8be5\u7b97\u6cd5\u6ca1\u6709\u81ea\u7531\u53c2\u6570<\/mark>\uff0c\u4e5f\u4e0d\u9700\u8981\u5bf9\u72b6\u6001\u8fdb\u884c\u6b63\u4ea4\u5316\uff0c\u800c\u662f\u5c06\u95ee\u9898\u8f6c\u5316\u4e3a\u5bfb\u627e\u6269\u5c55\u7cfb\u7edf\u57fa\u6001\u7684\u95ee\u9898\u3002\u53ef\u4ee5\u8ba1\u7b97\u4efb\u610f\u53ef\u89c2\u6d4b\u91cf\uff0c\u5305\u62ec\u975e\u5bf9\u89d2\u671f\u671b\uff0c\u4f8b\u5982\u8dc3\u8fc1\u5076\u6781\u77e9\u3002<\/p>\n

\u8be5\u65b9\u6cd5\u7279\u522b\u9002\u7528\u4e8e\u795e\u7ecf\u7f51\u7edc<\/mark>\u5206\u6790\uff0c\u901a\u8fc7\u5c06\u8be5\u65b9\u6cd5\u4e0e FermiNet \u548c Psiformer ansatz\u00a0\u76f8\u7ed3\u5408\uff0c\u53ef\u4ee5\u51c6\u786e\u5730\u6062\u590d\u4e00\u7cfb\u5217\u5206\u5b50\u7684\u6fc0\u53d1\u80fd\u91cf\u548c\u632f\u8361\u5668\u5f3a\u5ea6\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\u793a\uff1a\u4ece\u9502\u5230\u6c16\u7684\u7b2c\u4e00\u884c\u539f\u5b50\u7684\u6fc0\u53d1\u6001\u80fd\u91cf\u3002NES-VMC \u5e94\u7528\u4e8e FermiNet \u7684\u7ed3\u679c\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u7814\u7a76\u4eba\u5458\u5c06\u795e\u7ecf\u7f51\u7edc<\/mark> ans\u00e4tze \u7684\u7075\u6d3b\u6027\u4e0e\u6570\u5b66\u6d1e\u5bdf\u529b\u76f8\u7ed3\u5408\uff0c\u4f7f\u5176\u80fd\u591f\u5c06\u5bfb\u627e\u7cfb\u7edf\u6fc0\u53d1\u6001\u7684\u95ee\u9898\u8f6c\u6362\u4e3a\u5bfb\u627e\u6269\u5c55\u7cfb\u7edf\u57fa\u6001\u7684\u95ee\u9898\uff0c\u7136\u540e\u53ef\u4ee5\u4f7f\u7528\u6807\u51c6\u00a0VMC \u6765\u89e3\u51b3\u3002\u8fd9\u79cd\u65b9\u6cd5\u79f0\u4e3a\u81ea\u7136\u6fc0\u53d1\u6001 VMC (NES-VMC)\u3002<\/p>\n

\u6fc0\u53d1\u6001\u7684\u7ebf\u6027\u72ec\u7acb\u6027\u662f\u901a\u8fc7 ansatz \u7684\u51fd\u6570\u5f62\u5f0f\u81ea\u52a8\u65bd\u52a0\u7684\u3002\u6bcf\u4e2a\u6fc0\u53d1\u6001\u7684\u80fd\u91cf\u548c\u5176\u4ed6\u53ef\u89c2\u6d4b\u91cf\u90fd\u662f\u901a\u8fc7\u5c06\u5355\u6001 ans\u00e4tze \u4e0a\u7684\u6c49\u5bc6\u5c14\u987f\u671f\u671b\u503c\u77e9\u9635\u5bf9\u89d2\u5316\u800c\u5f97\u5230\u7684\uff0c\u8fd9\u4e9b\u53ef\u89c2\u6d4b\u91cf\u53ef\u4ee5\u7d2f\u79ef\u800c\u65e0\u9700\u989d\u5916\u6210\u672c\u3002<\/p>\n

\u81f3\u5173\u91cd\u8981\u7684\u662f\uff0c\u8fd9\u79cd\u65b9\u6cd5\u6ca1\u6709\u53ef\u8c03\u6574\u7684\u81ea\u7531\u53c2\u6570<\/mark>\uff0c\u4e5f\u4e0d\u9700\u8981\u60e9\u7f5a\u9879\u6765\u5f3a\u5236\u6b63\u4ea4\u5316\u3002\u7814\u7a76\u4eba\u5458\u4f7f\u7528\u4e24\u79cd\u4e0d\u540c\u7684\u795e\u7ecf\u7f51\u7edc<\/mark>\u67b6\u6784\uff08FermiNet \u548c Psiformer\uff09\u68c0\u9a8c\u4e86\u8fd9\u79cd\u65b9\u6cd5\u7684\u51c6\u786e\u6027\u3002<\/p>\n

\u4ece\u5355\u4e2a\u539f\u5b50\u5230\u82ef<\/strong><\/p>\n

\u7814\u7a76\u4eba\u5458\u5728\u4ece\u5355\u4e2a\u539f\u5b50\u5230\u82ef\u5927\u5c0f\u7684\u5206\u5b50\u7684\u57fa\u51c6<\/mark>\u7cfb\u7edf\u4e0a\u6d4b\u8bd5\u4e86\u5176\u65b9\u6cd5\u3002\u9a8c\u8bc1\u4e86 NES-VMC \u5728\u7b2c\u4e00\u884c\uff08first-row\uff09\u539f\u5b50\u4e0a\u7684\u51c6\u786e\u6027\uff0c\u4e0e\u5b9e\u9a8c\u7ed3\u679c\u975e\u5e38\u63a5\u8fd1\uff0c\u5e76\u4e14\u5728\u4e00\u7cfb\u5217\u5c0f\u5206\u5b50\u4e0a\uff0c\u5f97\u5230\u4e86\u4e0e\u73b0\u6709\u6700\u4f73\u7406\u8bba\u4f30\u8ba1\u76f8\u5f53\u7684\u9ad8\u7cbe\u5ea6\u80fd\u91cf\u548c\u632f\u8361\u5668\u5f3a\u5ea6\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\u793a\uff1a\u78b3\u4e8c\u805a\u4f53\u7684\u6fc0\u53d1\u6001\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u5728\u4e00\u79cd\u540d\u4e3a\u78b3\u4e8c\u805a\u4f53\u7684\u5c0f\u800c\u590d\u6742\u7684\u5206\u5b50\u4e0a\uff0c\u5b9e\u73b0\u4e86 4 meV \u7684\u5e73\u5747\u7edd\u5bf9\u8bef\u5dee (MAE)\uff0c\u8fd9\u6bd4\u4ee5\u524d\u7684\u9ec4\u91d1\u6807\u51c6\u8ba1\u7b97\u51c6\u786e\u5ea6\u9ad8\u51fa\u4e94\u500d\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\u793a\uff1a\u4e59\u70ef\u7684\u6fc0\u53d1\u6001\u548c\u5706\u9525\u4ea4\u53c9\u70b9\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u5728\u4e59\u70ef\u7684\u60c5\u51b5\u4e0b\uff0cNES-VMC \u6b63\u786e\u63cf\u8ff0\u4e86\u626d\u66f2\u5206\u5b50\u7684\u5706\u9525\u4ea4\u53c9\u70b9\uff0c\u5e76\u4e14\u4e0e\u9ad8\u7cbe\u5ea6\u591a\u53c2\u8003\u7ec4\u6001\u76f8\u4e92\u4f5c\u7528 (MR-CI) \u7ed3\u679c\u9ad8\u5ea6\u4e00\u81f4\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\u793a\uff1a\u8f83\u5927\u53cc\u6fc0\u53d1\u7cfb\u7edf\u7684\u6fc0\u53d1\u6001\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

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\u53c2\u8003\u5185\u5bb9\uff1a<\/p>\n

https:\/\/x.com\/pfau\/status\/1826681648597135464<\/em><\/p>\n

https:\/\/deepmind.google\/discover\/blog\/ferminet-quantum-physics-and-chemistry-from-first-principles\/<\/em><\/p>\n

https:\/\/www.imperial.ac.uk\/news\/255673\/ai-tackles-most-difficult-challenges-quantum\/<\/em><\/p>\n

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