{"id":37139,"date":"2025-01-23T17:00:12","date_gmt":"2025-01-23T09:00:12","guid":{"rendered":"https:\/\/17aitech.com\/?p=37139"},"modified":"2025-01-23T17:00:12","modified_gmt":"2025-01-23T09:00:12","slug":"llm%e5%ad%a6%e4%b9%a0%e5%8e%9f%e5%ad%90%e3%80%8c%e7%bb%93%e6%9e%84%e8%af%ad%e8%a8%80%e3%80%8d%ef%bc%8c%e7%94%9f%e6%88%90%e6%9c%aa%e7%9f%a5%e5%8c%96%e5%90%88%e7%89%a9%e7%9a%84%e6%99%b6%e4%bd%93","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=37139","title":{"rendered":"LLM\u5b66\u4e60\u539f\u5b50\u300c\u7ed3\u6784\u8bed\u8a00\u300d\uff0c\u751f\u6210\u672a\u77e5\u5316\u5408\u7269\u7684\u6676\u4f53\u7ed3\u6784\uff0c\u767bNature\u5b50\u520a"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-12-10-8\" target=\"_blank\">LLM\u5b66\u4e60\u539f\u5b50\u300c\u7ed3\u6784\u8bed\u8a00\u300d\uff0c\u751f\u6210\u672a\u77e5\u5316\u5408\u7269\u7684\u6676\u4f53\u7ed3\u6784\uff0c\u767bNature\u5b50\u520a<\/a><\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-ea16655d454c45d2c6390d7a641613a8.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-ea16655d454c45d2c6390d7a641613a8.png\"><\/a><\/p>\n<p>\u7f16\u8f91 | \u841d\u535c\u76ae<\/p>\n<p>\u751f\u6210\u5408\u7406\u7684\u6676\u4f53\u7ed3\u6784\u901a\u5e38\u662f\u9884\u6d4b\u6750\u6599\u5316\u5b66\u6210\u5206\u53ca\u5176\u6027\u8d28\u7684\u7b2c\u4e00\u6b65\uff0c\u4f46\u5f53\u524d\u5927\u591a\u6570\u9884\u6d4b\u65b9\u6cd5\u8ba1\u7b97\u6210\u672c\u9ad8\uff0c\u5236\u7ea6\u4e86\u521b\u65b0\u8fdb\u7a0b\u3002\u901a\u8fc7\u4f7f\u7528\u4f18\u8d28\u751f\u6210\u7684\u5019\u9009\u7ed3\u6784\u6765\u9884\u6d4b\u6676\u4f53\u7ed3\u6784\uff0c\u53ef\u4ee5\u7a81\u7834\u8fd9\u4e00\u74f6\u9888\u3002<\/p>\n<p>\u5728\u6700\u65b0\u7684\u7814\u7a76\u4e2d\uff0c\u82f1\u56fd\u96f7\u4e01\u5927\u5b66\uff08University of Reading\uff09\u7684\u7814\u7a76\u4eba\u5458\u4ecb\u7ecd\u4e86 CrystaLLM\uff0c\u8fd9\u662f\u4e00\u79cd\u57fa\u4e8e\u6676\u4f53\u5b66\u4fe1\u606f\u6587\u4ef6 (CIF) \u683c\u5f0f\u7684\u81ea\u56de\u5f52\u5927\u578b\u8bed\u8a00\u5efa\u6a21 (LLM) \u7684\u591a\u529f\u80fd\u6676\u4f53\u7ed3\u6784\u751f\u6210\u65b9\u6cd5\u3002<\/p>\n<p>CrystaLLM \u7ecf\u8fc7\u6570\u767e\u4e07\u4e2a CIF \u6587\u4ef6\u7684\u8bad\u7ec3\uff0c\u4e13\u6ce8\u4e8e\u901a\u8fc7\u6587\u672c\u5bf9\u6676\u4f53\u7ed3\u6784\u8fdb\u884c\u5efa\u6a21\uff0c\u5b83\u53ef\u4ee5\u4e3a\u8bad\u7ec3\u4e2d\u672a\u6d89\u53ca\u7684\u5404\u79cd\u65e0\u673a\u5316\u5408\u7269\u751f\u6210\u5408\u7406\u7684\u6676\u4f53\u7ed3\u6784\u3002<\/p>\n<p>\u8fd9\u79cd\u65b9\u6cd5\u6311\u6218\u4e86\u4f20\u7edf\u7684\u6676\u4f53\u8868\u793a\uff0c\u5e76\u5c55\u793a\u4e86 LLM \u5b66\u4e60\u6709\u6548\u6676\u4f53\u5316\u5b66\u6a21\u578b\u7684\u6f5c\u529b\uff0c\u8fd9\u5c06\u52a0\u901f\u6750\u6599\u79d1\u5b66\u7684\u53d1\u73b0\u548c\u521b\u65b0\u3002<\/p>\n<p>\u8be5\u7814\u7a76\u4ee5\u300c<em>Crystal structure generation with autoregressive large language modeling<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2024 \u5e74 12 \u6708 6 \u65e5\u53d1\u5e03\u5728\u300a<em>Nature Communications<\/em>\u300b\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-003dad476b5c46959633b67c7c631fc9.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-003dad476b5c46959633b67c7c631fc9.png\"><\/a><\/p>\n<p>\u5728\u6750\u6599\u79d1\u5b66\u7684\u8ba1\u7b97\u673a\u8f85\u52a9\u53d1\u73b0\u8fc7\u7a0b\u4e2d\uff0c\u6676\u4f53\u7ed3\u6784\u9884\u6d4b\uff08CSP\uff09\u65b9\u6cd5\u5e38\u7528\u4e8e\u63a2\u7d22\u5316\u5b66\u7cfb\u7edf\u4e2d\u7684\u65b0\u6750\u6599\u3002\u8fd9\u7c7b\u65b9\u6cd5\u65e8\u5728\u901a\u8fc7\u7279\u5b9a\u7684\u7269\u7406\u6761\u4ef6\u63a8\u5bfc\u51fa\u7ed9\u5b9a\u5316\u5b66\u6210\u5206\u7684\u57fa\u6001\u6676\u4f53\u7ed3\u6784\u3002<\/p>\n<p>CSP \u901a\u5e38\u4f9d\u8d56\u4e8e\u9ad8\u8ba1\u7b97\u5f00\u9500\u7684\u4ece\u5934\u8ba1\u7b97\u6280\u672f\uff0c\u5176\u4e2d\u901a\u8fc7\u751f\u6210\u5019\u9009\u7ed3\u6784\u6765\u4f18\u5316\u641c\u7d22\u8fc7\u7a0b\u3002\u968f\u7740\u673a\u5668\u5b66\u4e60\u548c\u6570\u636e\u79d1\u5b66\u6280\u672f\u7684\u8fdb\u6b65\uff0c\u751f\u6210\u6a21\u578b\uff0c\u5982\u81ea\u52a8\u7f16\u7801\u5668\u548c\u751f\u6210\u5bf9\u6297\u7f51\u7edc\uff0c\u5df2\u88ab\u5e94\u7528\u4e8e\u6676\u4f53\u7ed3\u6784\u7684\u751f\u6210\u3002<\/p>\n<p>\u867d\u7136\u5927\u8bed\u8a00\u6a21\u578b\uff08LLM\uff09\u5728\u81ea\u7136\u8bed\u8a00\u5904\u7406\u548c\u5316\u5b66\u6210\u5206\u751f\u6210\u4e2d\u53d6\u5f97\u4e86\u663e\u8457\u6210\u679c\uff0c\u4f46\u662f\u8bad\u7ec3 LLM \u6765\u751f\u6210\u6676\u4f53\u7ed3\u6784\u7684\u6587\u672c\u8868\u793a\u4ecd\u7136\u662f\u4e00\u4e2a\u76f8\u5bf9\u8f83\u65b0\u7684\u63a2\u7d22\u9886\u57df\u3002<\/p>\n<p><strong>CrystaLLM<\/strong><\/p>\n<p>\u96f7\u4e01\u5927\u5b66\u7684\u7814\u7a76\u56e2\u961f\u62a5\u544a\u4e86\u4e13\u95e8\u4e3a\u6676\u4f53\u751f\u6210\u800c\u8bbe\u8ba1\u7684 LLM \u2014\u2014 CrystaLLM \u3002\u8be5\u6a21\u578b\u4e13\u95e8\u9488\u5bf9\u65e0\u673a\u6676\u4f53\u7ed3\u6784\u7684\u6587\u672c\u8868\u793a\u8fdb\u884c\u8bad\u7ec3\uff0c\u7279\u522b\u662f\u6676\u4f53\u5b66\u4fe1\u606f\u6587\u4ef6 (CIF) \u683c\u5f0f\uff0c\u800c\u4e0d\u662f\u4ec5\u4ec5\u4f9d\u8d56\u4e8e\u81ea\u7136\u8bed\u8a00\u8bed\u6599\u5e93\u6216\u5316\u5b66\u6210\u5206\u3002<\/p>\n<p>Luis M. Antunes \u5728\u96f7\u4e01\u5927\u5b66\u653b\u8bfb\u535a\u58eb\u5b66\u4f4d\u671f\u95f4\u4e3b\u5bfc\u4e86\u8fd9\u9879\u7814\u7a76\uff0c\u4ed6\u8bf4\uff1a\u300c\u9884\u6d4b\u6676\u4f53\u7ed3\u6784\u5c31\u50cf\u89e3\u51b3\u4e00\u4e2a\u590d\u6742\u7684\u591a\u7ef4\u62fc\u56fe\uff0c\u800c\u62fc\u56fe\u788e\u7247\u662f\u9690\u85cf\u7684\u3002\u9884\u6d4b\u6676\u4f53\u7ed3\u6784\u9700\u8981\u5927\u91cf\u7684\u8ba1\u7b97\u80fd\u529b\u6765\u6d4b\u8bd5\u65e0\u6570\u79cd\u53ef\u80fd\u7684\u539f\u5b50\u6392\u5217\u3002\u300d<\/p>\n<p>\u8fd9\u79cd\u65b9\u6cd5\u57fa\u4e8e\u4e24\u4e2a\u731c\u60f3\uff1a<\/p>\n<p>\u9996\u5148\uff0c\u7b26\u53f7\u5e8f\u5217\uff08\u5373\u6807\u8bb0\uff09\u662f\u8bb8\u591a\u9884\u6d4b\u4efb\u52a1\uff08\u5305\u62ec\u6d89\u53ca\u5316\u5b66\u7ed3\u6784\u7684\u4efb\u52a1\uff09\u7684\u9002\u5f53\u8868\u793a\u65b9\u5f0f\u3002\u5176\u6b21\uff0cLLM \u4e0d\u4ec5\u5b66\u4e60\u6807\u8bb0\u7684\u6761\u4ef6\u6982\u7387\u5206\u5e03\uff0c\u8fd8\u53ef\u80fd\u901a\u8fc7\u81ea\u56de\u5f52\u9884\u8bad\u7ec3\u5b66\u4e60\u4e00\u4e2a\u6709\u6548\u7684\u4e16\u754c\u6a21\u578b\uff0c\u5373\u76ee\u6807\u73b0\u8c61\u7684\u56e0\u679c\u8fc7\u7a0b\u3002<\/p>\n<p>\u8fd1\u671f\u7684\u7814\u7a76\u8868\u660e\uff0c\u7ecf\u8fc7\u68cb\u76d8\u6e38\u620f\u8bad\u7ec3\u7684 LLM \u80fd\u591f\u8ffd\u8e2a\u68cb\u76d8\u72b6\u6001\u5e76\u8868\u793a\u9886\u57df\u7279\u5b9a\u7684\u62bd\u8c61\u6982\u5ff5\u3002\u7531\u6b64\u53ef\u63a8\u6d4b\uff0c\u7ecf\u8fc7\u8bad\u7ec3\u7684\u6a21\u578b\u4e5f\u8bb8\u80fd\u5b66\u4e60\u6676\u4f53\u7ed3\u6784\u4e2d\u9690\u542b\u7684\u5316\u5b66\u6027\u8d28\uff0c\u5e76\u501f\u9274\u539f\u5b50\u4e16\u754c\u7684\u6a21\u578b\u751f\u6210\u672a\u77e5\u7ed3\u6784\u3002<\/p>\n<p>CrystaLLM \u662f\u4e00\u4e2a\u57fa\u4e8e Transformer \u7684 CIF \u6587\u4ef6\u683c\u5f0f\u7684\u89e3\u7801\u5668\u4e13\u7528\u8bed\u8a00\u6a21\u578b\uff0c\u5728\u6570\u767e\u4e07\u4e2a CIF \u6587\u4ef6\u7684\u8bed\u6599\u5e93\u4e0a\u8fdb\u884c\u81ea\u56de\u5f52\u8bad\u7ec3\u3002\u8be5\u6a21\u578b\u4e0d\u662f\u5728\u4ece CIF \u6587\u4ef6\u5f97\u51fa\u7684\u7ed3\u6784\u8868\u793a\u4e0a\u8fdb\u884c\u8bad\u7ec3\uff0c\u800c\u662f\u76f4\u63a5\u5728 CIF \u6587\u4ef6\u7684\u6807\u51c6\u5316\u548c\u6807\u8bb0\u5316\u6587\u672c\u5185\u5bb9\u4e0a\u8fdb\u884c\u8bad\u7ec3\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-e5c8da0195b351d8b4b8244cbf8d790a.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-e5c8da0195b351d8b4b8244cbf8d790a.png\"><\/a><\/p>\n<p>\u56fe\u793a\uff1aCIF \u6587\u4ef6\u7684\u5927\u578b\u8bed\u8a00\u5efa\u6a21\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n<p>\u5728\u8bad\u7ec3\u671f\u95f4\uff0c\u6a21\u578b\u4f1a\u4ece CIF \u6587\u4ef6\u8bed\u6599\u5e93\u4e2d\u83b7\u53d6\u4e00\u7cfb\u5217\u6807\u8bb0\uff0c\u5e76\u8d1f\u8d23\u9884\u6d4b\u6bcf\u4e2a\u7ed9\u5b9a\u6807\u8bb0\u540e\u9762\u7684\u6807\u8bb0\u3002\u6a21\u578b\u8bad\u7ec3\u5b8c\u6210\u540e\uff0c\u4fbf\u53ef\u7528\u5b83\u6765\u751f\u6210\u65b0\u7684 CIF \u6587\u4ef6\uff0c\u6761\u4ef6\u662f\u67d0\u4e9b\u8d77\u59cb\u6807\u8bb0\u5e8f\u5217\u3002\u751f\u6210 CIF \u6587\u4ef6\u6d89\u53ca\u4ece\u6a21\u578b\u4e2d\u53cd\u590d\u91c7\u6837\u6807\u8bb0\uff0c\u5e76\u5bf9\u7d2f\u79ef\u7684\u751f\u6210\u5185\u5bb9\u8fdb\u884c\u8c03\u8282\uff0c\u76f4\u5230\u8fbe\u5230\u7ec8\u6b62\u6761\u4ef6\u3002<\/p>\n<p>\u7ecf\u6d4b\u8bd5\uff0cCrystaLLM \u6210\u529f\u751f\u6210\u4e86\u903c\u771f\u7684\u6676\u4f53\u7ed3\u6784\uff0c\u751a\u81f3\u5bf9\u4e8e\u4ee5\u524d\u4ece\u672a\u89c1\u8fc7\u7684\u6750\u6599\u4e5f\u662f\u5982\u6b64\u3002<\/p>\n<p>\u76ee\u524d\u7684\u6676\u4f53\u7ed3\u6784\u751f\u6210\u65b9\u6cd5\u901a\u5e38\u4f9d\u8d56\u9884\u5b9a\u4e49\u6a21\u677f\uff0c\u5728\u7a7a\u95f4\u7fa4\u7ea6\u675f\u4e0b\u901a\u8fc7\u7a0b\u5e8f\u5316\u6216\u673a\u5668\u5b66\u4e60\u8f85\u52a9\u7684\u539f\u5b50\u66ff\u6362\u548c\u6676\u80de\u8c03\u6574\u6765\u751f\u6210\u7ed3\u6784\uff0c\u5e76\u901a\u8fc7\u8c03\u6574\u66ff\u6362\u6982\u7387\u548c\u8303\u56f4\u6765\u63d0\u9ad8\u7ed3\u6784\u591a\u6837\u6027\u3002\u4e0e\u6b64\u4e0d\u540c\uff0cCrystaLLM \u901a\u8fc7\u81ea\u56de\u5f52\u8bad\u7ec3\u5438\u6536\u9690\u5f0f\u6a21\u677f\uff0c\u81ea\u52a8\u9009\u62e9\u9002\u5408\u7ed9\u5b9a\u7ec4\u5408\u7269\u7684\u6a21\u677f\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-9baa193a9c4692a2f96e679db4170e37.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-9baa193a9c4692a2f96e679db4170e37.png\"><\/a><\/p>\n<p>\u56fe\u793a\uff1a\u5404\u79cd\u65e0\u673a\u5316\u5408\u7269\u7684\u751f\u6210\u7ed3\u6784\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n<p>\u6b64\u5916\uff0c\u8be5\u6a21\u578b\u8fd8\u80fd\u81ea\u52a8\u8c03\u6574\u6676\u80de\u53c2\u6570\uff0c\u4ee5\u9002\u5e94\u6676\u80de\u4e2d\u7684\u539f\u5b50\uff0c\u5e76\u6839\u636e\u8bad\u7ec3\u8fc7\u7a0b\u4e2d\u672a\u663e\u5f0f\u9047\u5230\u7684\u6a21\u677f\u751f\u6210\u65b0\u7ed3\u6784\u3002\u4e0e\u6700\u8fd1\u62a5\u9053\u7684\u57fa\u4e8e\u6269\u6563\u7684\u6676\u4f53\u751f\u6210\u65b9\u6cd5\uff08\u5982 CDVAE \u548c DiffCSP\uff09\u76f8\u6bd4\uff0cCrystaLLM \u4e0d\u4ec5\u5728\u591a\u4e2a\u65b9\u9762\u4f18\u4e8e\u73b0\u6709\u57fa\u51c6\uff0c\u8fd8\u5728\u7075\u6d3b\u6027\uff08\u5982\u5bf9\u79f0\u6027\u8f93\u5165\uff09\u548c\u5fae\u8c03\u6f5c\u529b\u65b9\u9762\u5c55\u73b0\u51fa\u989d\u5916\u4f18\u52bf\u3002<\/p>\n<p>\u300cCrystaLLM \u901a\u8fc7\u7814\u7a76\u6570\u767e\u4e07\u79cd\u5df2\u77e5\u7684\u6676\u4f53\u7ed3\u6784\u6765\u7406\u89e3\u6a21\u5f0f\u5e76\u9884\u6d4b\u65b0\u7684\u6a21\u5f0f\uff0c\u4ece\u800c\u53d6\u5f97\u4e86\u7a81\u7834\uff0c\u5c31\u50cf\u4e00\u4e2a\u4e13\u4e1a\u7684\u89e3\u8c1c\u8005\uff0c\u4ed6\u80fd\u8bc6\u522b\u51fa\u83b7\u80dc\u7684\u6a21\u5f0f\uff0c\u800c\u4e0d\u662f\u5c1d\u8bd5\u6bcf\u4e00\u4e2a\u53ef\u80fd\u7684\u4e3e\u52a8\u3002\u300dAntunes \u8bf4\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/12\/frc-aaabef4004b74b6bbddfdd6dd91e818b.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" 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