{"id":36272,"date":"2025-01-08T14:00:10","date_gmt":"2025-01-08T06:00:10","guid":{"rendered":"https:\/\/17aitech.com\/?p=36272"},"modified":"2025-01-08T14:00:10","modified_gmt":"2025-01-08T06:00:10","slug":"%e6%88%90%e5%8a%9f%e7%8e%87%e6%8f%90%e5%8d%8715%ef%bc%8c%e6%b5%99%e5%a4%a7%e3%80%81%e7%a2%b3%e7%a1%85%e6%99%ba%e6%85%a7%e7%94%a8llm%e8%bf%9b%e8%a1%8c%e5%a4%9a%e5%b1%9e%e6%80%a7%e5%88%86%e5%ad%90","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=36272","title":{"rendered":"\u6210\u529f\u7387\u63d0\u534715%\uff0c\u6d59\u5927\u3001\u78b3\u7845\u667a\u6167\u7528LLM\u8fdb\u884c\u591a\u5c5e\u6027\u5206\u5b50\u4f18\u5316\uff0c\u767bNature\u5b50\u520a"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-10-23-3\" target=\"_blank\">\u6210\u529f\u7387\u63d0\u534715%\uff0c\u6d59\u5927\u3001\u78b3\u7845\u667a\u6167\u7528LLM\u8fdb\u884c\u591a\u5c5e\u6027\u5206\u5b50\u4f18\u5316\uff0c\u767bNature\u5b50\u520a<\/a><\/p>\n<section><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-1ecdb9c27bd080198e36c5f5750c4b74.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-1ecdb9c27bd080198e36c5f5750c4b74.png\"><\/a><\/section>\n<p>\u7f16\u8f91 | \u841d\u535c\u76ae<\/p>\n<p>\u4f18\u5316\u5019\u9009\u5206\u5b50\u7684\u7269\u7406\u5316\u5b66\u548c\u529f\u80fd\u7279\u6027\u4e00\u76f4\u662f\u836f\u7269\u548c\u6750\u6599\u8bbe\u8ba1\u4e2d\u7684\u4e00\u9879\u5173\u952e\u4efb\u52a1\u3002<\/p>\n<p>\u867d\u7136<mark data-id=\"2d28aa9c-942d-471d-bd96-8bfefb7144e0\" data-type=\"concepts\">\u4eba\u5de5\u667a\u80fd<\/mark>\u5f88\u9002\u5408\u5904\u7406\u5e73\u8861\u591a\u4e2a\uff08\u53ef\u80fd\u76f8\u4e92\u51b2\u7a81\u7684\uff09\u4f18\u5316\u76ee\u6807\u7684\u4efb\u52a1\uff0c\u4f46\u662f\u4f8b\u5982\u591a\u5c5e\u6027\u6807\u8bb0\u8bad\u7ec3\u6570\u636e\u7684\u7a00\u758f\u6027\u7b49\u6280\u672f\u6311\u6218\uff0c\u957f\u671f\u4ee5\u6765\u963b\u788d\u4e86\u89e3\u51b3\u65b9\u6848\u7684\u5f00\u53d1\u3002<\/p>\n<p>\u5728\u6700\u65b0\u7684\u7814\u7a76\u4e2d\uff0c\u6d59\u6c5f\u5927\u5b66\u4faf\u5ef7\u519b\u56e2\u961f\u3001\u4e2d\u5357\u5927\u5b66\u66f9\u4e1c\u5347\u56e2\u961f\u4ee5\u53ca\u78b3\u7845\u667a\u6167\u56e2\u961f\u8054\u5408\u5f00\u53d1\u4e86\u4e00\u79cd\u5206\u5b50\u4f18\u5316\u5de5\u5177 Prompt-MolOpt\u3002<\/p>\n<p>\u5b83\u5229\u7528\u5927\u578b<mark data-id=\"bf35ef94-d956-4033-a533-0c0828308c36\" data-type=\"tech_tasks\">\u8bed\u8a00\u6a21\u578b<\/mark>\u4e2d\u4f7f\u7528\u7684\u57fa\u4e8e Prompt \u7684\u5d4c\u5165\u6765\u63d0\u9ad8 Transformer \u4f18\u5316\u5206\u5b50\u8fdb\u884c\u7279\u5b9a\u5c5e\u6027\u8c03\u6574\u7684\u80fd\u529b\u3002<\/p>\n<p>Prompt-MolOpt \u64c5\u957f\u5904\u7406\u6709\u9650\u7684\u591a\u5c5e\u6027\u6570\u636e\uff08\u5373\u4f7f\u5728\u96f6\u6837\u672c\u8bbe\u7f6e\u4e0b\uff09\uff0c\u56e0\u4e3a\u5b83\u53ef\u4ee5\u6709\u6548\u5730\u6982\u62ec\u4ece\u5355\u5c5e\u6027\u6570\u636e\u96c6\u4e2d\u5b66\u4e60\u5230\u7684\u56e0\u679c\u5173\u7cfb\u3002<\/p>\n<p>\u5728\u4e0e JTNN\u3001hierG2G \u548c Modof \u7b49\u6210\u719f\u6a21\u578b\u7684\u6bd4\u8f83\u8bc4\u4f30\u4e2d\uff0c\u4e0e\u9886\u5148\u7684 Modof \u6a21\u578b\u76f8\u6bd4\uff0cPrompt-MolOpt \u7684\u591a\u5c5e\u6027\u4f18\u5316\u6210\u529f\u7387\u76f8\u5bf9\u63d0\u9ad8\u4e86 15% \u4ee5\u4e0a\u3002<\/p>\n<p>\u6b64\u5916\uff0cPrompt-MolOpt \u7684\u4e00\u4e2a\u53d8\u4f53\uff0c\u5373 Prompt-MolOptP\uff0c\u53ef\u4ee5\u5728\u7ed3\u6784\u53d8\u6362\u4e0b\u4fdd\u7559\u836f\u6548\u56e2\u6216\u4efb\u4f55\u7528\u6237\u6307\u5b9a\u7684\u7247\u6bb5\uff0c\u8fdb\u4e00\u6b65\u62d3\u5bbd\u5176\u5e94\u7528\u8303\u56f4\u3002<\/p>\n<p>\u901a\u8fc7\u6784\u5efa\u5b9a\u5236\u7684\u4f18\u5316\u6570\u636e\u96c6\uff0cPrompt-MolOpt \u5c06\u5206\u5b50\u4f18\u5316\u5f15\u5bfc\u81f3\u4e0e\u9886\u57df\u76f8\u5173\u7684\u5316\u5b66\u7a7a\u95f4\uff0c\u4ece\u800c\u63d0\u9ad8\u4f18\u5316\u5206\u5b50\u7684\u8d28\u91cf\u3002<\/p>\n<p>\u8be5\u7814\u7a76\u4ee5\u300c<em>Leveraging language model for advanced multiproperty molecular optimization via prompt engineering<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2024 \u5e74 10 \u6708 21 \u65e5\u53d1\u5e03\u5728\u300a<em>Nature Machine Intelligence\u300b<\/em>\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-c0e54139063dff9de1990802a7850dda.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-c0e54139063dff9de1990802a7850dda.png\"><\/a><\/p>\n<p>\u5728\u6750\u6599\u548c\u5206\u5b50\u8bbe\u8ba1\u9886\u57df\uff0c\u76ee\u6807\u4ece\u6765\u90fd\u4e0d\u662f\u7b80\u5355\u7684\uff0c\u4e5f\u4ece\u6765\u90fd\u4e0d\u662f\u5355\u4e00\u7684\u3002\u8bbe\u8ba1\u4efb\u52a1\u901a\u5e38\u5fc5\u987b\u6ee1\u8db3\u8bb8\u591a\uff08\u6709\u65f6\u751a\u81f3\u53ef\u80fd\u76f8\u4e92\u51b2\u7a81\u7684\uff09\u7ea6\u675f\uff0c\u4f8b\u5982\u8981\u6c42\u5019\u9009\u836f\u7269\u5177\u6709\u9ad8\u6548\u529b\u548c\u7279\u5f02\u6027\u3002<\/p>\n<p>\u7136\u800c\uff0c\u7814\u7a76\u4eba\u5458\u901a\u5e38\u4f1a\u7b80\u5316\u95ee\u9898\uff0c\u5e76\u5728\u6f2b\u957f\u7684\u8bbe\u8ba1\u8fc7\u7a0b\u7684\u521d\u59cb\u9636\u6bb5\u4e13\u6ce8\u4e8e\u53d1\u73b0\u6ee1\u8db3\u4e00\u4e9b\u4e3b\u8981\u5148\u51b3\u6761\u4ef6\u7684\u5206\u5b50\u3002\u4f8b\u5982\uff0c\u5728\u836f\u7269\u8bbe\u8ba1\u4e2d\uff0c\u9996\u5148\u901a\u8fc7\u7b5b\u9009\u786e\u5b9a\u7684\u547d\u4e2d\u5316\u5408\u7269\u5fc5\u987b\u5bf9\u7279\u5b9a\u7684\u5206\u5b50\u9776\u6807\u8868\u73b0\u51fa\u5f3a\u6d3b\u6027\u3002<\/p>\n<p>\u5728\u5173\u952e\u7684\u836f\u7269\u5f62\u6210\u7279\u6027\uff08\u5982\u529f\u6548\u3001\u5b89\u5168\u6027\u548c\u836f\u4ee3\u52a8\u529b\u5b66\uff09\u4e4b\u95f4\u5b9e\u73b0\u5e73\u8861\u662f\u4e00\u9879\u5177\u6709\u6311\u6218\u6027\u7684<mark data-id=\"cf8932be-519a-4fd9-84f9-c6ffa997a554\" data-type=\"tech_methods\">\u591a\u76ee\u6807\u4f18\u5316<\/mark>\u3002\u5f53\u524d\u7684\u5206\u5b50\u4f18\u5316\u65b9\u6cd5\u4e3b\u8981\u9488\u5bf9\u5355\u76ee\u6807\u4f18\u5316\u3002<\/p>\n<p><strong>LLM \u7ed3\u5408 Prompt \u6765\u7075\u6d3b\u5e94\u5bf9<\/strong><\/p>\n<p>\u5927\u578b<mark data-id=\"bf35ef94-d956-4033-a533-0c0828308c36\" data-type=\"tech_tasks\">\u8bed\u8a00\u6a21\u578b<\/mark> (LLM)\uff08\u4f8b\u5982 GPT-3\uff09\u6700\u8fd1\u5df2\u6210\u4e3a\u8ba1\u7b97\u9886\u57df\u7684\u5173\u952e\u5b9e\u4f53\uff0c\u5e76\u5728\u591a\u5b66\u79d1\u9886\u57df\u83b7\u5f97\u4e86\u5e7f\u6cdb\u5173\u6ce8\u3002<\/p>\n<p>\u8fd9\u4e9b LLM \u7684\u4e00\u4e2a\u663e\u8457\u7279\u70b9\u662f\u5b83\u4eec\u5584\u4e8e\u5229\u7528 Prompt\uff0c\u8fd9\u4f7f\u5b83\u4eec\u5177\u6709\u65e0\u4e0e\u4f26\u6bd4\u7684\u96f6\u6b21\u548c\u5c11\u6b21\u5b66\u4e60\u80fd\u529b\uff0c\u4ee5\u53ca\u5728\u4e00\u7cfb\u5217\u4efb\u52a1\u4e2d\u72ec\u7279\u7684\u591a\u529f\u80fd\u6027\u3002<\/p>\n<p>\u5728\u5206\u5b50\u4f18\u5316\u4e2d\uff0c\u57fa\u4e8e Prompt \u7684\u6280\u672f\u7684\u5e94\u7528\u53ef\u4ee5\u6709\u6548\u5730\u5b9a\u5236\u6a21\u578b\u4ee5\u89e3\u51b3\u590d\u6742\u7684\u4f18\u5316\u76ee\u6807\uff0c\u4ece\u800c\u514b\u670d\u4f20\u7edf\u7684\u591a\u76ee\u6807\u969c\u788d\u3002<\/p>\n<p>\u8fd9\u79cd\u7075\u6d3b\u7684\u65b9\u6cd5\u6709\u52a9\u4e8e\u63cf\u7ed8\u590d\u6742\u7684<mark data-id=\"a3ee878c-7013-408b-8e6b-7b1038057f8f\" data-type=\"concepts\">\u76ee\u6807\u51fd\u6570<\/mark>\uff0c\u4ece\u800c\u907f\u514d\u4e86<mark data-id=\"cf8932be-519a-4fd9-84f9-c6ffa997a554\" data-type=\"tech_methods\">\u591a\u76ee\u6807\u4f18\u5316<\/mark>\u4e2d\u957f\u671f\u5b58\u5728\u7684\u9700\u8981\u660e\u786e\u6784\u5efa\u591a<mark data-id=\"a3ee878c-7013-408b-8e6b-7b1038057f8f\" data-type=\"concepts\">\u76ee\u6807\u51fd\u6570<\/mark>\u7684\u74f6\u9888\u3002<\/p>\n<p>\u8fd9\u79cd\u7075\u6d3b\u6027\u5728\u836f\u7269\u7814\u53d1\u9886\u57df\u5c24\u4e3a\u91cd\u8981\uff0c\u56e0\u4e3a\u836f\u7269\u7814\u53d1\u9886\u57df\u7ecf\u5e38\u53d7\u5230\u6570\u636e\u7a00\u7f3a\u7684\u963b\u788d\u3002<\/p>\n<p><strong>Prompt-MolOpt<\/strong><\/p>\n<p>\u6d59\u6c5f\u5927\u5b66\u3001\u4e2d\u5357\u5927\u5b66\u3001\u78b3\u7845\u667a\u6167\u7684\u7814\u7a76\u4eba\u5458\u8ba4\u4e3a\uff0c\u901a\u8fc7\u4f7f\u7528\u5177\u6709\u7279\u5b9a\u4e8e\u5c5e\u6027\u7684 token \u5d4c\u5165\u7684 Prompt\uff0c\u53ef\u4ee5\u5145\u5206\u5229\u7528\u73b0\u6709\u6570\u636e\uff08\u65e0\u8bba\u591a\u4e48\u7a00\u758f\uff09\u6765\u5b9e\u73b0\u96f6\u6b21\u548c\u5c11\u91cf\u5b66\u4e60\u80fd\u529b\uff0c\u4ece\u800c\u7f13\u89e3\u56e0\u6570\u636e\u7a00\u7f3a\u800c\u5f15\u8d77\u7684\u95ee\u9898\u3002<\/p>\n<p>\u8be5\u56e2\u961f\u901a\u8fc7\u5f15\u5165\u57fa\u4e8e\u591a\u529f\u80fd Transformer \u67b6\u6784\u7684 Prompt \u9a71\u52a8\u5206\u5b50\u4f18\u5316\u65b9\u6848 Prompt-MolOpt \u6765\u652f\u6301\u4ed6\u4eec\u7684\u89c2\u70b9\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-37e510d931840dba4cf7a45084e6f954.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-37e510d931840dba4cf7a45084e6f954.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1aPrompt-MolOpt \u7684\u6574\u4f53\u5de5\u4f5c\u6d41\u7a0b\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u503c\u5f97\u6ce8\u610f\u7684\u662f\uff0c\u5b50\u7ed3\u6784\u63a9\u7801\u89e3\u91ca (SME) \u65b9\u6cd5\u63d0\u4f9b\u4e86\u7c7b\u4f3c\u4e8e MMPA \u7684\u5355\u5c5e\u6027\u4f18\u5316\u65b9\u6cd5\u3002\u901a\u8fc7\u4f7f\u7528\u5b83\uff0c\u7814\u7a76\u4eba\u5458\u53ef\u4ee5\u4e3a\u4efb\u4f55\u53ef\u4ee5\u6784\u5efa\u9884\u6d4b\u6a21\u578b\u7684\u5c5e\u6027\u751f\u6210\u9886\u57df\u76f8\u5173\u7684\u5206\u5b50\u4f18\u5316\u8bad\u7ec3\u6570\u636e\u96c6\uff0c\u4ece\u800c\u4f5c\u4e3a Prompt-MolOpt \u7684\u8bad\u7ec3\u57fa\u7840\u3002<\/p>\n<p>\u8be5\u56e2\u961f\u6700\u521d\u4f7f\u7528\u591a\u56fe\u6ce8\u610f<mark data-id=\"72b0bcc0-d8f9-4edd-919f-fa7c2560388c\" data-type=\"tech_methods\">\u795e\u7ecf\u7f51\u7edc<\/mark>\uff08MGA\uff09\u6784\u5efa\u4e00\u4e2a\u591a\u4efb\u52a1\u5c5e\u6027\u9884\u6d4b\u6a21\u578b\uff0c\u8be5\u6a21\u578b\u80fd\u591f\u751f\u6210\u7279\u5b9a\u4e8e\u5c5e\u6027\u7684\u539f\u5b50\u8282\u70b9\u5d4c\u5165\u3002\u5728\u5206\u5b50\u7ed3\u6784\u4f18\u5316\u8fc7\u7a0b\u4e2d\uff0c\u901a\u8fc7\u5411\u539f\u5b50\u6807\u8bb0\u6dfb\u52a0\u7279\u5b9a\u5c5e\u6027\u7684\u5d4c\u5165\uff0c\u5f15\u5165 Prompt \u6765\u5f15\u5bfc\u4f18\u5316\u671d\u7740\u6307\u5b9a\u5c5e\u6027\u7684\u65b9\u5411\u53d1\u5c55\u3002<\/p>\n<p>\u6d4b\u8bd5\u7ed3\u679c\u8868\u660e\uff0c\u8be5\u65b9\u6cd5\u5728\u591a\u5c5e\u6027\u4f18\u5316\u65b9\u9762\u7684\u8868\u73b0\u8fdc\u8fdc\u4f18\u4e8e\u73b0\u6709\u65b9\u6cd5\u3002\u6b64\u5916\uff0c\u8be5\u6a21\u578b\u5c55\u793a\u4e86\u5c11\u6837\u672c\u5b66\u4e60\u548c<mark data-id=\"d3a2c2a7-0181-4bfe-ac33-540f12116dbf\" data-type=\"tech_methods\">\u96f6\u6837\u672c\u5b66\u4e60<\/mark>\u7684\u6f5c\u529b\uff0c\u4e0e\u5206\u5b50\u4f18\u5316\u4e2d\u7684\u5b9e\u9645\u5e94\u7528\u573a\u666f\u975e\u5e38\u543b\u5408\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-488dd4e0f2fe0408d2e03c59f84bc3d3.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-488dd4e0f2fe0408d2e03c59f84bc3d3.png\"><\/a><\/p>\n<p>\u56fe\u793a\uff1a\u5206\u5b50\u4f18\u5316\u6570\u636e\u96c6\u7684\u6784\u5efa\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n<p>\u8fd9\u79cd\u521b\u65b0\u65b9\u6cd5\u53ef\u4ee5\u7cbe\u786e\u6307\u5b9a\u9700\u8981\u4fdd\u5b58\u7684\u5206\u5b50\u7ed3\u6784\uff0c\u540c\u65f6\u5de7\u5999\u5730\u4f18\u5316\u5269\u4f59\u7684\u7ed3\u6784\uff0c\u4ea7\u751f\u7b26\u5408\u6240\u9700\u7279\u6027\u7684\u5206\u5b50\u3002\u901a\u8fc7\u836f\u6548\u56e2\u6ce8\u91ca\u548c 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src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-af93b9abb658ad34133df39a842e3088.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1aPrompt-MolOpt<sup>p\u00a0<\/sup>\u5206\u5b50\u4f18\u5316\u6846\u67b6\u6982\u8ff0\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u73b0\u5b9e\u4e16\u754c\u7684\u4f18\u5316\u6848\u4f8b\uff08\u4f8b\u5982\u6d89\u53ca\u8840\u8111\u5c4f\u969c\u901a\u900f\u6027\u4f18\u5316\u7684\u6d4b\u8bd5\uff09\u8bc1\u5b9e\u4e86 Prompt-MolOpt<sup>p<\/sup> \u7684\u6709\u6548\u6027\uff0c\u63ed\u793a\u4e86\u5176\u5728\u5206\u5b50\u7ed3\u6784\u4f18\u5316\u4e2d\u7684\u5de8\u5927\u6f5c\u529b\uff0c\u5e76\u4e3a\u591a\u76ee\u6807\u7ed3\u6784\u4f18\u5316\u63d0\u4f9b\u4e86\u4e00\u6761\u6709\u6f5c\u529b\u7684\u9014\u5f84\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-cec57194c571a3cf1f0685175493618e.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-cec57194c571a3cf1f0685175493618e.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1aPrompt-MolOpt<sup>p<\/sup> \u73b0\u5b9e\u4e16\u754c\u7684\u591a\u5c5e\u6027\u548c\u591a\u7ad9\u70b9 BBBP \u4f18\u5316\u6848\u4f8b\u7814\u7a76\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u6b64\u5916\uff0cPrompt-MolOpt \u7684\u7efc\u5408\u5de5\u4f5c\u6d41\u7a0b\u9002\u7528\u4e8e\u5404\u4e2a\u9886\u57df\u7684\u7c7b\u4f3c\u5206\u5b50\u4f18\u5316\u4efb\u52a1\uff0c\u4e0d\u4ec5\u9650\u4e8e<mark data-id=\"f0592cde-aa36-49b1-b02a-8ceb6e5c1da0\" data-type=\"tech_tasks\">\u836f\u7269\u53d1\u73b0<\/mark>\uff0c\u4f7f\u5176\u6210\u4e3a\u5206\u5b50\u4f18\u5316\u7684\u6709\u6548\u5de5\u5177\u3002<\/p>\n<p><strong>\u6539\u8fdb\u7a7a\u95f4<\/strong><\/p>\n<p>\u5c3d\u7ba1\u53d6\u5f97\u4e86\u8fd9\u4e9b\u8fdb\u6b65\uff0cPrompt-MolOpt 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\u548c\u529f\u80fd\u57fa\u56e2\u7684\u7834\u574f\uff0c\u800c\u4e0d\u5408\u5e76\u5176\u4ed6\u5b50\u7ed3\u6784\uff0c\u5982\u751f\u7269\u7535\u5b50\u7b49\u6392\u4f53\u3002\u5728\u6570\u636e\u96c6\u6784\u5efa\u4e2d\u6269\u5c55\u66f4\u591a\u7684\u5b50\u7ed3\u6784\u5c06\u8fdb\u4e00\u6b65\u589e\u5f3a\u6a21\u578b\u7684\u6cdb\u5316\u80fd\u529b\u3002<\/p>\n<p>\u540c\u65f6\uff0c\u7814\u7a76\u4eba\u5458\u5f3a\u8c03\u8fd9\u4e09\u4e2a\u6311\u6218\u66f4\u50cf\u662f\u6709\u5f85\u5b9e\u65bd\u7684\u5de5\u7a0b\u4efb\u52a1\uff0c\u800c\u4e0d\u662f\u6839\u672c\u6027\u7684\u969c\u788d\u3002<\/p>\n<p><strong>\u7ed3\u8bed<\/strong><\/p>\n<p>\u603b\u4e4b\uff0cPrompt-MolOpt \u5728\u591a\u5c5e\u6027\u4efb\u52a1\u4f18\u5316\u65b9\u9762\u8868\u73b0\u51fa\u4e86\u5de8\u5927\u7684\u6f5c\u529b\uff0c\u6709\u671b\u6210\u4e3a\u5148\u8fdb\u5206\u5b50\u8bbe\u8ba1\u7684\u5f3a\u5927\u5de5\u5177\u3002\u91cd\u8981\u7684\u662f\uff0c\u9664\u4e86\u836f\u7269\u5206\u5b50\uff0c\u8fd9\u4e2a\u6d41\u7a0b\u5f88\u5bb9\u6613\u9002\u5e94\u5176\u4ed6\u5206\u5b50\u4f18\u5316\u5de5\u4f5c\u3002<\/p>\n<p>\u8bba\u6587\u94fe\u63a5\uff1a<em>https:\/\/www.nature.com\/articles\/s42256-024-00916-5<\/em><\/p>\n<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-10-23-3\" target=\"_blank\">\u6210\u529f\u7387\u63d0\u534715%\uff0c\u6d59\u5927\u3001\u78b3\u7845\u667a\u6167\u7528LLM\u8fdb\u884c\u591a\u5c5e\u6027\u5206\u5b50\u4f18\u5316\uff0c\u767bNature\u5b50\u520a<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u6210\u529f\u7387\u63d0\u534715%\uff0c\u6d59\u5927 [&hellip;]<\/p>\n","protected":false},"author":3,"featured_media":0,"comment_status":"open","ping_status":"","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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