{"id":34874,"date":"2024-12-14T15:58:06","date_gmt":"2024-12-14T07:58:06","guid":{"rendered":"https:\/\/17aitech.com\/?p=34874"},"modified":"2024-12-14T15:58:06","modified_gmt":"2024-12-14T07:58:06","slug":"%e3%80%8c%e4%b8%a4%e5%85%a8%e5%85%b6%e7%be%8e%e3%80%8d%ef%bc%8c%e4%bb%8e%e5%a4%b4%e8%ae%be%e8%ae%a1%e5%88%86%e5%ad%90%ef%bc%8c%e6%b7%b1%e5%ba%a6%e5%ad%a6%e4%b9%a0%e6%9e%b6%e6%9e%84s4%e7%94%a8%e4%ba%8e","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=34874","title":{"rendered":"\u300c\u4e24\u5168\u5176\u7f8e\u300d\uff0c\u4ece\u5934\u8bbe\u8ba1\u5206\u5b50\uff0c\u6df1\u5ea6\u5b66\u4e60\u67b6\u6784S4\u7528\u4e8e\u5316\u5b66\u8bed\u8a00\u5efa\u6a21"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-08-02-6\" target=\"_blank\">\u300c\u4e24\u5168\u5176\u7f8e\u300d\uff0c\u4ece\u5934\u8bbe\u8ba1\u5206\u5b50\uff0c\u6df1\u5ea6\u5b66\u4e60\u67b6\u6784S4\u7528\u4e8e\u5316\u5b66\u8bed\u8a00\u5efa\u6a21<\/a><\/p>\n<section><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-ca607ade8817127d02f6a07cdb7ae112.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-ca607ade8817127d02f6a07cdb7ae112.png\"><\/a><\/section>\n<section>\u7f16\u8f91 |\u00a0KX<\/section>\n<p>\u751f\u6210\u5f0f<mark data-type=\"tech_methods\" data-id=\"01946acc-d031-4c0e-909c-f062643b7273\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u6b63\u5728\u91cd\u5851\u836f\u7269\u8bbe\u8ba1\u3002\u5316\u5b66<mark data-type=\"tech_tasks\" data-id=\"fee178e8-ee20-42fc-8f8f-1d41c1f34e8f\">\u8bed\u8a00\u6a21\u578b<\/mark> (CLM) \u4ee5\u5206\u5b50\u4e32\u7684\u5f62\u5f0f\u751f\u6210\u5206\u5b50\uff0c\u5bf9\u8fd9\u4e00\u8fc7\u7a0b\u5c24\u4e3a\u91cd\u8981\u3002<\/p>\n<p>\u8fd1\u65e5\uff0c\u6765\u81ea\u8377\u5170\u57c3\u56e0\u970d\u82ac\u7406\u5de5\u5927\u5b66\uff08Eindhoven University of Technology\uff09\u7684\u7814\u7a76\u4eba\u5458\u5c06\u4e00\u79cd\u6700\u65b0\u7684<mark data-type=\"tech_methods\" data-id=\"01946acc-d031-4c0e-909c-f062643b7273\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u67b6\u6784\uff08S4\uff09\u5f15\u5165\u5230\u4ece\u5934\u836f\u7269\u8bbe\u8ba1\u4e2d\u3002<\/p>\n<p>\u7ed3\u6784\u5316\u72b6\u6001\u7a7a\u95f4\u5e8f\u5217\uff08Structured State Space Sequence\uff0cS4\uff09\u6a21\u578b\u5728\u5b66\u4e60\u5e8f\u5217\u7684\u5168\u5c40\u5c5e\u6027\u65b9\u9762\u8868\u73b0\u5353\u8d8a\uff0c\u90a3\u4e48 S4 \u80fd\u5426\u63a8\u8fdb\u4ece\u5934\u8bbe\u8ba1\u7684\u5316\u5b66\u8bed\u8a00\u5efa\u6a21\uff1f<\/p>\n<p>\u4e3a\u4e86\u7ed9\u51fa\u7b54\u6848\uff0c\u7814\u7a76\u4eba\u5458\u7cfb\u7edf\u5730\u5728\u4e00\u7cfb\u5217<mark data-type=\"tech_tasks\" data-id=\"f0592cde-aa36-49b1-b02a-8ceb6e5c1da0\">\u836f\u7269\u53d1\u73b0<\/mark>\u4efb\u52a1\u4e0a\u5bf9 S4 \u4e0e\u6700\u5148\u8fdb\u7684 CLM \u8fdb\u884c\u4e86<mark data-type=\"concepts\" data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\">\u57fa\u51c6<\/mark>\u6d4b\u8bd5\uff0c\u4f8b\u5982\u751f\u7269\u6d3b\u6027\u5316\u5408\u7269\u7684\u9274\u5b9a\u4ee5\u53ca\u7c7b\u836f\u7269\u5206\u5b50\u548c\u5929\u7136\u4ea7\u7269\u7684\u8bbe\u8ba1\u3002S4 \u5728\u5b66\u4e60\u590d\u6742\u5206\u5b50\u7279\u6027\u7684\u540c\u65f6\uff0c\u8fd8\u5177\u6709\u63a2\u7d22\u591a\u79cd\u652f\u67b6\u7684\u4f18\u8d8a\u80fd\u529b\u3002<\/p>\n<p>\u6700\u540e\uff0c\u5f53\u524d\u77bb\u6027\u5730\u5e94\u7528\u4e8e\u6fc0\u9176\u6291\u5236\u65f6\uff0cS4 \u8bbe\u8ba1\u7684 10 \u4e2a\u5206\u5b50\u4e2d\u6709 8 \u4e2a\u88ab\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u9884\u6d4b\u4e3a\u9ad8\u6d3b\u6027\u3002<\/p>\n<p>\u603b\u800c\u8a00\u4e4b\uff0cS4 \u5728\u5316\u5b66\u8bed\u8a00\u5efa\u6a21\u4e2d\u6781\u5177\u6f5c\u529b\uff0c\u5c24\u5176\u662f\u5728\u6355\u6349\u751f\u7269\u6d3b\u6027\u548c\u590d\u6742\u5206\u5b50\u6027\u8d28\u65b9\u9762\u3002\u8fd9\u662f\u9996\u6b21\u5c06\u72b6\u6001\u7a7a\u95f4\u6a21\u578b\u5e94\u7528\u4e8e\u5206\u5b50\u4efb\u52a1\u3002<\/p>\n<p>\u76f8\u5173\u7814\u7a76\u4ee5\u300c<em>Chemical language modeling with structured state space sequence models<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 7 \u6708 22 \u65e5\u53d1\u5e03\u5728\u300a<em>Nature Communications<\/em>\u300b\u4e0a\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-069897f0d2c6cef8b1bc3f5490c66ca1.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-069897f0d2c6cef8b1bc3f5490c66ca1.png\"><\/a><\/p>\n<section>\u8bba\u6587\u94fe\u63a5\uff1a<em>https:\/\/www.nature.com\/articles\/s41467-024-50469-9<\/em><\/section>\n<p>\u4ece\u5934\u5f00\u59cb\u8bbe\u8ba1\u5177\u6709\u6240\u9700\u7279\u6027\u7684\u5206\u5b50\u662f\u4e00\u4e2a\u300c\u5927\u6d77\u635e\u9488\u300d\u7684\u95ee\u9898\u3002\u5316\u5b66\u5b87\u5b99\u5305\u542b\u591a\u8fbe 10^60 \u4e2a\u5c0f\u5206\u5b50\uff0c\u5728\u76f8\u5f53\u5927\u7684\u7a0b\u5ea6\u4e0a\u4ecd\u5904\u4e8e\u672a\u77e5\u72b6\u6001\u3002<\/p>\n<p>\u751f\u6210\u5f0f<mark data-type=\"tech_methods\" data-id=\"01946acc-d031-4c0e-909c-f062643b7273\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u65e0\u9700\u624b\u5de5\u8bbe\u8ba1\u89c4\u5219\u5373\u53ef\u751f\u4ea7\u6240\u9700\u7684\u5206\u5b50\uff0c\u4ece\u800c\u4ee5\u7701\u65f6\u3001\u4f4e\u6210\u672c\u7684\u65b9\u5f0f\u63a2\u7d22\u5316\u5b66\u5b87\u5b99\u3002\u7279\u522b\u662f\uff0cCLM \u5df2\u7ecf\u4ea7\u751f\u4e86\u7ecf\u8fc7\u5b9e\u9a8c\u9a8c\u8bc1\u7684\u751f\u7269\u6d3b\u6027\u8bbe\u8ba1\uff0c\u5e76\u4f5c\u4e3a\u5f3a\u5927\u7684\u5206\u5b50\u53d1\u751f\u5668\u8131\u9896\u800c\u51fa\u3002<\/p>\n<p>CLM \u91c7\u7528\u4e3a\u5e8f\u5217\u5904\u7406\u5f00\u53d1\u7684\u7b97\u6cd5\u6765\u5b66\u4e60\u300c\u5316\u5b66\u8bed\u8a00\u300d\uff0c\u5373\u5982\u4f55\u751f\u6210\u5316\u5b66\u6709\u6548\uff08\u8bed\u6cd5\uff09\u5e76\u5177\u6709\u6240\u9700\u7279\u6027\uff08\u8bed\u4e49\uff09\u7684\u5206\u5b50\u3002\u8fd9\u662f\u901a\u8fc7\u5c06\u5206\u5b50\u7ed3\u6784\u8868\u793a\u4e3a\u5b57\u7b26\u4e32\u7b26\u53f7\u6765\u5b9e\u73b0\u7684\uff0c\u4f8b\u5982\u7b80\u5316\u5206\u5b50\u8f93\u5165\u884c\u8f93\u5165\u7cfb\u7edf (SMILES) \u7b49\u3002\u7136\u540e\uff0c\u8fd9\u4e9b\u5206\u5b50\u5b57\u7b26\u4e32\u7528\u4e8e\u6a21\u578b\u8bad\u7ec3\uff0c\u5e76\u968f\u540e\u4ee5\u6587\u672c\u5f62\u5f0f\u751f\u6210\u5206\u5b50\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-0a0e20ed7a7efdaded33e9838ad415a9.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-0a0e20ed7a7efdaded33e9838ad415a9.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1a\u5316\u5b66\u8bed\u8a00\u5efa\u6a21\u7684\u7ed3\u6784\u5316\u72b6\u6001\u7a7a\u95f4\u5e8f\u5217\uff08S4\uff09\u6a21\u578b\u7684\u5173\u952e\u6982\u5ff5\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u51e0\u79cd\u7528\u4e8e\u4ece\u5934\u8bbe\u8ba1\u7684 CLM \u67b6\u6784\uff0c\u5176\u4e2d\u6700\u53d7\u6b22\u8fce\u7684\u662f\u957f\u77ed\u671f\u8bb0\u5fc6 (LSTM) \u6a21\u578b\u548c Transformer \u67b6\u6784\u3002<\/p>\n<p>\u7ed3\u6784\u5316\u72b6\u6001\u7a7a\u95f4\u5e8f\u5217\u6a21\u578b (S4)\u00a0\u662f\u72b6\u6001\u7a7a\u95f4\u67b6\u6784\u5bb6\u65cf\u4e2d\u5feb\u901f\u53d1\u5c55\u7684\u65b0\u6210\u5458\uff0c\u5176\u5728<mark data-type=\"tech_methods\" data-id=\"01946acc-d031-4c0e-909c-f062643b7273\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u793e\u533a\u4e2d\u8d8a\u6765\u8d8a\u53d7\u5230\u5173\u6ce8\u3002S4 \u5728\u97f3\u9891\u3001\u56fe\u50cf\u548c<mark data-type=\"tech_tasks\" data-id=\"f02bb483-1c90-4010-849a-f2d7e3f0ad59\">\u6587\u672c\u751f\u6210<\/mark>\u4e2d\u8868\u73b0\u51fa\u8272\uff0c\u5e76\u4e14\u5177\u6709\u300c\u53cc\u91cd\u6027\u8d28\u300d\uff1a\u5b83\u4eec (1) \u5728\u6574\u4e2a\u8f93\u5165\u5e8f\u5217\u4e0a\u8fdb\u884c\u8bad\u7ec3\u4ee5\u5b66\u4e60\u590d\u6742\u7684\u5168\u5c40\u5c5e\u6027\uff0c(2) \u4e00\u6b21\u751f\u6210\u4e00\u4e2a\u5b57\u7b26\u4e32\u5143\u7d20\uff0c\u4ece\u800c\u7ed3\u5408\u4e86 Transformer \u548c LSTM \u5404\u81ea\u7684\u4e00\u4e9b\u4f18\u52bf\u3002\u53d7\u8fd9\u79cd\u300c\u4e24\u5168\u5176\u7f8e\u300d\u7684\u542f\u53d1\uff0c\u7814\u7a76\u4eba\u5458\u5728\u6b64\u63d0\u51fa\u4ee5\u4e0b\u95ee\u9898\uff1aS4 \u80fd\u5426\u63a8\u52a8\u5316\u5b66\u8bed\u8a00\u5efa\u6a21\u7684\u6700\u65b0\u53d1\u5c55\uff1f<\/p>\n<p>\u5728\u8be5\u7814\u7a76\u4e2d\uff0c\u7814\u7a76\u4eba\u5458\u5c06 S4 \u5e94\u7528\u4e8e SMILES \u5b57\u7b26\u4e32\u4e0a\u7684\u5316\u5b66\u8bed\u8a00\u5efa\u6a21\uff0c\u5e76\u9488\u5bf9\u4e0e\u836f\u7269\u8bbe\u8ba1\u76f8\u5173\u7684\u5404\u79cd\u4efb\u52a1\u5bf9\u5176\u8fdb\u884c<mark data-type=\"concepts\" data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\">\u57fa\u51c6<\/mark>\u6d4b\u8bd5\uff0c\u4ece\u5b66\u4e60\u751f\u7269\u6d3b\u6027\u5230\u5316\u5b66\u7a7a\u95f4\u63a2\u7d22\u548c\u5929\u7136\u4ea7\u7269\u8bbe\u8ba1\u3002<\/p>\n<div id=\"ez-toc-container\" class=\"ez-toc-v2_0_78 ez-toc-wrap-left-text counter-hierarchy ez-toc-counter ez-toc-light-blue ez-toc-container-direction\">\n<div class=\"ez-toc-title-container\">\n<p class=\"ez-toc-title\" style=\"cursor:inherit\">\u6587\u7ae0\u76ee\u5f55<\/p>\n<span class=\"ez-toc-title-toggle\"><a href=\"#\" class=\"ez-toc-pull-right ez-toc-btn ez-toc-btn-xs ez-toc-btn-default ez-toc-toggle\" aria-label=\"Toggle Table of Content\"><span class=\"ez-toc-js-icon-con\"><span class=\"\"><span class=\"eztoc-hide\" style=\"display:none;\">Toggle<\/span><span class=\"ez-toc-icon-toggle-span\"><svg style=\"fill: #999;color:#999\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\" class=\"list-377408\" width=\"20px\" height=\"20px\" viewBox=\"0 0 24 24\" fill=\"none\"><path d=\"M6 6H4v2h2V6zm14 0H8v2h12V6zM4 11h2v2H4v-2zm16 0H8v2h12v-2zM4 16h2v2H4v-2zm16 0H8v2h12v-2z\" fill=\"currentColor\"><\/path><\/svg><svg style=\"fill: #999;color:#999\" class=\"arrow-unsorted-368013\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"10px\" height=\"10px\" viewBox=\"0 0 24 24\" version=\"1.2\" baseProfile=\"tiny\"><path d=\"M18.2 9.3l-6.2-6.3-6.2 6.3c-.2.2-.3.4-.3.7s.1.5.3.7c.2.2.4.3.7.3h11c.3 0 .5-.1.7-.3.2-.2.3-.5.3-.7s-.1-.5-.3-.7zM5.8 14.7l6.2 6.3 6.2-6.3c.2-.2.3-.5.3-.7s-.1-.5-.3-.7c-.2-.2-.4-.3-.7-.3h-11c-.3 0-.5.1-.7.3-.2.2-.3.5-.3.7s.1.5.3.7z\"\/><\/svg><\/span><\/span><\/span><\/a><\/span><\/div>\n<nav><ul class='ez-toc-list ez-toc-list-level-1 ' ><li class='ez-toc-page-1 ez-toc-heading-level-1'><a class=\"ez-toc-link ez-toc-heading-1\" href=\"https:\/\/17aitech.com\/?p=34874\/#%E7%B1%BB%E8%8D%AF%E7%89%A9%E5%88%86%E5%AD%90%E5%92%8C%E5%A4%A9%E7%84%B6%E4%BA%A7%E7%89%A9%E8%AE%BE%E8%AE%A1\" >\u7c7b\u836f\u7269\u5206\u5b50\u548c\u5929\u7136\u4ea7\u7269\u8bbe\u8ba1<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-1'><a class=\"ez-toc-link ez-toc-heading-2\" href=\"https:\/\/17aitech.com\/?p=34874\/#%E5%89%8D%E7%9E%BB%E6%80%A7%E4%BB%8E%E5%A4%B4%E8%AE%BE%E8%AE%A1\" >\u524d\u77bb\u6027\u4ece\u5934\u8bbe\u8ba1<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-1'><a class=\"ez-toc-link ez-toc-heading-3\" href=\"https:\/\/17aitech.com\/?p=34874\/#%E5%88%86%E5%AD%90_S4_%E7%9A%84%E6%9C%BA%E4%BC%9A\" >\u5206\u5b50 S4 \u7684\u673a\u4f1a<\/a><\/li><\/ul><\/nav><\/div>\n<h1><span class=\"ez-toc-section\" id=\"%E7%B1%BB%E8%8D%AF%E7%89%A9%E5%88%86%E5%AD%90%E5%92%8C%E5%A4%A9%E7%84%B6%E4%BA%A7%E7%89%A9%E8%AE%BE%E8%AE%A1\"><\/span><strong>\u7c7b\u836f\u7269\u5206\u5b50\u548c\u5929\u7136\u4ea7\u7269\u8bbe\u8ba1<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u7814\u7a76\u4eba\u5458\u5728\u4e00\u7cfb\u5217<mark data-type=\"tech_tasks\" data-id=\"f0592cde-aa36-49b1-b02a-8ceb6e5c1da0\">\u836f\u7269\u53d1\u73b0<\/mark>\u4efb\u52a1\u4e0a\u5bf9 S4 \u4e0e\u6700\u5148\u8fdb\u7684 CLM \u8fdb\u884c\u4e86<mark data-type=\"concepts\" data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\">\u57fa\u51c6<\/mark>\u6d4b\u8bd5\uff0c\u4f8b\u5982\u7c7b\u836f\u7269\u5206\u5b50\u548c\u5929\u7136\u4ea7\u7269\u7684\u8bbe\u8ba1\u3002<\/p>\n<p>\u9996\u5148\uff0c\u5bf9 S4 \u8fdb\u884c\u4e86\u5206\u6790\uff0c\u4ee5\u4e86\u89e3\u5176\u8bbe\u8ba1\u4ece ChEMBL <mark data-type=\"concepts\" data-id=\"700f9c0f-1e8b-4fde-8bae-6de39c13f022\">\u6570\u636e\u5e93<\/mark>\u4e2d\u63d0\u53d6\u7684\u7c7b\u836f\u7269\u5c0f\u5206\u5b50\uff08SMILES \u957f\u5ea6\u4f4e\u4e8e 100 \u4e2a tokens\uff09\u7684\u80fd\u529b\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-1c90f213364572c4373ffca20074bb7e.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-1c90f213364572c4373ffca20074bb7e.png\"><\/a><\/p>\n<p>\u6240\u6709 CLM \u5747\u751f\u6210\u4e86\u8d85\u8fc7 91% \u7684\u6709\u6548\u5206\u5b50\u300191% \u7684\u72ec\u7279\u5206\u5b50\u548c 81% \u7684\u65b0\u5206\u5b50\u3002S4 \u901a\u8fc7\u751f\u6210\u6bd4<mark data-type=\"concepts\" data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\">\u57fa\u51c6<\/mark>\u66f4\u591a\u7684\u65b0\u5206\u5b50\uff08\u5927\u7ea6 4000 \u5230 12,000 \u591a\u4e2a\uff09\u6765\u8bbe\u8ba1\u6700\u6709\u6548\u3001\u6700\u72ec\u7279\u548c\u6700\u65b0\u9896\u7684\u5206\u5b50\uff0c\u5e76\u663e\u793a\u51fa\u826f\u597d\u7684\u5b66\u4e60 SMILES \u5b57\u7b26\u4e32\u300c\u5316\u5b66\u8bed\u6cd5\u300d\u7684\u80fd\u529b\u3002\u4e0e\u73b0\u6709\u7684\u4ece\u5934\u8bbe\u8ba1\u65b9\u6cd5\u76f8\u6bd4\uff0cS4 \u7684\u6f5c\u529b\u5728 MOSES <mark data-type=\"concepts\" data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\">\u57fa\u51c6<\/mark>\u4e0a\u5f97\u5230\u4e86\u8fdb\u4e00\u6b65\u8bc1\u5b9e\uff0c\u5176\u4e2d S4 \u59cb\u7ec8\u4f4d\u5217\u8868\u73b0\u6700\u597d\u7684<mark data-type=\"tech_methods\" data-id=\"01946acc-d031-4c0e-909c-f062643b7273\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u65b9\u6cd5\u4e4b\u5217\u3002<\/p>\n<p>S4 \u8fd8\u9488\u5bf9\u6bd4\u7c7b\u836f\u7269\u5206\u5b50\u66f4\u5177\u6311\u6218\u6027\u7684\u5206\u5b50\u5b9e\u4f53\u8fdb\u884c\u4e86\u8fdb\u4e00\u6b65\u6d4b\u8bd5\u3002\u4e3a\u6b64\uff0c\u7814\u7a76\u4eba\u5458\u8bc4\u4f30\u4e86\u5176\u8bbe\u8ba1\u5929\u7136\u4ea7\u7269 (NPs) \u7684\u80fd\u529b\u3002\u4e0e\u5408\u6210\u5c0f\u5206\u5b50\u76f8\u6bd4\uff0cNPs \u5f80\u5f80\u5177\u6709\u66f4\u590d\u6742\u7684\u5206\u5b50\u7ed3\u6784\u548c\u73af\u7cfb\u7edf\uff0c\u4ee5\u53ca\u66f4\u5927\u6bd4\u4f8b\u7684 sp3\u00a0\u6742\u5316\u78b3\u539f\u5b50\u548c\u624b\u6027\u4e2d\u5fc3\u3002\u8fd9\u4e9b\u7279\u5f81\u5bf9\u5e94\u4e8e\u5e73\u5747\u66f4\u957f\u7684 SMILES \u5e8f\u5217\uff0c\u5177\u6709\u66f4\u591a\u7684\u957f\u7a0b\u4f9d\u8d56\u6027\uff0c\u5e76\u4f7f\u5929\u7136\u4ea7\u7269\u6210\u4e3a CLM \u7684\u5177\u6709\u6311\u6218\u6027\u7684\u6d4b\u8bd5\u7528\u4f8b\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-90fcbaaf75064ee888e9f0347d5dfd11.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-90fcbaaf75064ee888e9f0347d5dfd11.png\"><\/a><\/p>\n<p>\u6240\u6709 CLM \u90fd\u53ef\u4ee5\u8bbe\u8ba1\u5929\u7136\u4ea7\u7269\uff0c\u4f46\u4e0e\u7c7b\u836f\u7269\u5206\u5b50\u76f8\u6bd4\uff0c\u5176\u6027\u80fd\u8f83\u4f4e\u3002S4 \u8bbe\u8ba1\u7684\u6709\u6548\u5206\u5b50\u6570\u91cf\u6700\u591a\uff0c\u6bd4 S4 \u591a\u51fa\u7ea6 6000 \u5230 12,000 \u4e2a\u5206\u5b50\uff08\u597d 7-13%\uff09\uff0c\u800c LSTM \u7684\u65b0\u9896\u6027\u6700\u9ad8\uff0c\u6bd4 S4 \u591a\u51fa\u7ea6 2000 \u4e2a\u5206\u5b50\uff082%\uff09\u3002<\/p>\n<p>\u6700\u540e\uff0c\u8fd8\u5206\u6790\u4e86\u589e\u52a0 SMILES \u957f\u5ea6\u65f6 CLM \u67b6\u6784\u7684\u8bad\u7ec3\u548c\u751f\u6210\u901f\u5ea6\uff0c\u4ee5\u6d4b\u8bd5\u5b83\u4eec\u5728\u8bbe\u8ba1\u66f4\u5927\u5206\u5b50\uff08\u5982\u5929\u7136\u4ea7\u7269\uff09\u65f6\u7684\u5b9e\u9645\u9002\u7528\u6027\u3002\u5206\u6790\u5f3a\u8c03\uff0c\u7531\u4e8e\u5176\u53cc\u91cd\u6027\uff0cS4 \u5728\u8bad\u7ec3\u8fc7\u7a0b\u4e2d\u4e0e GPT \u4e00\u6837\u5feb\uff08\u4e24\u8005\u90fd\u6bd4 LSTM \u5feb\u7ea6 1.3 \u500d\uff09\uff0c\u5e76\u4e14\u5728\u751f\u6210\u65b9\u9762\u6700\u5feb\u3002\u8fd9\u8fdb\u4e00\u6b65\u4e3b\u5f20\u5f15\u5165 S4 \u4f5c\u4e3a\u5206\u5b50\u8bbe\u8ba1\u7684\u6709\u6548\u65b9\u6cd5\uff0c\u4e0e GPT \u548c LSTM \u76f8\u6bd4\uff0c\u300c\u517c\u5177\u4e24\u5168\u5176\u7f8e\u300d\u3002<\/p>\n<h1><span class=\"ez-toc-section\" id=\"%E5%89%8D%E7%9E%BB%E6%80%A7%E4%BB%8E%E5%A4%B4%E8%AE%BE%E8%AE%A1\"><\/span><strong>\u524d\u77bb\u6027\u4ece\u5934\u8bbe\u8ba1<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u7814\u7a76\u4eba\u5458\u4f7f\u7528 S4 \u8fdb\u884c\u4e86\u4e00\u9879\u524d\u77bb\u6027\u8ba1\u7b97\u673a\u6a21\u62df\u7814\u7a76\uff0c\u91cd\u70b9\u662f\u8bbe\u8ba1\u4e1d\u88c2\u539f\u6d3b\u5316\u86cb\u767d\u6fc0\u9176 1 (MAPK1) \u7684\u6291\u5236\u5242\uff0c\u8fd9\u662f\u80bf\u7624\u6cbb\u7597\u7684\u76f8\u5173\u9776\u70b9\u3002\u7136\u540e\u901a\u8fc7\u5206\u5b50\u52a8\u529b\u5b66 (MD) \u8bc4\u4f30\u8bbe\u8ba1\u7684\u5047\u5b9a\u751f\u7269\u6d3b\u6027\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-b7b927a2e7d6c9fed8571a7b5cccf68a.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-b7b927a2e7d6c9fed8571a7b5cccf68a.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1a\u4f7f\u7528 S4 \u8fdb\u884c\u5047\u5b9a MAPK1 \u6291\u5236\u5242\u7684\u524d\u77bb\u6027\u4ece\u5934\u8bbe\u8ba1\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>S4 \u6a21\u578b\u7ecf\u8fc7\u5fae\u8c03\uff0c\u7136\u540e\u4f7f\u7528\u5fae\u8c03\u6a21\u578b\u7684\u6700\u540e\u4e94\u4e2a epochs \u751f\u6210 256K \u4e2a\u5206\u5b50\u3002\u901a\u8fc7\u5bf9\u6570\u4f3c\u7136\u5f97\u5206\u548c\u4e0e\u8bad\u7ec3\u96c6\u7684\u652f\u67b6\u76f8\u4f3c\u6027\u5bf9\u8bbe\u8ba1\u8fdb\u884c\u6392\u5e8f\u548c\u7b5b\u9009\uff0c10 \u4e2a\u5f97\u5206\u6700\u9ad8\u7684\u5206\u5b50\u4f7f\u7528 MD \u6a21\u62df\u8fdb\u884c\u8fdb\u4e00\u6b65\u8868\u5f81\u3002<\/p>\n<p>\u901a\u8fc7 MD \u9884\u6d4b\uff0c10 \u4e2a\u8bbe\u8ba1\u4e2d\u6709 8 \u4e2a\u5bf9\u9884\u671f\u76ee\u6807\u5177\u6709\u751f\u7269\u6d3b\u6027\uff0c\u5e76\u4e14\u9884\u6d4b\u4eb2\u548c\u529b\u4e0e\u6700\u63a5\u8fd1\u7684\u5fae\u8c03\u5206\u5b50\u76f8\u5f53\u6216\u66f4\u9ad8\uff0c\u8fd9\u4e9b\u7ed3\u679c\u8fdb\u4e00\u6b65\u8bc1\u5b9e\u4e86 S4 \u7528\u4e8e\u4ece\u5934\u836f\u7269\u8bbe\u8ba1\u7684\u6f5c\u529b\u3002<\/p>\n<h1><span class=\"ez-toc-section\" id=\"%E5%88%86%E5%AD%90_S4_%E7%9A%84%E6%9C%BA%E4%BC%9A\"><\/span><strong>\u5206\u5b50 S4 \u7684\u673a\u4f1a<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u603b\u4e4b\uff0c\u672c\u7814\u7a76\u7387\u5148\u5c06\u72b6\u6001\u7a7a\u95f4\u6a21\u578b\u5f15\u5165\u5316\u5b66\u8bed\u8a00\u5efa\u6a21\uff0c\u91cd\u70b9\u5173\u6ce8\u7ed3\u6784\u5316\u72b6\u6001\u7a7a\u95f4 (S4)\u3002S4 \u72ec\u7279\u7684\u53cc\u91cd\u6027\u8d28\uff0c\u5305\u62ec\u8bad\u7ec3\u4e2d\u7684\u5377\u79ef\u548c\u5faa\u73af\u751f\u6210\uff0c\u4f7f\u5176\u7279\u522b\u9002\u5408\u4ece SMILES \u5b57\u7b26\u4e32\u5f00\u59cb\u7684\u4ece\u5934\u8bbe\u8ba1\u3002<\/p>\n<p>\u7814\u7a76\u4eba\u5458\u5728\u5404\u79cd<mark data-type=\"tech_tasks\" data-id=\"f0592cde-aa36-49b1-b02a-8ceb6e5c1da0\">\u836f\u7269\u53d1\u73b0<\/mark>\u4efb\u52a1\u4e0a\u4e0e GPT \u548c LSTM \u8fdb\u884c\u4e86\u7cfb\u7edf\u6bd4\u8f83\uff0c\u63ed\u793a\u4e86 S4 \u7684\u4f18\u52bf\uff1a\u867d\u7136\u5faa\u73af\u751f\u6210 (LSTM \u548c S4) \u5728\u5b66\u4e60\u5316\u5b66\u8bed\u6cd5\u548c\u63a2\u7d22\u5404\u79cd\u652f\u67b6\u65b9\u9762\u66f4\u80dc\u4e00\u7b79\uff0c\u4f46\u5bf9\u6574\u4e2a SMILES \u5e8f\u5217\u8fdb\u884c\u6574\u4f53\u5b66\u4e60 (GPT \u548c S4) \u5728\u6355\u6349\u67d0\u4e9b\u590d\u6742\u7279\u6027\uff08\u5982\u751f\u7269\u6d3b\u6027\uff09\u65b9\u9762\u8868\u73b0\u51fa\u8272\u3002<\/p>\n<p>S4 \u5177\u6709\u53cc\u91cd\u6027\u8d28\uff0c\u300c\u517c\u5177\u4e24\u5168\u5176\u7f8e\u300d\uff1a\u5b83\u5728\u8bbe\u8ba1\u6709\u6548\u4e14\u591a\u6837\u5316\u7684\u5206\u5b50\u65b9\u9762\u4e0e LSTM \u8868\u73b0\u76f8\u5f53\u6216\u66f4\u597d\uff0c\u5e76\u4e14\u5728\u6355\u6349\u590d\u6742\u5206\u5b50\u6027\u8d28\u65b9\u9762\u7cfb\u7edf\u6027\u5730\u4f18\u4e8e<mark data-type=\"concepts\" data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\">\u57fa\u51c6<\/mark>\uff0c\u540c\u65f6\u4fdd\u6301\u8ba1\u7b97\u6548\u7387\u3002<\/p>\n<p>S4 \u5728 MAPK1 \u6291\u5236\u4e2d\u7684\u5e94\u7528\u5df2\u901a\u8fc7 MD 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