{"id":36073,"date":"2025-01-05T11:00:14","date_gmt":"2025-01-05T03:00:14","guid":{"rendered":"https:\/\/17aitech.com\/?p=36073"},"modified":"2025-01-05T11:00:14","modified_gmt":"2025-01-05T03:00:14","slug":"%e5%8c%96%e5%ad%a6%e7%a9%ba%e9%97%b4%e5%af%bc%e8%88%aa%e4%bb%aa%ef%bc%9a%e6%b5%81%e7%94%9f%e6%88%90%e5%bc%8fai%e5%bc%95%e5%af%bc%e5%88%86%e5%ad%90%e5%b1%9e%e6%80%a7%e6%8e%a7%e5%88%b6","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=36073","title":{"rendered":"\u5316\u5b66\u7a7a\u95f4\u5bfc\u822a\u4eea\uff1a\u6d41\u751f\u6210\u5f0fAI\u5f15\u5bfc\u5206\u5b50\u5c5e\u6027\u63a7\u5236"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-10-14-9\" target=\"_blank\">\u5316\u5b66\u7a7a\u95f4\u5bfc\u822a\u4eea\uff1a\u6d41\u751f\u6210\u5f0fAI\u5f15\u5bfc\u5206\u5b50\u5c5e\u6027\u63a7\u5236<\/a><\/p>\n<section><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-22e6de5866e0a35cd100499c42cffe65.jpeg\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-22e6de5866e0a35cd100499c42cffe65.jpeg\"><\/a><\/section>\n<section dir=\"ltr\">\u4f5c\u8005 | \u5eb7\u5948\u5c14\u5927\u5b66\u9b4f\u5149\u6d69<\/section>\n<section dir=\"ltr\">\u7f16\u8f91 |\u00a0ScienceAI<\/section>\n<p dir=\"ltr\">\u5206\u5b50\u8bbe\u8ba1\u662f\u836f\u7269\u53d1\u73b0\u548c\u6750\u6599\u79d1\u5b66\u4e2d\u7684\u4e00\u4e2a\u6838\u5fc3\u6311\u6218\u3002\u76ee\u524d\uff0c\u6f5c\u5728\u53ef\u884c\u7684\u836f\u7269\u7c7b\u5c0f\u5206\u5b50\u5316\u5408\u7269\u7684\u6570\u91cf\u4f30\u8ba1\u572810^23\u523010^60\u4e4b\u95f4\u3002\u8fd9\u610f\u5473\u7740\u5373\u4f7f\u4f7f\u7528\u6700\u5148\u8fdb\u7684\u8ba1\u7b97\u65b9\u6cd5\uff0c\u4e5f\u65e0\u6cd5\u7a77\u4e3e\u5730\u641c\u7d22\u6240\u6709\u53ef\u80fd\u7684\u5206\u5b50\u7ed3\u6784\u3002<\/p>\n<p dir=\"ltr\">\u9ad8\u6548\u5730\u63a2\u7d22\u548c\u6df1\u5165\u7406\u89e3\u5e9e\u5927\u7684\u5316\u5b66\u7a7a\u95f4\uff0c\u5bf9\u4e8e\u52a0\u901f\u5206\u5b50\u79d1\u5b66\u7684\u8fdb\u5c55\u548c\u63a8\u8fdb\u5b9e\u9645\u5e94\u7528\u6709\u7740\u81f3\u5173\u91cd\u8981\u7684\u4f5c\u7528\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-2'><a class=\"ez-toc-link ez-toc-heading-1\" href=\"https:\/\/17aitech.com\/?p=36073\/#%E7%BB%9F%E4%B8%80%E7%9A%84ChemFlow%E6%A1%86%E6%9E%B6\" >\u7edf\u4e00\u7684ChemFlow\u6846\u67b6<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-2'><a class=\"ez-toc-link ez-toc-heading-2\" href=\"https:\/\/17aitech.com\/?p=36073\/#%E5%AE%9E%E9%AA%8C%E9%AA%8C%E8%AF%81\" >\u5b9e\u9a8c\u9a8c\u8bc1<\/a><ul class='ez-toc-list-level-3' ><li class='ez-toc-heading-level-3'><a class=\"ez-toc-link ez-toc-heading-3\" href=\"https:\/\/17aitech.com\/?p=36073\/#%E5%88%86%E5%AD%90%E4%BC%98%E5%8C%96\" >\u5206\u5b50\u4f18\u5316<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-3'><a class=\"ez-toc-link ez-toc-heading-4\" href=\"https:\/\/17aitech.com\/?p=36073\/#%E5%8D%95%E7%9B%AE%E6%A0%87%E5%88%86%E5%AD%90%E6%93%8D%E6%8E%A7\" >\u5355\u76ee\u6807\u5206\u5b50\u64cd\u63a7<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-3'><a class=\"ez-toc-link ez-toc-heading-5\" href=\"https:\/\/17aitech.com\/?p=36073\/#%E5%A4%9A%E7%9B%AE%E6%A0%87%E5%88%86%E5%AD%90%E6%93%8D%E6%8E%A7\" >\u591a\u76ee\u6807\u5206\u5b50\u64cd\u63a7<\/a><\/li><\/ul><\/li><li class='ez-toc-page-1 ez-toc-heading-level-2'><a class=\"ez-toc-link ez-toc-heading-6\" href=\"https:\/\/17aitech.com\/?p=36073\/#%E7%BB%93%E8%AE%BA%E4%B8%8E%E5%B1%95%E6%9C%9B\" >\u7ed3\u8bba\u4e0e\u5c55\u671b<\/a><\/li><\/ul><\/nav><\/div>\n<h2 dir=\"ltr\"><span class=\"ez-toc-section\" id=\"%E7%BB%9F%E4%B8%80%E7%9A%84ChemFlow%E6%A1%86%E6%9E%B6\"><\/span><strong>\u7edf\u4e00\u7684ChemFlow\u6846\u67b6<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h2>\n<p dir=\"ltr\">\u4e3a\u4e86\u89e3\u51b3\u4e0a\u8ff0\u6311\u6218\uff0c\u6765\u81ea\u5eb7\u5948\u5c14\u3001\u54c8\u4f5b\u3001\u52a0\u5dde\u7406\u5de5\u548c\u6df1\u5ea6\u539f\u7406\u7684\u7814\u7a76\u8005\u4eec\u8054\u5408\u63d0\u51fa\u4e86\u4e00\u4e2a\u540d\u4e3aChemFlow\u7684\u751f\u6210\u5f0fAI\u65b0\u6846\u67b6\uff0c\u88ab\u6536\u5f55\u57282024\u5e74\u7684NeurIPS\u4f1a\u8bae\u4e2d\u3002<\/p>\n<p dir=\"ltr\"><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-5b7880208db6aec98b1e5012d7c1a1ca.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-5b7880208db6aec98b1e5012d7c1a1ca.png\"><\/a><\/p>\n<p dir=\"ltr\">\u8bba\u6587\u94fe\u63a5\uff1a<em>https:\/\/arxiv.org\/abs\/2405.03987\uff08\u70b9\u51fb\u6587\u672b\u300c\u9605\u8bfb\u539f\u6587\u300d\uff0c\u76f4\u8fbePaper\uff09<\/em><\/p>\n<p dir=\"ltr\">\u4ee3\u7801\u94fe\u63a5\uff1a<em>https:\/\/github.com\/garywei944\/ChemFlow<\/em><\/p>\n<p dir=\"ltr\">\u65b0\u6846\u67b6\u4e2d\u5f15\u5165\u4e86\u52a8\u529b\u7cfb\u7edf\u7684\u89c6\u89d2\uff0c\u5c06\u95ee\u9898\u8868\u8ff0\u4e3a\u5b66\u4e60\u4e00\u4e2a\u5411\u91cf\u573a\uff0c\u5e76\u7531\u8be5\u5411\u91cf\u573a\u63cf\u8ff0\u5206\u5b50\u5728\u6f5c\u5728\u7a7a\u95f4\u4e2d\u7684\u6f14\u5316\u8fc7\u7a0b\u3002<\/p>\n<p>\u5177\u4f53\u800c\u8a00\uff0cChemFlow\u5c06\u5206\u5b50\u751f\u6210\u6a21\u578b\u7684\u6f5c\u5728\u7a7a\u95f4\u89c6\u4e3a\u4e00\u4e2a\u8fde\u7eed\u7684\u7a7a\u95f4\uff0c\u5176\u4e2d\u6bcf\u4e2a\u70b9\u5bf9\u5e94\u4e8e\u4e00\u4e2a\u5206\u5b50\u7684\u6f5c\u5728\u8868\u793a\u3002\u901a\u8fc7\u5b66\u4e60\u4e00\u4e2a\u5411\u91cf\u573a\uff0cChemFlow\u53ef\u4ee5\u5728\u6f5c\u5728\u7a7a\u95f4\u4e2d\u5b9a\u4e49\u4e00\u4e2a\u6d41\uff0c\u8be5\u6d41\u5c06\u5206\u5b50\u5206\u5e03\u7684\u8d28\u91cf\u4ece\u5f53\u524d\u533a\u57df\u4f20\u8f93\u5230\u5177\u6709\u671f\u671b\u5206\u5b50\u5c5e\u6027\u6216\u7ed3\u6784\u591a\u6837\u6027\u7684\u76ee\u6807\u533a\u57df\u3002<\/p>\n<p dir=\"ltr\"><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-58f252b628bd0d8aa0f889c649ed1f2c.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-58f252b628bd0d8aa0f889c649ed1f2c.png\"><\/a><\/p>\n<p dir=\"ltr\"><strong>\u8fd9\u6837\u7684\u89c6\u89d2\u548c\u65b9\u6cd5\u6709\u8bb8\u591a\u4f18\u52bf\uff1a<\/strong><\/p>\n<ul>\n<li>\n<section dir=\"ltr\"><strong>\u7edf\u4e00\u5148\u524d\u7684\u65b9\u6cd5\uff1a<\/strong>\u8be5\u6846\u67b6\u7edf\u4e00\u4e86\u4e4b\u524d\u5173\u4e8e\u5206\u5b50\u6f5c\u5728\u7a7a\u95f4\u904d\u5386\u548c\u4f18\u5316\u7684\u65b9\u6cd5\uff0c\u5305\u62ec\u57fa\u4e8e\u68af\u5ea6\u7684\u4f18\u5316\u3001\u7ebf\u6027\u6f5c\u5728\u904d\u5386\u548c\u89e3\u7f20\u7ed3\u904d\u5386\u3002<\/section>\n<\/li>\n<li>\n<section dir=\"ltr\"><strong>\u7075\u6d3b\u6027\u548c\u53ef\u6269\u5c55\u6027\uff1a<\/strong>\u5141\u8bb8\u5f15\u5165\u975e\u7ebf\u6027\u7684\u53d8\u6362\uff0c\u53d7\u73b0\u5b9e\u7269\u7406\u7cfb\u7edf\u4e2d\u7684\u504f\u5fae\u5206\u65b9\u7a0b\uff08\u5982\u6ce2\u52a8\u65b9\u7a0b\u548c\u798f\u514b-\u666e\u6717\u514b\u65b9\u7a0b\uff09\u542f\u53d1\uff0c\u53ef\u4ee5\u66f4\u7075\u6d3b\u5730\u6355\u6349\u6f5c\u5728\u7a7a\u95f4\u7684\u7ed3\u6784\u3002<\/section>\n<\/li>\n<li>\n<section dir=\"ltr\"><strong>\u652f\u6301\u65e0\u76d1\u7763\u8bad\u7ec3\uff1a<\/strong>ChemFlow\u8fd8\u53ef\u4ee5\u652f\u6301\u540c\u65f6\u63a2\u7d22\u5206\u5b50\u6f5c\u5728\u7a7a\u95f4\u4e2d\u591a\u4e2a\u4e92\u76f8\u89e3\u7f20\u7ed3\u7684\u6d41\uff0c\u8fd9\u4e9b\u6d41\u5728\u7a7a\u95f4\u548c\u65f6\u95f4\u4e0a\u6ee1\u8db3\u5f15\u5165\u7684\u504f\u5fae\u5206\u65b9\u7a0b\u3002\u5728\u5e94\u7528\u9636\u6bb5\u53ea\u9700\u4ee5\u8f83\u5c0f\u7684\u82b1\u8d39\u8bc6\u522b\u51fa\u671f\u671b\u5206\u5b50\u5c5e\u6027\u6240\u5bf9\u5e94\u90a3\u4e2a\u6d41\u5c31\u80fd\u5b9e\u73b0\u65e0\u76d1\u7763\u8bad\u7ec3\u7684\u5b9a\u5411\u4f18\u5316\u3002<\/section>\n<\/li>\n<\/ul>\n<h2 dir=\"ltr\"><span class=\"ez-toc-section\" id=\"%E5%AE%9E%E9%AA%8C%E9%AA%8C%E8%AF%81\"><\/span><strong>\u5b9e\u9a8c\u9a8c\u8bc1<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h2>\n<p dir=\"ltr\">\u4e3a\u4e86\u9a8c\u8bc1ChemFlow\u6846\u67b6\u7684\u6709\u6548\u6027\uff0c\u7814\u7a76\u8005\u4eec\u5728\u591a\u4e2a\u4efb\u52a1\u4e0a\u8fdb\u884c\u4e86\u5e7f\u6cdb\u7684\u5b9e\u9a8c\uff0c\u5305\u62ec\u5206\u5b50\u64cd\u63a7\u3001\u5355\u76ee\u6807\u548c\u591a\u76ee\u6807\u7684\u5206\u5b50\u4f18\u5316\u4efb\u52a1\uff0c\u6db5\u76d6\u4e86\u7269\u7406\u5316\u5b66\u6027\u8d28\u3001\u836f\u7269\u76f8\u5173\u5c5e\u6027\u548c\u86cb\u767d\u8d28-\u914d\u4f53\u7ed3\u5408\u4eb2\u548c\u529b\u7b49\u591a\u79cd\u6307\u6807\u3002\u5b9e\u9a8c\u5728\u6709\u76d1\u7763\uff08spv\uff09\u548c\u65e0\u76d1\u7763\uff08unsup\uff09\u7684\u8bbe\u7f6e\u4e0b\uff0c\u8bc4\u4f30\u4e86ChemFlow\u7684\u6027\u80fd\u3002<\/p>\n<h3 dir=\"ltr\"><span class=\"ez-toc-section\" id=\"%E5%88%86%E5%AD%90%E4%BC%98%E5%8C%96\"><\/span><strong>\u5206\u5b50\u4f18\u5316<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h3>\n<p dir=\"ltr\">\u5206\u5b50\u4f18\u5316\u4efb\u52a1\u65e8\u5728\u901a\u8fc7\u5728\u6f5c\u5728\u7a7a\u95f4\u4e2d\u5bfc\u822a\uff0c\u5b9e\u73b0\u5bf9\u5206\u5b50\u7279\u5b9a\u5c5e\u6027\u7684\u7cbe\u786e\u63a7\u5236\u3002\u4f8b\u5982\uff0c\u901a\u8fc7\u8c03\u6574\u5206\u5b50\u7684\u6f5c\u5728\u8868\u793a\uff0cChemFlow\u53ef\u4ee5\u589e\u52a0\u6216\u51cf\u5c11\u5176\u6eb6\u6c34\u6027\uff08plogP\uff09\u3001\u7c7b\u836f\u6027\uff08QED\uff09\u5bf9\u7279\u5b9a\u86cb\u767d\u8d28\uff08ESR1\u548cACAA1\uff09\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u7b49\u5c5e\u6027\u3002<\/p>\n<p dir=\"ltr\"><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-9e0457075b02feda80a45b69d0bf1ac2.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-9e0457075b02feda80a45b69d0bf1ac2.png\"><\/a><\/p>\n<p dir=\"ltr\"><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-766535b7663a4b3ac19c6d0deaebe72e.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-766535b7663a4b3ac19c6d0deaebe72e.png\"><\/a><\/p>\n<p dir=\"ltr\">\u5176\u4e2d\uff0cHJ\u662f\u54c8\u5bc6\u987f-\u96c5\u53ef\u6bd4\u65b9\u7a0b\uff08Hamilton Jacobi\uff09\uff0cLD\u662f\u6717\u4e4b\u4e07\u52a8\u529b\u5b66\uff08Langevin Dynamics\uff09\u3002\u5b9e\u9a8c\u7ed3\u679c\u8868\u660e\uff0cChemFlow\u80fd\u591f\u6709\u6548\u5730\u5728\u6f5c\u5728\u7a7a\u95f4\u4e2d\u627e\u5230\u901a\u5f80\u76ee\u6807\u5c5e\u6027\u533a\u57df\u7684\u8def\u5f84\uff0c\u751f\u6210\u7684\u5206\u5b50\u5728\u4fdd\u6301\u539f\u6709\u7ed3\u6784\u7279\u5f81\u7684\u540c\u65f6\uff0c\u5b9e\u73b0\u4e86\u9884\u671f\u7684\u5c5e\u6027\u53d8\u5316\u3002<\/p>\n<h3 dir=\"ltr\"><span class=\"ez-toc-section\" id=\"%E5%8D%95%E7%9B%AE%E6%A0%87%E5%88%86%E5%AD%90%E6%93%8D%E6%8E%A7\"><\/span><strong>\u5355\u76ee\u6807\u5206\u5b50\u64cd\u63a7<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h3>\n<p dir=\"ltr\">\u5206\u5b50\u64cd\u63a7\u4efb\u52a1\u65e8\u5728\u9650\u5b9a\u4f18\u5316\u540e\u5206\u5b50\u4e0e\u539f\u5206\u5b50\u7684\u76f8\u4f3c\u5ea6\u7684\u60c5\u51b5\u4e0b\uff0c\u63a2\u7d22\u76ee\u6807\u5c5e\u6027\u6700\u9ad8\u7684\u5206\u5b50\u3002<\/p>\n<p dir=\"ltr\"><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-544cfc5a5416a9095bc6677aa8197c3d.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-544cfc5a5416a9095bc6677aa8197c3d.png\"><\/a><\/p>\n<p dir=\"ltr\"><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-c853988bd9008bd69cd7d3572dd5049f.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-c853988bd9008bd69cd7d3572dd5049f.png\"><\/a><\/p>\n<p dir=\"ltr\">\u5b9e\u9a8c\u8868\u660eChemFlow\u53ca\u76f8\u5173\u57fa\u4e8e\u6d41\u7684\u65b9\u6cd5\u5728\u591a\u79cd\u76f8\u4f3c\u5ea6\u7ea6\u675f\u4e0b\u90fd\u53d6\u5f97\u4e86\u8f83\u597d\u7684\u4f18\u5316\u6548\u679c\uff0c\u5c24\u5176\u662f\u5728\u4e2d\u7b49\u7ea6\u675f\uff08\u03b4 = 0.2, 0.4\uff09\u65f6\uff0c\u8868\u73b0\u51fa\u8f83\u9ad8\u7684\u6210\u529f\u7387\u548c\u66f4\u597d\u7684\u4f18\u5316\u3002\u540c\u65f6\uff0c\u57fa\u4e8e\u798f\u514b-\u666e\u6717\u514b\u65b9\u7a0b\u6d41\u7ea6\u675f\u7684\u751f\u6210\u65b9\u6cd5\u5728\u6240\u6709\u76f8\u4f3c\u5ea6\u7ea6\u675f\u4e0b\u90fd\u83b7\u5f97\u4e86\u6700\u9ad8\u7684\u6210\u529f\u7387\u3002<\/p>\n<h3 dir=\"ltr\"><span class=\"ez-toc-section\" id=\"%E5%A4%9A%E7%9B%AE%E6%A0%87%E5%88%86%E5%AD%90%E6%93%8D%E6%8E%A7\"><\/span><strong>\u591a\u76ee\u6807\u5206\u5b50\u64cd\u63a7<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h3>\n<p dir=\"ltr\">\u591a\u76ee\u6807\u64cd\u63a7\u4efb\u52a1\u66f4\u52a0\u5177\u6709\u6311\u6218\u6027\uff0c\u56e0\u4e3a\u9700\u8981\u5728\u591a\u4e2a\u5c5e\u6027\u4e4b\u95f4\u8fdb\u884c\u6743\u8861\u548c\u5e73\u8861\u3002ChemFlow\u901a\u8fc7\u5f15\u5165\u591a\u76ee\u6807\u7684\u635f\u5931\u51fd\u6570\uff0c\u4ee5\u53ca\u5728\u5411\u91cf\u573a\u7684\u5b66\u4e60\u8fc7\u7a0b\u4e2d\u5e73\u8861\u5404\u4e2a\u76ee\u6807\uff0c\u6210\u529f\u5730\u5728\u591a\u4e2a\u5c5e\u6027\u4e4b\u95f4\u53d6\u5f97\u4e86\u5e73\u8861\u3002<\/p>\n<p dir=\"ltr\"><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-a41eaf77487564e044b4c46ac76549bc.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-a41eaf77487564e044b4c46ac76549bc.png\"><\/a><\/p>\n<p dir=\"ltr\">\u5b9e\u9a8c\u7ed3\u679c\u663e\u793a\uff0cChemFlow\u5728\u591a\u76ee\u6807\u4f18\u5316\u4efb\u52a1\u4e2d\uff0c\u540c\u6837\u8868\u73b0\u51fa\u8272\uff0c\u80fd\u591f\u751f\u6210\u5728\u5404\u4e2a\u5c5e\u6027\u4e0a\u5747\u5177\u6709\u826f\u597d\u8868\u73b0\u7684\u5206\u5b50\u3002<\/p>\n<p dir=\"ltr\">\u6b64\u5916\uff0c\u4f5c\u8005\u8fd8\u4e3aChemFlow\u51c6\u5907\u4e86\u53ef\u4e92\u52a8\u7684\u5206\u5b50\u8bbe\u8ba1\u63a5\u53e3\uff0c\u4f9b\u611f\u5174\u8da3\u7684\u8bfb\u8005\u628a\u73a9\u3002<\/p>\n<p dir=\"ltr\"><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-b4edd00cd22e7d93bbfd5172ccf5a23f.gif\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-b4edd00cd22e7d93bbfd5172ccf5a23f.gif\"><\/a><\/p>\n<p>Demo\u94fe\u63a5\uff1a<em>https:\/\/colab.research.google.com\/drive\/1QAy_QoEnDRaiLF6kJ6RyhuGx1qCJXYKm?usp=sharing<\/em><\/p>\n<h2 dir=\"ltr\"><span class=\"ez-toc-section\" id=\"%E7%BB%93%E8%AE%BA%E4%B8%8E%E5%B1%95%E6%9C%9B\"><\/span><strong>\u7ed3\u8bba\u4e0e\u5c55\u671b<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h2>\n<p dir=\"ltr\">ChemFlow\u662f\u4e00\u4e2a\u57fa\u4e8e\u6d41\u5b66\u4e60\u7684\u5206\u5b50\u751f\u6210\u6a21\u578b\u67b6\u6784\uff0c\u901a\u8fc7\u5728\u6f5c\u5728\u7a7a\u95f4\u4e2d\u5b66\u4e60\u5411\u91cf\u573a\uff0c\u5b9e\u73b0\u4e86\u5bf9\u5316\u5b66\u7a7a\u95f4\u7684\u9ad8\u6548\u63a2\u7d22\u3002\u65b0\u7684\u6846\u67b6\u5f15\u5165\u52a8\u529b\u7cfb\u7edf\u7684\u89c6\u89d2\uff0c\u7edf\u4e00\u4e86\u4e4b\u524d\u7684\u65b9\u6cd5\uff0c\u5e76\u5c55\u793a\u4e86\u5728\u5206\u5b50\u64cd\u63a7\u548c\u4f18\u5316\u4efb\u52a1\u4e2d\u7684\u6027\u80fd\u548c\u6f5c\u529b\u3002<\/p>\n<p dir=\"ltr\">\u672a\u6765\uff0c\u76f8\u4fe1\u968f\u7740\u91c7\u7528\u66f4\u5927\u7684\u8bad\u7ec3\u6570\u636e\u96c6\uff0c\u66f4\u5f3a\u5927\u7684\u751f\u6210\u6a21\u578b\u548c\u66f4\u591a\u5b9e\u9645\u5e94\u7528\u7684\u63a2\u7d22\uff0cChemFlow\u5c06\u5728\u5206\u5b50\u79d1\u5b66\u3001\u836f\u7269\u8bbe\u8ba1\u548c\u6750\u6599\u53d1\u73b0\u7b49\u9886\u57df\u5e26\u6765\u65b0\u7684\u673a\u9047\uff0c\u4fc3\u8fdb\u5316\u5b66\u7a7a\u95f4\u63a2\u7d22\u7684\u9ad8\u6548\u5316\u548c\u667a\u80fd\u5316\uff01<\/p>\n<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-10-14-9\" target=\"_blank\">\u5316\u5b66\u7a7a\u95f4\u5bfc\u822a\u4eea\uff1a\u6d41\u751f\u6210\u5f0fAI\u5f15\u5bfc\u5206\u5b50\u5c5e\u6027\u63a7\u5236<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u5316\u5b66\u7a7a\u95f4\u5bfc\u822a\u4eea\uff1a\u6d41\u751f\u6210 [&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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