{"id":1322,"date":"2025-06-24T20:27:00","date_gmt":"2025-06-24T12:27:00","guid":{"rendered":"http:\/\/www.applicationsofllm.com\/?p=1322"},"modified":"2025-09-17T20:28:45","modified_gmt":"2025-09-17T12:28:45","slug":"ai%e5%88%86%e5%ad%90%e5%8a%a8%e5%8a%9b%e5%ad%a6%ef%bc%8c6-3%e4%b8%87%e6%9d%a1%e8%bd%a8%e8%bf%b9%e9%87%8d%e5%a1%91%e8%8d%af%e7%89%a9%e4%ba%b2%e5%92%8c%e5%8a%9b%e9%a2%84%e6%b5%8b%ef%bc%8c%e8%b6%85","status":"publish","type":"post","link":"http:\/\/www.applicationsofllm.com\/index.php\/2025\/06\/24\/ai%e5%88%86%e5%ad%90%e5%8a%a8%e5%8a%9b%e5%ad%a6%ef%bc%8c6-3%e4%b8%87%e6%9d%a1%e8%bd%a8%e8%bf%b9%e9%87%8d%e5%a1%91%e8%8d%af%e7%89%a9%e4%ba%b2%e5%92%8c%e5%8a%9b%e9%a2%84%e6%b5%8b%ef%bc%8c%e8%b6%85\/","title":{"rendered":"AI+\u5206\u5b50\u52a8\u529b\u5b66\uff0c6.3\u4e07\u6761\u8f68\u8ff9\u91cd\u5851\u836f\u7269\u4eb2\u548c\u529b\u9884\u6d4b\uff0c\u8d85\u5927\u89c4\u6a21\u86cb\u767d-\u914d\u4f53\u4eb2\u548c\u529b\u6570\u636e\u96c6\u6765\u4e86"},"content":{"rendered":"\n<p>\u73b0\u5b9e\u91cc\uff0c\u5206\u5b50\u662f\u4e0d\u65ad\u8fd0\u52a8\u7684\uff0c\u5b83\u4eec\u7684\u76f8\u9047\u4e0e\u7ed3\u5408\u50cf\u662f\u4e00\u90e8\u52a8\u6001\u7535\u5f71\uff0c\u800c\u8fd9\u4e5f\u5c31\u4e3a\u836f\u7269\u7814\u53d1\u5e26\u6765\u4e86\u8270\u5de8\u7684\u6311\u6218\uff1a\u73b0\u6709\u65b9\u6cd5\u5bf9\u8fd9\u79cd\u590d\u6742\u8fd0\u52a8\u89c6\u800c\u4e0d\u89c1\uff0c\u6a21\u578b\u5728\u201c\u6807\u51c6\u57fa\u51c6\u201d\u4e0a\u770b\u4f3c\u6210\u7ee9\u6590\u7136\uff0c\u5374\u5f80\u5f80\u5728\u771f\u5b9e\u836f\u7269\u573a\u666f\u4e0b\u5931\u7075\u3002<\/p>\n\n\n\n<p>\u4eb2\u548c\u529b\u9884\u6d4b\u6a21\u578b\u5927\u591a\u4f9d\u8d56\u516c\u5f00\u6570\u636e\u96c6 PDBbind\uff0c\u5176\u4e2d\u7ea6 2 \u4e07\u4e2a\u590d\u5408\u7269\u7ed3\u6784\u6210\u4e86 AI \u7684\u8bad\u7ec3\u6559\u6750\u3002\u4f46\u8fd9\u7c7b\u8bad\u7ec3\u5b58\u5728\u660e\u663e\u300c\u4fe1\u606f\u6cc4\u6f0f\u300d\uff1a\u6a21\u578b\u53ef\u80fd\u5b66\u4f1a\u7684\u662f\u6570\u636e\u96c6\u7684\u7279\u5f81\uff0c\u800c\u975e\u771f\u5b9e\u7684\u7269\u7406\u89c4\u5f8b\u3002<\/p>\n\n\n\n<p>\u4e3a\u6b64\uff0c\u6765\u81ea\u6cd5\u56fd\u5965\u5c14\u826f\u5927\u5b66\uff08Universit\u00e9 d\u2019Orl\u00e9ans\uff09\u7684\u7814\u7a76\u56e2\u961f\u5f15\u5165\u4e86<strong>\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff08MD\uff09<\/strong>\u3002\u8fd9\u79cd\u65b9\u6cd5\u80fd\u5728\u539f\u5b50\u5c42\u9762\u8ffd\u8e2a\u86cb\u767d\u4e0e\u914d\u4f53\u7684\u8fd0\u52a8\uff0c\u83b7\u5f97\u6570\u5341\u7eb3\u79d2\u751a\u81f3\u66f4\u957f\u65f6\u95f4\u7684\u8f68\u8ff9\u3002<\/p>\n\n\n\n<p>\u4ed6\u4eec\u7684\u7814\u7a76\u4ee5\u300cSpatio-temporal learning from molecular dynamics simulations for protein-ligand binding affinity prediction\u300d\u4e3a\u9898\uff0c\u4e8e 2025 \u5e74 8 \u6708 19 \u65e5\u53d1\u5e03\u5728\u300aBioinformatics\u300b\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"413\" src=\"http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-513-1024x413.jpg\" alt=\"\" class=\"wp-image-1325\" srcset=\"http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-513-1024x413.jpg 1024w, http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-513-300x121.jpg 300w, http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-513-768x310.jpg 768w, http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-513.jpg 1107w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p><strong>\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/academic.oup.com\/bioinformatics\/advance-article\/doi\/10.1093\/bioinformatics\/btaf429\/8238154<\/strong><\/p>\n\n\n\n<p><strong>\u4e24\u6761\u8f68\u8ff9\u9f50\u5934\u5e76\u8fdb<\/strong><\/p>\n\n\n\n<p>\u51c6\u786e\u9884\u6d4b\u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u662f\u836f\u7269\u8bbe\u8ba1\u7684\u4e00\u4e2a\u4e3b\u8981\u76ee\u6807\u3002\u4f46\u4ece\u76ee\u524d\u53d1\u5e03\u7684\u6a21\u578b\u6765\u770b\uff0c\u5b83\u4eec\u5bf9\u6027\u80fd\u7684\u9884\u8bc4\u4f30\u90fd\u76f8\u5f53\u4e50\u89c2\uff0c\u5e94\u7528\u4e8e\u65b0\u7684\u6216\u8005\u66f4\u590d\u6742\u7684\u6d4b\u8bd5\u96c6\u7684\u65f6\u5019\uff0c\u96be\u514d\u4f1a\u56e0\u4e3a\u6cdb\u5316\u6027\u8f83\u4f4e\u5bfc\u81f4\u9650\u5236\u4f7f\u7528\u3002<\/p>\n\n\n\n<p>\u6240\u4ee5\uff0c\u7814\u7a76\u56e2\u961f\u5c31\u63d0\u51fa\u4e86\u4e24\u79cd\u878d\u5408 MD \u4e0e\u6df1\u5ea6\u5b66\u4e60\u7684\u7b56\u7565\u3002<\/p>\n\n\n\n<p>\u7b2c\u4e00\u6761\u662f<strong>\u6570\u636e\u589e\u5f3a\u8def\u7ebf<\/strong>\uff1a\u4ece\u5206\u5b50\u52a8\u529b\u5b66\u8f68\u8ff9\u4e2d\u62bd\u53d6\u5e27\uff0c\u6269\u5145\u8bad\u7ec3\u6570\u636e\u3002\u7814\u7a76\u8005\u6784\u5efa\u4e86\u4e00\u4e2a\u5168\u65b0\u7684\u6570\u636e\u96c6\u2014\u2014<strong>MDbind<\/strong>\uff0c\u6db5\u76d6&nbsp;<strong>6300 <\/strong><strong>\u4e2a\u86cb\u767d-\u914d\u4f53\u590d\u5408\u7269\uff0c\u6bcf\u4e2a\u8dd1 10 \u6b21 10 ns \u6a21\u62df\uff0c\u603b\u8ba1 63,000 \u6bb5\u8f68\u8ff9<\/strong>\u3002\u4ece\u8fd9\u4e9b\u8f68\u8ff9\u91cc\u62bd\u5e27\uff0c\u5c31\u80fd\u628a\u539f\u672c\u4e0d\u8db3 2 \u4e07\u7684\u6837\u672c\u6269\u5c55\u5230\u6570\u767e\u4e07\u3002<\/p>\n\n\n\n<p>\u8be5\u65b9\u6848\u7684\u76ee\u6807\u4e4b\u4e00\u662f\u4f7f DL \u6a21\u578b\u80fd\u591f\u533a\u5206\u9ad8\u4eb2\u548c\u529b\u548c\u4f4e\u4eb2\u548c\u529b\u914d\u4f53\u4e4b\u95f4\u7684\u5dee\u5f02\uff0c\u5e76\u6355\u83b7\u5b83\u4eec\u76f8\u4e92\u4f5c\u7528\u7684\u53d8\u5316\uff0c\u800c\u5927\u591a\u6570\u5728\u9759\u6001\u5355\u4e00 3D \u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\u4e0a\u8bad\u7ec3\u7684\u6a21\u578b\u5e38\u5e38\u65e0\u6cd5\u6355\u6349\u5230\u8fd9\u4e9b\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"584\" src=\"http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-512-1024x584.jpg\" alt=\"\" class=\"wp-image-1324\" srcset=\"http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-512-1024x584.jpg 1024w, http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-512-300x171.jpg 300w, http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-512-768x438.jpg 768w, http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-512.jpg 1108w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p>\u56fe 1\uff1a\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u3002<\/p>\n\n\n\n<p>\u7b2c\u4e8c\u6761\u662f<strong>\u65f6\u7a7a\u5b66\u4e60\u8def\u7ebf<\/strong>\uff1a\u8ba9\u6a21\u578b\u76f4\u63a5\u5b66\u4e60\u6574\u6bb5\u8f68\u8ff9\u3002\u7814\u7a76\u56e2\u961f\u8bbe\u8ba1\u4e86&nbsp;<strong>Timenucy<\/strong><strong>\uff08\u57fa\u4e8e\u957f\u671f\u9012\u5f52\u795e\u7ecf\u7f51\u7edc LRCN\uff09<\/strong>&nbsp;\u4e0e&nbsp;<strong>Videonucy<\/strong><strong>\uff08\u57fa\u4e8e\u5377\u79ef\u957f\u77ed\u671f\u8bb0\u5fc6\u7f51\u7edc ConvLSTM\uff09<\/strong>\uff0c\u8fd9\u7c7b\u67b6\u6784\u80fd\u540c\u65f6\u6355\u6349\u7a7a\u95f4\u7ed3\u6784\u548c\u65f6\u95f4\u6f14\u5316\uff0c\u5206\u6790\u6a21\u62df\u7684\u6240\u6709\u5e27\u4ee5\u8fdb\u884c\u7ed3\u5408\u4eb2\u548c\u529b\u7684\u9884\u6d4b\u3002<\/p>\n\n\n\n<p>\u8fd9\u4e24\u8005\u5c06\u4f1a\u5728\u6574\u4e2a\u6a21\u62df\u4e2d\u8fdb\u884c\u8bad\u7ec3\uff0c\u4ece\u4f7f\u75283D\u8f93\u5165\u6570\u636e\u8fc7\u6e21\u5230\u4f7f\u75284D\u8f93\u5165\u6570\u636e\u3002\u4e24\u8005\u90fd\u5904\u7406\u6bcf\u4e2a\u539f\u5b50\u7684\u4fe1\u606f\uff0c\u5305\u62ec\u5b83\u4eec\u7684\u7279\u5f81\u548c\u4f4d\u7f6e\uff0c\u9488\u5bf9\u6a21\u62df\u7684\u6bcf\u4e00\u5e27\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1016\" height=\"1024\" src=\"http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-514-1016x1024.jpg\" alt=\"\" class=\"wp-image-1326\" srcset=\"http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-514-1016x1024.jpg 1016w, http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-514-298x300.jpg 298w, http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-514-150x150.jpg 150w, http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-514-768x774.jpg 768w, http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-514.jpg 1107w\" sizes=\"auto, (max-width: 1016px) 100vw, 1016px\" \/><\/figure>\n\n\n\n<p>\u56fe 2\uff1aTimenucy (A) \u548c Videonucy (B) \u7684\u5de5\u4f5c\u6d41\u7a0b\u3002<\/p>\n\n\n\n<p><strong>\u7528\u6570\u636e\u8bf4\u8bdd<\/strong><\/p>\n\n\n\n<p>\u5728\u7ecf\u5178\u57fa\u51c6&nbsp;<strong>PDBbind v2016 core <\/strong><strong>\u96c6\u5408<\/strong>\u4e0a\uff0c\u52a0\u5165 MD \u589e\u5e7f\u7684&nbsp;<strong>Densenucy <\/strong><strong>\u6a21\u578b<\/strong>\u53d6\u5f97\u4e86&nbsp;<strong>R\u22480.83<\/strong><strong>\uff0cRMSE\u22481.28<\/strong>&nbsp;\u7684\u8868\u73b0\u3002\u8fd9\u4e00\u6210\u7ee9\u4e0d\u4ec5\u8d85\u8d8a\u4e86\u65e0\u589e\u5e7f\u7684\u7248\u672c\uff0c\u4e5f\u660e\u663e\u4f18\u4e8e\u5386\u53f2\u4e0a\u7684\u5176\u4ed6\u6a21\u578b\u3002<\/p>\n\n\n\n<p>\u66f4\u4ee4\u4eba\u5174\u594b\u7684\u662f\u5728<strong>\u66f4\u63a5\u8fd1\u771f\u5b9e\u836f\u7269\u7814\u53d1\u7684\u5916\u90e8\u6d4b\u8bd5\u96c6<\/strong>\u4e0a\u2014\u2014\u5c24\u5176\u662f\u5305\u542b\u201c\u9661\u5ced\u6d3b\u6027\u5d16\u201d\u7684&nbsp;<strong>FEP <\/strong><strong>\u6570\u636e\u96c6<\/strong>\u3002\u5728\u8fd9\u7c7b\u573a\u666f\u4e2d\uff0c\u540c\u4e00\u9776\u70b9\u7684\u5206\u5b50\u5f80\u5f80\u56e0\u4e3a\u5fae\u5c0f\u7ed3\u6784\u5dee\u5f02\uff0c\u4eb2\u548c\u529b\u5c31\u4f1a\u9aa4\u5347\u6216\u9aa4\u964d\uff0c\u8003\u9a8c\u6a21\u578b\u7684\u6cdb\u5316\u80fd\u529b\u3002<\/p>\n\n\n\n<p><strong>p38 \u6fc0\u9176\u7c07<\/strong>\u4e0a\uff0c\u4f20\u7edf\u6a21\u578b KDEEP \u7684\u8868\u73b0\u662f R=0.36\u3001RMSE=1.57\uff1b\u800c Densenucy+MD \u589e\u5e7f\u63d0\u5347\u5230&nbsp;<strong>R=0.66<\/strong><strong>\u3001RMSE=0.62<\/strong>\u3002\u5728\u591a\u4e2a\u5176\u4ed6\u7c07\u4e2d\uff0c\u5e26 MD \u589e\u5e7f\u7684\u6a21\u578b\u666e\u904d\u8868\u73b0\u66f4\u7a33\u5065\u3002<\/p>\n\n\n\n<p>\u8868 1\uff1a\u6a21\u578b\u5728 PDBbind v.2016 \u6838\u5fc3\u96c6\u548c MDbind \u6d4b\u8bd5\u96c6\u4e0a\u7684\u6027\u80fd\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"554\" src=\"http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-515-1024x554.jpg\" alt=\"\" class=\"wp-image-1327\" srcset=\"http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-515-1024x554.jpg 1024w, http:\/\/www.applicationsofllm.com\/wp-content\/uploads\/2025\/09\/image-515-300x162.jpg 300w, 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