{"id":2038,"date":"2024-09-18T21:30:44","date_gmt":"2024-09-18T13:30:44","guid":{"rendered":"https:\/\/www.gnn.club\/?p=2038"},"modified":"2024-09-18T21:30:44","modified_gmt":"2024-09-18T13:30:44","slug":"%e5%9f%ba%e4%ba%8e%e5%9b%be%e7%a5%9e%e7%bb%8f%e7%bd%91%e7%bb%9c%e8%bf%9b%e8%a1%8c%e5%88%86%e5%ad%90%e6%b4%bb%e6%80%a7%e9%a2%84%e6%b5%8b","status":"publish","type":"post","link":"http:\/\/www.gnn.club\/?p=2038","title":{"rendered":"\u57fa\u4e8e\u56fe\u795e\u7ecf\u7f51\u7edc\u8fdb\u884c\u5206\u5b50\u6d3b\u6027\u9884\u6d4b"},"content":{"rendered":"\n<p>\u8be5\u9879\u76ee\u901a\u8fc7\u5229\u7528\u56fe\u795e\u7ecf\u7f51\u7edc\u6765\u89e3\u6790\u548c\u9884\u6d4b\u5316\u5b66\u5206\u5b50\u7ed3\u6784\u5bf9HIV\u7684\u6d3b\u6027\uff0c\u5c55\u793a\u4e86\u6df1\u5ea6\u5b66\u4e60\u5728\u836f\u7269\u53d1\u73b0\u9886\u57df\u7684\u5e94\u7528\u6f5c\u529b\u3002\u9879\u76ee\u7684\u6838\u5fc3\u662f\u5982\u4f55\u4ece\u5206\u5b50\u7ed3\u6784\u4e2d\u6709\u6548\u63d0\u53d6\u7279\u5f81\uff0c\u5e76\u5229\u7528\u8fd9\u4e9b\u7279\u5f81\u8fdb\u884c\u51c6\u786e\u7684\u6d3b\u6027\u9884\u6d4b\u3002\u901a\u8fc7\u89e3\u51b3\u6570\u636e\u4e0d\u5e73\u8861\u95ee\u9898\uff0c\u4ee5\u53ca\u4f18\u5316\u6a21\u578b\u7ed3\u6784\u548c\u53c2\u6570\uff0c\u8be5\u9879\u76ee\u65e8\u5728\u63d0\u9ad8\u9884\u6d4bHIV\u6d3b\u6027\u5316\u5408\u7269\u7684\u51c6\u786e\u6027\u3002\u4ee5\u4e0b\u662f\u5bf9\u9879\u76ee\u5404\u90e8\u5206\u7684\u66f4\u52a0\u8be6\u7ec6\u7684\u4ecb\u7ecd\uff1a<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u6570\u636e\u96c6\u4ecb\u7ecd<\/h2>\n\n\n\n<p>\u8be5\u6570\u636e\u96c6\u6e90\u81ea\u836f\u7269\u6cbb\u7597\u8ba1\u5212\uff08Drug Treatment Program, DTP\uff09\u7684\u6297HIV\u75c5\u6bd2\u7b5b\u9009\u9879\u76ee\uff0c\u6d89\u53ca\u8d85\u8fc740,000\u79cd\u5316\u5408\u7269\u5bf9HIV\u590d\u5236\u80fd\u529b\u7684\u6d4b\u8bd5\u3002\u8fd9\u4e9b\u5316\u5408\u7269\u7684\u7b5b\u9009\u7ed3\u679c\u88ab\u5206\u4e3a\u4e09\u4e2a\u7c7b\u522b\uff1a<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\u786e\u8ba4\u65e0\u6d3b\u6027\uff08CI\uff09<\/li>\n\n\n\n<li>\u786e\u8ba4\u6709\u6d3b\u6027\uff08CA\uff09<\/li>\n\n\n\n<li>\u786e\u8ba4\u4e2d\u7b49\u6d3b\u6027\uff08CM\uff09<\/li>\n<\/ul>\n\n\n\n<p>\u4e3a\u4e86\u7b80\u5316\u5206\u6790\uff0c\u9879\u76ee\u5c06\u540e\u4e24\u7c7b\uff08CA\u548cCM\uff09\u5408\u5e76\uff0c\u5f62\u6210\u4e00\u4e2a\u4e8c\u5206\u7c7b\u95ee\u9898\uff1a\u65e0\u6d3b\u6027\uff08CI\uff09\u4e0e\u6709\u6d3b\u6027\uff08CA\u548cCM\uff09\u3002\u539f\u59cb\u6570\u636e\u5305\u542bSMILES\u683c\u5f0f\u7684\u5206\u5b50\u7ed3\u6784\uff0c\u4ee5\u53ca\u4e0e\u8fd9\u4e9b\u7ed3\u6784\u76f8\u5173\u7684\u6d3b\u6027\u6807\u7b7e\u3002<\/p>\n\n\n\n<p>\u8bad\u7ec3\u96c6\u793a\u4f8b\u5982\u4e0b\uff1a<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"253\" src=\"https:\/\/gnnclub-1311496010.cos.ap-beijing.myqcloud.com\/wp-content\/uploads\/2024\/09\/20240918213021900-1024x253.png\" alt=\"\" class=\"wp-image-2041\" srcset=\"https:\/\/gnnclub-1311496010.cos.ap-beijing.myqcloud.com\/wp-content\/uploads\/2024\/09\/20240918213021900-1024x253.png 1024w, https:\/\/gnnclub-1311496010.cos.ap-beijing.myqcloud.com\/wp-content\/uploads\/2024\/09\/20240918213021900-300x74.png 300w, https:\/\/gnnclub-1311496010.cos.ap-beijing.myqcloud.com\/wp-content\/uploads\/2024\/09\/20240918213021900-768x189.png 768w, https:\/\/gnnclub-1311496010.cos.ap-beijing.myqcloud.com\/wp-content\/uploads\/2024\/09\/20240918213021900.png 1322w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\">\u9879\u76ee\u7ed3\u6784\u548c\u6587\u4ef6<\/h2>\n\n\n\n<h4 class=\"wp-block-heading\">3.1 config.py<\/h4>\n\n\n\n<p>\u8be5\u6587\u4ef6\u5305\u542b\u6a21\u578b\u6784\u5efa\u548c\u8bad\u7ec3\u6240\u9700\u7684\u5404\u79cd\u8d85\u53c2\u6570\u3002\u9879\u76ee\u4e2d\u91c7\u7528\u4e86\u57fa\u4e8e\u8d1d\u53f6\u65af\u7684\u8d85\u53c2\u6570\u4f18\u5316\u7b56\u7565\uff0c\u901a\u8fc7\u201cmango\u201d\u5e93\u5728\u7ed9\u5b9a\u7684\u53c2\u6570\u7a7a\u95f4\u5185\u641c\u7d22\u6700\u4f18\u7684\u53c2\u6570\u7ec4\u5408\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">3.2 dataset.py<\/h4>\n\n\n\n<p>\u8fd9\u4e2a\u811a\u672c\u57fa\u4e8etorch_geometric\u5305\u6269\u5c55\u4e86Dataset\u7c7b\u3002\u901a\u8fc7\u4f7f\u7528rdkit\u5e93\u7684Chem\u5305\u7684<code>Chem.MolFromSmiles<\/code>\u51fd\u6570\u8ba1\u7b97\u5206\u5b50\u7684\u6027\u8d28\uff0c\u8fd9\u4e9b\u6027\u8d28\u88ab\u4f5c\u4e3a\u7279\u5f81\u8f93\u5165\u5230\u56fe\u795e\u7ecf\u7f51\u7edc\u4e2d\u8fdb\u884c\u8ba1\u7b97\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">3.3 dataset_featurer.py<\/h4>\n\n\n\n<p>\u8fd9\u662f<code>dataset.py<\/code>\u7684\u7b80\u5316\u7248\uff0c\u5176\u529f\u80fd\u662f\u7528deepchem\u5e93\u4e2d\u7684<code>feat.MolGraphConvFeaturizer<\/code>\u51fd\u6570\u6765\u83b7\u53d6\u5206\u5b50\u7279\u5f81\uff0c\u66ff\u4ee3\u4e86<code>dataset.py<\/code>\u4e2d\u7684\u76f8\u5173\u529f\u80fd\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">3.4 model.py<\/h4>\n\n\n\n<p>\u6a21\u578b\u6784\u5efa\u90e8\u5206\u91c7\u7528\u4e86\u57fa\u4e8e\u6ce8\u610f\u529b\u673a\u5236\u7684\u56fe\u5377\u79ef\u5c42\u3001Topk\u6c60\u5316\u5c42\u548c\u5168\u5c40\u6c60\u5316\u5c42\u6765\u63d0\u53d6\u7279\u5f81\u3002\u7136\u540e\uff0c\u8fd9\u4e9b\u7279\u5f81\u88ab\u8f93\u5165\u5230\u4e09\u5c42\u5168\u8fde\u63a5\u5c42\uff0c\u4ee5\u751f\u6210\u6700\u7ec8\u7684\u9884\u6d4b\u7ed3\u679c\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">3.5 oversampling_data.py<\/h4>\n\n\n\n<p>\u7531\u4e8eHIV\u6570\u636e\u96c6\u5728\u6d3b\u6027\u548c\u65e0\u6d3b\u6027\u5206\u5b50\u6570\u91cf\u4e0a\u5b58\u5728\u4e0d\u5e73\u8861\uff0c\u8be5\u811a\u672c\u901a\u8fc7\u5bf9\u6d3b\u6027\u5206\u5b50\u8fdb\u884c\u8fc7\u91c7\u6837\u6765\u51cf\u5c11\u8fd9\u79cd\u4e0d\u5e73\u8861\u7684\u5f71\u54cd\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">3.6 train.py<\/h4>\n\n\n\n<p>\u8be5\u811a\u672c\u8d1f\u8d23\u6a21\u578b\u7684\u8bad\u7ec3\u3001\u9a8c\u8bc1\u548c\u4fdd\u5b58\u3002\u5b83\u8fd8\u5305\u62ec\u4f7f\u7528sklearn\u5e93\u6765\u8ba1\u7b97\u51c6\u786e\u7387\u3001\u7cbe\u786e\u7387\u3001\u53ec\u56de\u7387\u548cF1\u5206\u6570\u7b49\u8bc4\u4f30\u6307\u6807\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">3.7 utils.py<\/h4>\n\n\n\n<p>\u8fd9\u4e2a\u811a\u672c\u63d0\u4f9b\u4e86\u4e00\u7cfb\u5217\u8f85\u52a9\u529f\u80fd\uff0c\u6bd4\u5982\u52a0\u8f7dsmiles\u5b57\u7b26\u4e32\u5230rdkit\u5206\u5b50\u5bf9\u8c61\uff0c\u4ee5\u53ca\u5c06smiles\u5b57\u7b26\u4e32\u8f6c\u6362\u4e3a\u56fe\u5f62\u8868\u793a\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u9879\u76ee\u8d44\u6e90\u4e0b\u8f7d<\/h2>\n\n\n\n<div class=\"wp-block-file\"><a id=\"wp-block-file--media-0ff94964-616f-42cb-81fe-5db3d58f9bf8\" href=\"https:\/\/gnnclub-1311496010.cos.ap-beijing.myqcloud.com\/wp-content\/uploads\/2024\/09\/20240918212644794.zip\">Graphical-neural-networks-to-solve-molecular-problems-main<\/a><a href=\"https:\/\/gnnclub-1311496010.cos.ap-beijing.myqcloud.com\/wp-content\/uploads\/2024\/09\/20240918212644794.zip\" class=\"wp-block-file__button wp-element-button\" download 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[&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":2040,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-2038","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-uncategorized"],"_links":{"self":[{"href":"http:\/\/www.gnn.club\/index.php?rest_route=\/wp\/v2\/posts\/2038","targetHints":{"allow":["GET"]}}],"collection":[{"href":"http:\/\/www.gnn.club\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www.gnn.club\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www.gnn.club\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/www.gnn.club\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=2038"}],"version-history":[{"count":1,"href":"http:\/\/www.gnn.club\/index.php?rest_route=\/wp\/v2\/posts\/2038\/revisions"}],"predecessor-version":[{"id":2042,"href":"http:\/\/www.gnn.club\/index.php?rest_route=\/wp\/v2\/posts\/2038\/revisions\/2042"}],"wp:featuredmedia":[{"embeddable":true,"href":"http:\/\/www.gnn.club\/index.php?rest_route=\/wp\/v2\/media\/2040"}],"wp:attachment":[{"href":"http:\/\/www.gnn.club\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=2038"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.gnn.club\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=2038"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.gnn.club\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=2038"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}