{"id":24003,"date":"2021-02-23T20:01:28","date_gmt":"2021-02-23T12:01:28","guid":{"rendered":"https:\/\/swarma.org\/?p=24003"},"modified":"2021-02-23T20:01:28","modified_gmt":"2021-02-23T12:01:28","slug":"%e7%a0%94%e7%a9%b6%e9%80%9f%e9%80%92%ef%bc%9agnn%e8%83%bd%e5%90%a6%e5%ad%a6%e4%b9%a0%e6%9b%b4%e5%a5%bd%e7%9a%84%e5%88%86%e5%ad%90%e8%a1%a8%e5%be%81%e7%94%a8%e4%ba%8e%e8%8d%af%e7%89%a9%e5%8f%91","status":"publish","type":"post","link":"https:\/\/swarma.org\/?p=24003","title":{"rendered":"\u7814\u7a76\u901f\u9012\uff1aGNN\u80fd\u5426\u5b66\u4e60\u66f4\u597d\u7684\u5206\u5b50\u8868\u5f81\u7528\u4e8e\u836f\u7269\u53d1\u73b0\uff1f"},"content":{"rendered":"


\u5bfc\u8bed

\u56fe\u795e\u7ecf\u7f51\u7edc(GNN, Graph neural networks)\u88ab\u8ba4\u4e3a\u662f\u4e00\u79cd\u7528\u4e8e\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u6709\u5438\u5f15\u529b\u7684\u5efa\u6a21\u65b9\u6cd5\uff0c\u8bb8\u591a\u7814\u7a76\u8868\u660e\uff0c\u4e0e\u4f20\u7edf\u7684\u57fa\u4e8e\u63cf\u8ff0\u7b26\u7684\u65b9\u6cd5\u76f8\u6bd4\uff0cGNN\u53ef\u4ee5\u4ea7\u751f\u66f4\u6709\u5e0c\u671b\u7684\u7ed3\u679c\u3002
DrugAI\u56e2\u961f | \u4f5c\u8005
DrugAI | \u6765\u6e90







\u56fe\u795e\u7ecf\u7f51\u7edc(GNN, Graph neural networks)\u88ab\u8ba4\u4e3a\u662f\u4e00\u79cd\u7528\u4e8e\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u6709\u5438\u5f15\u529b\u7684\u5efa\u6a21\u65b9\u6cd5\uff0c\u8bb8\u591a\u7814\u7a76\u8868\u660e\uff0c\u4e0e\u4f20\u7edf\u7684\u57fa\u4e8e\u63cf\u8ff0\u7b26\u7684\u65b9\u6cd5\u76f8\u6bd4\uff0cGNN\u53ef\u4ee5\u4ea7\u751f\u66f4\u6709\u5e0c\u671b\u7684\u7ed3\u679c\u3002\u8fd9\u9879\u7814\u7a76\u4e2d\uff0c\u57fa\u4e8e\u6db5\u76d6\u5404\u79cd\u5c5e\u6027\u768411\u4e2a\u516c\u5171\u6570\u636e\u96c6\uff0c\u7531\u516b\u79cd\u673a\u5668\u5b66\u4e60(ML)\u7b97\u6cd5\u5f00\u53d1\u7684\u9884\u6d4b\u6a21\u578b\u7684\u9884\u6d4b\u80fd\u529b\u548c\u8ba1\u7b97\u6548\u7387\uff0c\u5305\u62ec\u56db\u4e2a\u57fa\u4e8e\u63cf\u8ff0\u7b26\u7684\u6a21\u578b(SVM\uff0cXGBoost\uff0cRF\u548cDNN)\u4ee5\u53ca\u5e7f\u6cdb\u6d4b\u8bd5\u548c\u6bd4\u8f83\u4e86\u56db\u4e2a\u57fa\u4e8e\u56fe\u7684\u6a21\u578b(GCN\uff0cGAT\uff0cMPNN\u548cAttentive FP)\u3002





\u7531\u4e8eGNN\u5177\u6709\u81ea\u52a8\u5b66\u4e60\u5206\u5b50\u8868\u793a\u7684\u80fd\u529b\uff0c\u56e0\u6b64\u5728\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u4e2d\u5f15\u8d77\u4e86\u6781\u5927\u7684\u5174\u8da3\u3002\u5230\u76ee\u524d\u4e3a\u6b62\uff0c\u5927\u591a\u6570\u7814\u7a76\u4f3c\u4e4e\u5f97\u51fa\u7ed3\u8bba\uff1aGNN\u6bd4\u4f20\u7edf\u7684\u57fa\u4e8e\u63cf\u8ff0\u7b26\u7684\u6a21\u578b\u66f4\u6709\u5e0c\u671b\u3002\u8fd9\u9879\u7814\u7a76\u4e2d\uff0c\u7814\u7a76\u4eba\u5458\u8bc1\u660e\u4e86\u5728\u9884\u6d4b\u51c6\u786e\u6027\u548c\u8ba1\u7b97\u6548\u7387\u65b9\u9762\uff0c\u57fa\u4e8e\u63cf\u8ff0\u7b26\u7684\u6a21\u578b\u5728\u9884\u6d4b\u5404\u79cd\u5206\u5b50\u6027\u8d28\u65b9\u9762\u5e73\u5747\u4f18\u4e8e\u57fa\u4e8e\u56fe\u7684\u6a21\u578b\u3002SVM\u901a\u5e38\u4e3a\u56de\u5f52\u4efb\u52a1\u63d0\u4f9b\u6700\u4f73\u9884\u6d4b\u3002XGBoost\u548cRF\u90fd\u53ef\u4ee5\u4e3a\u5206\u7c7b\u4efb\u52a1\u63d0\u4f9b\u53ef\u9760\u7684\u9884\u6d4b\uff0c\u800c\u57fa\u4e8e\u56fe\u7684\u65b9\u6cd5\uff08\u4f8b\u5982GCN\u548cAttentive FP\uff09\u53ef\u4ee5\u5728\u4e00\u90e8\u5206\u8f83\u5927\u6216\u591a\u4efb\u52a1\u7684\u6570\u636e\u96c6\u4e0a\u63d0\u4f9b\u51fa\u8272\u7684\u6027\u80fd\u3002\u8ba1\u7b97\u6548\u7387\u65b9\u9762\uff0cXGBoost\u548cRF\u5177\u6709\u5feb\u901f\u7684\u53ef\u8ba1\u7b97\u6027\uff0c\u5373\u4f7f\u5bf9\u4e8e\u5927\u578b\u6570\u636e\u96c6\u4e5f\u53ea\u9700\u51e0\u79d2\u949f\u5373\u53ef\u8bad\u7ec3\u6a21\u578b\u3002\u800c\u4e14\uff0c\u57fa\u4e8e\u63cf\u8ff0\u7b26\u7684\u6a21\u578b\u53ef\u4ee5\u901a\u8fc7SHAP\u65b9\u6cd5\u5f88\u597d\u5730\u89e3\u91ca\u3002\u6700\u540e\uff0c\u4f7f\u7528\u673a\u5668\u5b66\u4e60\u6a21\u578b\u5bf9HIV\u8fdb\u884cVS\u7814\u7a76\uff0c\u7ed3\u679c\u8868\u660e\uff0c\u4e0d\u540c\u7684ML\u7b97\u6cd5\u53ef\u63d0\u4f9b\u591a\u79cdVS\u6982\u51b5\u3002\u603b\u4e4b\uff0c\u7814\u7a76\u4eba\u5458\u7684\u7814\u7a76\u8868\u660e\uff0c\u5728\u9884\u6d4b\u51c6\u786e\u6027\uff0c\u53ef\u8ba1\u7b97\u6027\u548c\u53ef\u89e3\u91ca\u6027\u65b9\u9762\uff0c\u57fa\u4e8e\u63cf\u8ff0\u7b26\u7684\u6a21\u578b\u80fd\u591f\u5b9e\u73b0\u4e0e\u9ad8\u5ea6\u590d\u6742\u548c\u4e13\u4e1a\u7684\u57fa\u4e8e\u56fe\u7684\u6a21\u578b\u66f4\u597d\u6216\u76f8\u5f53\u7684\u9884\u6d4b\u3002

<\/p>\n

\u53c2\u8003\u8d44\u6599:
Jiang, D., Wu, Z., Hsieh, CY. et al. Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models. J Cheminform 13, 12 (2021). 

https:\/\/doi.org\/10.1186\/s13321-020-00479-8<\/p>\n

\u590d\u6742\u79d1\u5b66\u6700\u65b0\u8bba\u6587


\u96c6\u667a\u6591\u56fe\u9876\u520a\u8bba\u6587\u901f\u9012\u680f\u76ee\u4e0a\u7ebf\u4ee5\u6765\uff0c\u6301\u7eed\u6536\u5f55\u6765\u81eaNature\u3001Science\u7b49\u9876\u520a\u7684\u6700\u65b0\u8bba\u6587\uff0c\u8ffd\u8e2a\u590d\u6742\u7cfb\u7edf\u3001\u7f51\u7edc\u79d1\u5b66\u3001\u8ba1\u7b97\u793e\u4f1a\u79d1\u5b66\u7b49\u9886\u57df\u7684\u524d\u6cbf\u8fdb\u5c55\u3002\u73b0\u5728\u6b63\u5f0f\u63a8\u51fa\u8ba2\u9605\u529f\u80fd\uff0c\u6bcf\u5468\u901a\u8fc7\u5fae\u4fe1\u670d\u52a1\u53f7\u300c\u96c6\u667a\u6591\u56fe\u300d\u63a8\u9001\u8bba\u6587\u4fe1\u606f\u3002\u626b\u63cf\u4e0b\u65b9\u4e8c\u7ef4\u7801\u5373\u53ef\u4e00\u952e\u8ba2\u9605\uff1a



\u63a8\u8350\u9605\u8bfb
\u56fe\u795e\u7ecf\u7f51\u7edc\u524d\u6cbf\u7efc\u8ff0\uff1a\u52a8\u6001\u56fe\u7f51\u7edc<\/a>

\u7ea4\u7ef4\u4e1b\u7406\u8bba\u89e3\u51b3\u795e\u7ecf\u7f51\u7edc\u7684\u201c\u707e\u96be\u6027\u9057\u5fd8\u201d\u95ee\u9898<\/a>

\u56fe\u7f51\u7edc\u6df1\u5ea6\u89e3\u6790\uff1a\u4e3a\u4ec0\u4e48\u8bf4\u56fe\u7f51\u7edc\u662f AI \u7684\u672a\u6765\uff1f<\/a>
\u52a0\u5165\u96c6\u667a\uff0c\u4e00\u8d77\u590d\u6742\uff01<\/a><\/p>\n

\u70b9\u51fb\u201c\u9605\u8bfb\u539f\u6587\u201d\uff0c\u8ffd\u8e2a\u590d\u6742\u79d1\u5b66\u9876\u520a\u8bba\u6587 <\/div>\n","protected":false},"excerpt":{"rendered":"

\u5bfc\u8bed\u56fe\u795e\u7ecf\u7f51\u7edc(GNN, Graph neural networks)\u88ab\u8ba4\u4e3a\u662f\u4e00\u79cd\u7528\u4e8e\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u6709\u5438\u5f15\u529b\u7684\u5efa\u6a21\u65b9\u6cd5\uff0c\u8bb8\u591a\u7814\u7a76\u8868\u660e\uff0c\u4e0e\u4f20\u7edf\u7684\u57fa\u4e8e\u63cf\u8ff0\u7b26\u7684\u65b9\u6cd5\u76f8\u6bd4\uff0cGNN\u53ef\u4ee5\u4ea7\u751f\u66f4\u6709\u5e0c\u671b\u7684\u7ed3\u679c\u3002DrugAI\u56e2\u961f | \u4f5c\u8005DrugAI | \u6765\u6e90\u56fe\u795e\u7ecf\u7f51\u7edc(GNN, Graph neu…<\/p>\n","protected":false},"author":1,"featured_media":23998,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":[],"categories":[1],"tags":[],"special":[],"_links":{"self":[{"href":"https:\/\/swarma.org\/index.php?rest_route=\/wp\/v2\/posts\/24003"}],"collection":[{"href":"https:\/\/swarma.org\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/swarma.org\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/swarma.org\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/swarma.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=24003"}],"version-history":[{"count":0,"href":"https:\/\/swarma.org\/index.php?rest_route=\/wp\/v2\/posts\/24003\/revisions"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/swarma.org\/index.php?rest_route=\/wp\/v2\/media\/23998"}],"wp:attachment":[{"href":"https:\/\/swarma.org\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=24003"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/swarma.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=24003"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/swarma.org\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=24003"},{"taxonomy":"special","embeddable":true,"href":"https:\/\/swarma.org\/index.php?rest_route=%2Fwp%2Fv2%2Fspecial&post=24003"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}