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\u3002<\/p>\n<p>AI\u6280\u672f\u5229\u7528\u591a\u79cd\u6570\u636e\u6e90\uff0c\u5982\u836f\u7269\u7684\u5316\u5b66\u7ed3\u6784\u3001\u5206\u5b50\u63cf\u8ff0\u7b26\u3001\u836f\u7269\u9776\u70b9\u3001\u836f\u7269\u9014\u5f84\u3001\u836f\u7269\u6807\u7b7e\u3001\u836f\u7269\u6587\u732e\u3001\u836f\u7269\u6570\u636e\u5e93\u7b49\uff0c\u6765\u63d0\u53d6\u548c\u6574\u5408\u836f\u7269\u7684\u591a\u7ef4\u7279\u5f81\uff0c\u4ece\u800c\u5b9e\u73b0\u5bf9\u836f\u7269\u7684\u5168\u9762\u548c\u6df1\u5165\u7684\u7406\u89e3\u548c\u8868\u5f81\u3002<\/p>\n<p>AI\u6280\u672f\u4f7f\u7528\u591a\u79cd\u6a21\u578b\u548c\u7b97\u6cd5\uff0c\u5982\u795e\u7ecf\u7f51\u7edc\u3001\u56fe\u795e\u7ecf\u7f51\u7edc\u3001\u5377\u79ef\u795e\u7ecf\u7f51\u7edc\u3001\u5faa\u73af\u795e\u7ecf\u7f51\u7edc\u3001\u6ce8\u610f\u529b\u673a\u5236\u3001\u81ea\u7f16\u7801\u5668\u3001\u751f\u6210\u5bf9\u6297\u7f51\u7edc\u7b49\uff0c\u6765\u5efa\u7acb\u548c\u4f18\u5316\u836f\u7269\u7684\u9884\u6d4b\u6a21\u578b\uff0c\u4ece\u800c\u5b9e\u73b0\u5bf9DDI\u7684\u7cbe\u786e\u548c\u9ad8\u6548\u7684\u9884\u6d4b\u548c\u5206\u7c7b\u3002<\/p>\n<p>AI\u6280\u672f\u91c7\u7528\u591a\u79cd\u8bc4\u4f30\u548c\u9a8c\u8bc1\u65b9\u6cd5\uff0c\u5982\u51c6\u786e\u7387\u3001\u53ec\u56de\u7387\u3001\u7cbe\u786e\u7387\u3001F1\u5206\u6570\u3001AUC\u3001AUPR\u3001\u6df7\u6dc6\u77e9\u9635\u3001ROC\u66f2\u7ebf\u3001PR\u66f2\u7ebf\u3001\u914d\u5bf9t\u68c0\u9a8c\u3001\u65b9\u5dee\u5206\u6790\u7b49\uff0c\u6765\u8bc4\u4f30\u548c\u9a8c\u8bc1\u9884\u6d4b\u6a21\u578b\u7684\u6027\u80fd\u548c\u53ef\u9760\u6027\uff0c\u4ece\u800c\u5b9e\u73b0\u5bf9DDI\u7684\u5ba2\u89c2\u548c\u79d1\u5b66\u7684\u8bc4\u4ef7\u548c\u5206\u6790\u3002<\/p>\n<h3>\u65b9\u6cd5\u548c\u539f\u7406<\/h3>\n<p>\u591a\u6a21\u6001\u5377\u79ef\u795e\u7ecf\u7f51\u7edc (MCNN) \u662f\u4e00\u79cd\u80fd\u591f\u5904\u7406\u548c\u878d\u5408\u4e0d\u540c\u6a21\u6001\u6570\u636e\u7684\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u3002\u6a21\u6001\u662f\u6307\u6570\u636e\u7684\u7c7b\u578b\uff0c\u5982\u6587\u672c\u3001\u56fe\u50cf\u3001\u97f3\u9891\u3001\u89c6\u9891\u7b49\u3002\u4e0d\u540c\u6a21\u6001\u7684\u6570\u636e\u5305\u542b\u4e86\u4e0d\u540c\u7684\u4fe1\u606f\u548c\u7279\u5f81\uff0c\u901a\u8fc7\u6709\u6548\u5730\u7ed3\u5408\u5b83\u4eec\uff0c\u53ef\u4ee5\u5b9e\u73b0\u5bf9\u590d\u6742\u95ee\u9898\u7684\u66f4\u5168\u9762\u548c\u51c6\u786e\u7684\u7406\u89e3\u548c\u5206\u6790\u3002<\/p>\n<p>\u56fe1\uff1aDDI \u7684\u6846\u67b6\u67b6\u6784\u3002<\/p>\n<p>MCNN \u7684\u6838\u5fc3\u601d\u60f3\u662f\u4f7f\u7528\u591a\u5217\u5e76\u884c\u7684\u5377\u79ef\u795e\u7ecf\u7f51\u7edc (CNN) \u6765\u63d0\u53d6\u4e0d\u540c\u6a21\u6001\u6570\u636e\u7684\u7279\u5f81\uff0c\u5e76\u5c06\u5b83\u4eec\u878d\u5408\u4e3a\u4e00\u4e2a\u7edf\u4e00\u7684\u8f93\u51fa\u3002\u6bcf\u5217 CNN \u7684\u5377\u79ef\u6838\u5927\u5c0f\u4e0d\u540c\uff0c\u4ee5\u9002\u5e94\u4e0d\u540c\u6a21\u6001\u6570\u636e\u7684\u7279\u5f81\u5c3a\u5ea6\u3002MCNN \u53ef\u4ee5\u6839\u636e\u4e0d\u540c\u7684\u4efb\u52a1\u548c\u6570\u636e\u96c6\uff0c\u7075\u6d3b\u5730\u8bbe\u8ba1\u4e0d\u540c\u7684\u7f51\u7edc\u7ed3\u6784\u548c\u53c2\u6570\u3002<\/p>\n<p>\u8bba\u6587\u4f5c\u8005\u7684\u65b9\u6cd5\u662f\u57fa\u4e8e MCNN \u7684 DDI \u9884\u6d4b\u65b9\u6cd5\uff0c\u8be5\u65b9\u6cd5\u5229\u7528\u4e86\u836f\u7269\u7684\u5316\u5b66\u7ed3\u6784\u3001\u9176\u3001\u9014\u5f84\u548c\u9776\u70b9\u7b49\u7279\u5f81\uff0c\u4ee5\u53ca\u57fa\u4e8e Jaccard \u76f8\u4f3c\u5ea6\u7684\u76f8\u4f3c\u5ea6\u77e9\u9635\uff0c\u6765\u9884\u6d4b 65 \u79cd\u4e0d\u540c\u7684 DDI \u76f8\u5173\u4e8b\u4ef6\u3002\u8bba\u6587\u4f5c\u8005\u7684\u65b9\u6cd5\u7684\u5177\u4f53\u6b65\u9aa4\u548c\u7ec6\u8282\u5982\u4e0b\uff1a<\/p>\n<p>\u7b2c\u4e00\u6b65\uff0c\u63d0\u53d6\u836f\u7269\u7279\u5f81\u3002\u8bba\u6587\u4f5c\u8005\u4ece DrugBank \u6570\u636e\u5e93\u4e2d\u83b7\u53d6\u4e86 572 \u79cd\u836f\u7269\u7684\u4fe1\u606f\uff0c\u5305\u62ec\u5b83\u4eec\u7684\u5316\u5b66\u7ed3\u6784\uff08\u4ee5 SMILES \u8868\u793a\uff09\u3001\u9176\u3001\u9014\u5f84\u548c\u9776\u70b9\u7b49\u3002\u8bba\u6587\u4f5c\u8005\u4f7f\u7528\u7f16\u7801\u5c42\u5c06\u6bcf\u79cd\u836f\u7269\u7684\u4fe1\u606f\u8f6c\u6362\u4e3a\u4e00\u4e2a\u4f4d\u5411\u91cf\uff0c\u5176\u4e2d 1 \u8868\u793a\u836f\u7269\u4e2d\u5b58\u5728\u8be5\u5316\u5408\u7269\uff0c0 \u8868\u793a\u4e0d\u5b58\u5728\u8be5\u5316\u5408\u7269\u3002\u4f8b\u5982\uff0c\u9176\u53ef\u4ee5\u7531 202 \u7ef4\u7684\u4f4d\u5411\u91cf\u8868\u793a\uff0c\u9776\u70b9\u53ef\u4ee5\u7531 1162 \u7ef4\u7684\u4f4d\u5411\u91cf\u8868\u793a\uff0c\u5316\u5b66\u5b50\u7ed3\u6784\u53ef\u4ee5\u7531 808 \u7ef4\u7684\u4f4d\u5411\u91cf\u8868\u793a\u3002<\/p>\n<p>\u7b2c\u4e8c\u6b65\uff0c\u8ba1\u7b97\u836f\u7269\u5bf9\u7684\u76f8\u4f3c\u6027\u3002\u8bba\u6587\u4f5c\u8005\u4f7f\u7528 Jaccard \u76f8\u4f3c\u5ea6\u6765\u8ba1\u7b97\u6bcf\u5bf9\u836f\u7269\u4e4b\u95f4\u7684\u76f8\u4f3c\u6027\uff0c\u8be5\u76f8\u4f3c\u5ea6\u662f\u6307\u4e24\u4e2a\u96c6\u5408\u7684\u4ea4\u96c6\u4e0e\u5e76\u96c6\u7684\u6bd4\u503c\u3002\u8bba\u6587\u4f5c\u8005\u5c06\u6bcf\u79cd\u836f\u7269\u7684\u4f4d\u5411\u91cf\u89c6\u4e3a\u4e00\u4e2a\u96c6\u5408\uff0c\u7136\u540e\u8ba1\u7b97\u5b83\u4eec\u7684\u4ea4\u96c6\u548c\u5e76\u96c6\u7684\u5927\u5c0f\uff0c\u4ece\u800c\u5f97\u5230\u76f8\u4f3c\u5ea6\u77e9\u9635\u3002\u76f8\u4f3c\u5ea6\u77e9\u9635\u7684\u5927\u5c0f\u4e3a 572 x 572\uff0c\u5176\u4e2d\u6bcf\u4e2a\u5143\u7d20\u8868\u793a\u4e00\u5bf9\u836f\u7269\u7684\u76f8\u4f3c\u5ea6\uff0c\u8303\u56f4\u5728 0 \u5230 1 \u4e4b\u95f4\u3002\u76f8\u4f3c\u5ea6\u77e9\u9635\u53ef\u4ee5\u53cd\u6620\u836f\u7269\u4e4b\u95f4\u7684\u76f8\u4f3c\u6027\u548c\u5dee\u5f02\u6027\uff0c\u4ece\u800c\u6709\u52a9\u4e8e CNN \u5b66\u4e60\u836f\u7269\u7684\u7279\u5f81\u548c\u76f8\u4e92\u4f5c\u7528\u3002<\/p>\n<p>\u7b2c\u4e09\u6b65\uff0c\u6784\u5efa\u591a\u6a21\u6001 CNN \u7f51\u7edc\u3002\u8bba\u6587\u4f5c\u8005\u4f7f\u7528\u56db\u4e2a\u5e76\u884c\u7684 CNN \u5b50\u6a21\u578b\u6765\u5904\u7406\u4e0d\u540c\u7684\u836f\u7269\u7279\u5f81\uff0c\u5373\u5316\u5b66\u7ed3\u6784\u3001\u9176\u3001\u9014\u5f84\u548c\u9776\u70b9\u3002\u6bcf\u4e2a CNN \u5b50\u6a21\u578b\u7684\u7ed3\u6784\u5982\u4e0b\uff1a<\/p>\n<ul>\n<li>\u8f93\u5165\u5c42\uff1a\u63a5\u6536\u76f8\u4f3c\u5ea6\u77e9\u9635\u4f5c\u4e3a\u8f93\u5165\uff0c\u5927\u5c0f\u4e3a 572 x 572 x 1\u3002<\/li>\n<li>\u5377\u79ef\u5c42\uff1a\u4f7f\u7528\u4e0d\u540c\u7684\u5377\u79ef\u6838\u5927\u5c0f\u548c\u6ee4\u6ce2\u5668\u6570\u91cf\u6765\u63d0\u53d6\u7279\u5f81\uff0c\u4f8b\u5982\uff0c\u5316\u5b66\u7ed3\u6784\u4f7f\u7528 5 x 5 \u7684\u5377\u79ef\u6838\u548c 32 \u4e2a\u6ee4\u6ce2\u5668\uff0c\u9176\u4f7f\u7528 3 x 3 \u7684\u5377\u79ef\u6838\u548c 16 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