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<\/h1>\n\n\n\n

\u4e00\u3001\u5f15\u8a00<\/strong><\/p>\n\n\n\n

\u672c\u6587\u7684\u9898\u76ee\u662f\u201cIntegrating transformers and many-objective optimization for drug design\u201d\uff0c\u53d1\u8868\u4e8e\u300aBMC Bioinformatics\u300b\u6742\u5fd7\u3002\u6587\u7ae0\u63d0\u51fa\u4e86\u4e00\u79cd\u5c06Transformer\u548c\u591a\u76ee\u6807\u4f18\u5316\u76f8\u7ed3\u5408\u7684\u836f\u7269\u8bbe\u8ba1\u6846\u67b6\uff0c\u901a\u8fc7\u6bd4\u8f83\u4e0d\u540c\u7684Transformer\u6a21\u578b\u548c\u591a\u76ee\u6807\u4f18\u5316\u7b97\u6cd5\uff0c\u5c55\u793a\u4e86\u8be5\u6846\u67b6\u5728\u836f\u7269\u8bbe\u8ba1\u4e2d\u7684\u6f5c\u529b\u3002<\/p>\n\n\n\n

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    \n
  1. \u5982\u4f55\u5229\u7528Transformer\u6a21\u578b\u8fdb\u884c\u5206\u5b50\u751f\u6210\uff1f<\/li>\n\n\n\n
  2. \u5982\u4f55\u9009\u62e9\u6700\u4f18\u7684\u591a\u76ee\u6807\u4f18\u5316\u7b97\u6cd5\u6765\u8bbe\u8ba1\u836f\u7269\uff1f<\/li>\n\n\n\n
  3. \u5982\u4f55\u5c06Transformer\u6a21\u578b\u4e0e\u591a\u76ee\u6807\u4f18\u5316\u7b97\u6cd5\u76f8\u7ed3\u5408\uff0c\u4ee5\u63d0\u9ad8\u836f\u7269\u8bbe\u8ba1\u7684\u6548\u7387\u548c\u6548\u679c\uff1f<\/li>\n<\/ol>\n\n\n\n

    \u56db\u3001\u521b\u65b0\u70b9<\/strong><\/p>\n\n\n\n

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      \n
    1. \u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8eTransformer\u7684\u5206\u5b50\u751f\u6210\u6a21\u578b\uff0c\u901a\u8fc7\u5bf9\u6bd4\u5b66\u4e60\u548c\u975e\u5bf9\u6bd4\u5b66\u4e60\u4e24\u79cd\u53d8\u4f53\u7684ReLSO\u6a21\u578b\u4ee5\u53caFragNet\u6a21\u578b\uff0c\u7814\u7a76\u4e86\u6f5c\u5728Transformer\u6a21\u578b\u5728\u5206\u5b50\u751f\u6210\u4e2d\u7684\u6027\u80fd\uff0c\u5e76\u786e\u5b9a\u4e86\u7528\u4e8e\u5206\u5b50\u4f18\u5316\u7684\u6700\u4f73\u6f5c\u5728\u5206\u5b50\u8868\u793a\u6a21\u578b\u3002<\/li>\n\n\n\n
    2. \u5f15\u5165\u4e86\u516d\u79cd\u57fa\u4e8e\u8fdb\u5316\u7b97\u6cd5\u548c\u7c92\u5b50\u7fa4\u4f18\u5316\u7684\u591a\u76ee\u6807\u5143\u542f\u53d1\u5f0f\u7b97\u6cd5\uff0c\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1\u4efb\u52a1\uff0c\u5e76\u5bf9\u8fd9\u4e9b\u7b97\u6cd5\u8fdb\u884c\u4e86\u6bd4\u8f83\u548c\u5206\u6790\uff0c\u4ee5\u627e\u5230\u6ee1\u8db3\u591a\u4e2a\u76ee\u6807\u7684\u9ad8\u8d28\u91cf\u836f\u7269\u5019\u9009\u7269\u3002<\/li>\n\n\n\n
    3. \u63d0\u51fa\u4e86\u4e00\u79cd\u5c06ADMET\u9884\u6d4b\u3001\u5206\u5b50\u5bf9\u63a5\u548c\u591a\u76ee\u6807\u5143\u542f\u53d1\u5f0f\u7b97\u6cd5\u4e0e\u5206\u5b50\u751f\u6210\u6a21\u578b\u76f8\u7ed3\u5408\u7684\u836f\u7269\u8bbe\u8ba1\u7cfb\u7edf\uff0c\u8be5\u7cfb\u7edf\u80fd\u591f\u5904\u7406\u591a\u4e2a\u76f8\u4e92\u51b2\u7a81\u548c\u76f8\u4e92\u5173\u8054\u7684\u76ee\u6807\uff0c\u751f\u6210\u4e00\u7ec4\u4ee3\u8868\u76ee\u6807\u4e4b\u95f4\u6743\u8861\u7684\u9ad8\u8d28\u91cf\u836f\u7269\u5019\u9009\u7269\u3002<\/li>\n\n\n\n
    4. \u672c\u6587\u662f\u7b2c\u4e00\u4e2a\u5168\u9762\u8bc4\u4f30\u591a\u76ee\u6807\u8ba1\u7b97\u667a\u80fd\u7b97\u6cd5\u5728\u836f\u7269\u8bbe\u8ba1\u95ee\u9898\u4e2d\u7684\u6027\u80fd\u7684\u7814\u7a76\uff0c\u5e76\u4e14\u662f\u7b2c\u4e00\u4e2a\u5c06\u591a\u76ee\u6807\u8ba1\u7b97\u667a\u80fd\u7b97\u6cd5\u6574\u5408\u5230\u751f\u6210\u6027Transformer\u7684\u6f5c\u5728\u7a7a\u95f4\u4e2d\u7684\u7814\u7a76\uff0c\u540c\u65f6\u4f7f\u7528\u4e86\u4e0eADMET\u76f8\u5173\u7684\u76ee\u6807\u548c\u7ed3\u5408\u4eb2\u548c\u529b\u4f5c\u4e3a\u76ee\u6807\u3002<\/li>\n<\/ol>\n\n\n\n

      \u4e94\u3001\u6570\u636e\u548c\u4ee3\u7801<\/strong><\/p>\n\n\n\n

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      \u516d\u3001\u7ed3\u679c\u56fe<\/strong><\/p>\n\n\n\n

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      \u4e03\u3001\u6587\u7ae0\u89e3\u8bfb<\/strong><\/p>\n\n\n\n

        \n
      1. \u9898\u76ee<\/strong>\uff1aIntegrating transformers and many-objective optimization for drug design\uff08\u5c06Transformer\u4e0e\u591a\u76ee\u6807\u4f18\u5316\u76f8\u7ed3\u5408\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1\uff09<\/li>\n\n\n\n
      2. \u53d1\u8868\u6742\u5fd7<\/strong>\uff1aBMC Bioinformatics<\/li>\n\n\n\n
      3. \u57fa\u91d1\u652f\u6301<\/strong>\uff1aThis work is supported in part by funds from (1) the AI for Design Challenge Program, National Research Council Canada (AI4D-108 to YL), and (2) the Discovery Grant Program, Natural Sciences and Engineering Research Council of Canada (RGPIN-2022-05418 to BOB and RGPIN-2021-03879 to YL).<\/li>\n\n\n\n
      4. \u4f5c\u8005\u548c\u4f5c\u8005\u4e4b\u95f4\u7684\u5206\u5de5<\/strong>\uff1aNA collected and processed the molecular data, implemented the algorithms, conducted the experiments, analyzed the results, and drafted the manuscript. JH provided feedback from the medicinal chemist\u2019s perspective. BOB and YL co-supervised NA and led this research. All authors proof-read and improved the writing of this manuscript.<\/li>\n\n\n\n
      5. \u7814\u7a76\u5185\u5bb9<\/strong>\uff1a\u672c\u6587\u63d0\u51fa\u4e86\u4e00\u79cd\u5c06Transformer\u548c\u591a\u76ee\u6807\u4f18\u5316\u76f8\u7ed3\u5408\u7684\u836f\u7269\u8bbe\u8ba1\u6846\u67b6\uff0c\u901a\u8fc7\u6bd4\u8f83\u4e0d\u540c\u7684Transformer\u6a21\u578b\u548c\u591a\u76ee\u6807\u4f18\u5316\u7b97\u6cd5\uff0c\u5c55\u793a\u4e86\u8be5\u6846\u67b6\u5728\u836f\u7269\u8bbe\u8ba1\u4e2d\u7684\u6f5c\u529b\u3002<\/li>\n\n\n\n
      6. \u7814\u7a76\u7ed3\u679c<\/strong>\uff1a\u672c\u6587\u7684\u7814\u7a76\u7ed3\u679c\u8868\u660e\uff0cReLSO\u6a21\u578b\u5728\u5206\u5b50\u751f\u6210\u4efb\u52a1\u4e2d\u8868\u73b0\u4f18\u4e8eFragNet\u6a21\u578b\uff0c\u80fd\u591f\u66f4\u597d\u5730\u63cf\u8ff0\u5206\u5b50\u7684\u7ed3\u6784\u548c\u6027\u8d28\u3002MOEA\/DD\u7b97\u6cd5\u5728\u836f\u7269\u8bbe\u8ba1\u4e2d\u8868\u73b0\u51fa\u4e86\u8f83\u597d\u7684\u6027\u80fd\uff0c\u80fd\u591f\u627e\u5230\u6ee1\u8db3\u591a\u4e2a\u76ee\u6807\u7684\u9ad8\u8d28\u91cf\u836f\u7269\u5019\u9009\u7269\u3002<\/li>\n\n\n\n
      7. \u7ed3\u8bba<\/strong>\uff1a\u672c\u6587\u63d0\u51fa\u7684\u57fa\u4e8eTransformer\u7684\u836f\u7269\u8bbe\u8ba1\u6846\u67b6\u53ef\u4ee5\u7528\u4e8e\u63cf\u8ff0\u5206\u5b50\u7684\u7ed3\u6784\u548c\u6027\u8d28\uff0c\u5e76\u5c06\u5176\u5e94\u7528\u4e8e\u8bc4\u4f30\u5206\u5b50\u4e4b\u95f4\u7684\u5173\u7cfb\u3002\u672a\u6765\u7684\u7814\u7a76\u53ef\u4ee5\u8fdb\u4e00\u6b65\u63a2\u7d22Transformer\u5728\u836f\u7269\u8bbe\u8ba1\u4e2d\u7684\u5e94\u7528\uff0c\u4ee5\u53ca\u5982\u4f55\u9009\u62e9\u6700\u4f18\u7684K\u503c\u3002<\/li>\n<\/ol>\n\n\n\n

        \u516b\u3001\u603b\u7ed3<\/strong><\/p>\n\n\n\n

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        \u4e00\u3001\u5f15\u8a00 \u672c\u6587\u7684\u9898\u76ee\u662f\u201cIntegrating transformers and many-objective […]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"","sticky":false,"template":"","format":"standard","meta":{"jetpack_post_was_ever_published":false,"_jetpack_newsletter_access":""},"categories":[1],"tags":[],"jetpack_featured_media_url":"","_links":{"self":[{"href":"http:\/\/www.biocloudservice.com\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/46749"}],"collection":[{"href":"http:\/\/www.biocloudservice.com\/wordpress\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www.biocloudservice.com\/wordpress\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www.biocloudservice.com\/wordpress\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/www.biocloudservice.com\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=46749"}],"version-history":[{"count":1,"href":"http:\/\/www.biocloudservice.com\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/46749\/revisions"}],"predecessor-version":[{"id":46750,"href":"http:\/\/www.biocloudservice.com\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/46749\/revisions\/46750"}],"wp:attachment":[{"href":"http:\/\/www.biocloudservice.com\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=46749"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.biocloudservice.com\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=46749"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.biocloudservice.com\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=46749"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}