{"id":39375,"date":"2025-03-13T02:02:23","date_gmt":"2025-03-12T18:02:23","guid":{"rendered":"https:\/\/17aitech.com\/?p=39375"},"modified":"2025-03-13T02:02:23","modified_gmt":"2025-03-12T18:02:23","slug":"%e5%8a%a0%e9%80%9f%e7%b2%be%e5%87%86%e5%8c%bb%e7%96%97%ef%bc%8c%e5%bc%80%e6%ba%90gnn%e5%ae%9e%e7%8e%b0%e5%88%86%e5%ad%90%e7%b2%be%e5%87%86%e5%bb%ba%e6%a8%a1%ef%bc%8c%e8%b4%a8%e8%b0%b1%e8%af%86","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=39375","title":{"rendered":"\u52a0\u901f\u7cbe\u51c6\u533b\u7597\uff0c\u5f00\u6e90GNN\u5b9e\u73b0\u5206\u5b50\u7cbe\u51c6\u5efa\u6a21\uff0c\u8d28\u8c31\u8bc6\u522b\u51c6\u786e\u7387\u63d0\u5347\u81f349%"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u52a0\u901f\u7cbe\u51c6\u533b\u7597\uff0c\u5f00\u6e90GNN\u5b9e\u73b0\u5206\u5b50\u7cbe\u51c6\u5efa\u6a21\uff0c\u8d28\u8c31\u8bc6\u522b\u51c6\u786e\u7387\u63d0\u5347\u81f349%<\/a><\/p>\n

<\/a><\/section>\n

\u7f16\u8f91\u4e28&<\/p>\n

\u975e\u9776\u5411\u4ee3\u8c22\u7ec4\u5b66\u5728\u63a8\u8fdb\u7cbe\u51c6\u533b\u5b66\u548c\u751f\u7269\u6807\u5fd7\u7269\u53d1\u73b0\u65b9\u9762\u524d\u666f\u5e7f\u9614\u3002\u7531\u4e8e\u8c31\u56fe\u53c2\u6bd4\u5e93\u7684\u4e0d\u5b8c\u6574\uff0c\u4ece\u4e32\u8054\u8d28\u8c31\u4e2d\u9274\u5b9a\u5316\u5408\u7269\u5728\u5f53\u524d\u4ecd\u662f\u4e00\u9879\u9887\u6709\u6311\u6218\u7684\u4efb\u52a1\u3002<\/p>\n

\u4e3a\u4e86\u5e94\u5bf9\u8fd9\u9879\u6311\u6218\uff0c\u5fb7\u56fd\u8054\u90a6\u6750\u6599\u7814\u7a76\u4e0e\u6d4b\u8bd5\u7814\u7a76\u6240\uff08BAM\uff09\u4e0e\u67cf\u6797\u81ea\u7531\u5927\u5b66\u7684\u4e00\u652f\u56e2\u961f\u63d0\u51fa\u4e86 FIORA\uff0c\u8fd9\u662f\u4e00\u79cd\u65e8\u5728\u6a21\u62df\u4e32\u8054\u8d28\u8c31\u7684\u5f00\u6e90\u56fe\u795e\u7ecf\u7f51\u7edc<\/mark><\/mark>\u3002\u5229\u7528\u952e\u7684\u5206\u5b50\u90bb\u57df\uff0c\u8be5\u6a21\u578b\u53ef\u4ee5\u5b66\u4e60\u65ad\u88c2\u6a21\u5f0f\u5e76\u63a8\u5bfc\u51fa\u788e\u79bb\u5b50\u6982\u7387\u3002<\/p>\n

FIORA \u4e0d\u4ec5\u5728\u9884\u6d4b\u8d28\u91cf\u4e0a\u8d85\u8d8a\u4e86\u6700\u5148\u8fdb\u7684\u788e\u88c2\u7b97\u6cd5 ICEBERG \u548c CFM-ID\uff0c\u800c\u4e14\u8fd8\u6709\u52a9\u4e8e\u9884\u6d4b\u5176\u4ed6\u7279\u5f81\uff0c\u4f8b\u5982\u4fdd\u7559\u65f6\u95f4\u548c\u78b0\u649e\u622a\u9762\u3002\u5229\u7528 GPU \u52a0\u901f\uff0cFIORA \u80fd\u591f\u5feb\u901f\u9a8c\u8bc1\u63a8\u5b9a\u7684\u5316\u5408\u7269\u6ce8\u91ca\uff0c\u5e76\u901a\u8fc7\u9ad8\u8d28\u91cf\u9884\u6d4b\u5927\u89c4\u6a21\u6269\u5c55\u5149\u8c31\u53c2\u8003\u5e93\u3002<\/p>\n

\u8fd9\u9879\u7814\u7a76\u4ee5\u300cFIORA: Local neighborhood-based prediction of compound mass spectra from single fragmentation events\u300d\u4e3a\u9898\uff0c\u4e8e 2025 \u5e74 3 \u6708 7 \u65e5\u520a\u767b\u4e8e\u300aNature Communications\u300b\u3002<\/p>\n

<\/a><\/section>\n

FIORA<\/strong><\/p>\n

\u5728\u8fc7\u53bb\u7684\u5341\u591a\u5e74\u4e2d\uff0c\u975e\u9776\u5411\u4ee3\u8c22\u7ec4\u5b66\u7684\u8fdb\u5c55\u53d7\u5230\u9ad8\u8d28\u91cf\u53c2\u8003\u5149\u8c31\u7a00\u7f3a\u7684\u9650\u5236\u30022016 \u5e74\u7684 CASMI \u6311\u6218\u8d5b\u663e\u793a\uff0c\u5728\u6ce8\u91ca\u4ee5\u524d\u672a\u77e5\u5316\u5408\u7269\u7684\u8c31\u56fe\u65f6\uff0c\u8ba1\u7b97\u673a\u6a21\u62df\u65b9\u6cd5\u7684\u53ec\u56de\u7387\u4ec5\u4e3a 34%\uff1b2022 \u5e74\u7684\u6311\u6218\u8d5b\u4e2d\uff0c\u8bc6\u522b\u7387\u751a\u81f3\u6ca1\u6709\u8fbe\u5230 30%\u3002<\/p>\n

\u8bb8\u591a\u5c0f\u961f\u5c1d\u8bd5\u4ece\u5206\u5b50\u7ed3\u6784\u6784\u5efa\u7406\u8bba\u4ea7\u7269\u79bb\u5b50\u8c31\u4f5c\u4e3a\u53c2\u8003\uff0c\u4ee5\u6b64\u6765\u6269\u5c55\u516c\u5171\u5149\u8c31\u5e93\u3002\u7531\u4e8e\u7f3a\u5c11\u9ad8\u8d28\u91cf\u7684\u8bad\u7ec3\u6570\u636e\uff0c\u5fc5\u987b\u8981\u5bf9\u7b97\u6cd5\u8fdb\u884c\u5f7b\u5e95\u8bc4\u4f30\uff0c\u4ee5\u786e\u5b9a\u5b83\u4eec\u5bf9\u4ee5\u524d\u672a\u53c2\u8003\u6216\u672a\u89c1\u8fc7\u7684\u4ee3\u8c22\u7269\u7684\u6709\u6548\u6027\u3002<\/p>\n

\u952e\u89e3\u79bb\u662f\u5316\u5408\u7269\u788e\u88c2\u80cc\u540e\u7684\u4e00\u4e2a\u5173\u952e\u6982\u5ff5\uff0c\u56e0\u4e3a\u5171\u4ef7\u952e\u5728 MS\/MS \u8fc7\u7a0b\u4e2d\u88ab\u88c2\u89e3\uff0c\u4ea7\u751f\u51fa\u73b0\u5728\u8d28\u8c31\u4e2d\u7684\u788e\u79bb\u5b50\u3002\u8ba1\u7b97\u673a\u788e\u88c2\u7b97\u6cd5\u8bc6\u522b\u5206\u5b50\u7ed3\u6784\u4e2d\u7684\u65ad\u70b9\uff0c\u5e76\u4f7f\u7528\u8fd9\u4e9b\u65ad\u70b9\u6765\u4f30\u7b97\u79bb\u5b50\u6982\u7387\u548c\u5cf0\u5f3a\u5ea6\uff0c\u6700\u540e\u8f93\u51fa\u6a21\u62df\u8d28\u8c31\u3002<\/p>\n

<\/a><\/section>\n

\u56fe 1\uff1a\u5b9e\u9a8c\u6027 MS\/MS \u788e\u88c2\u4e0e\u8ba1\u7b97\u673a\u788e\u88c2\u5de5\u4f5c\u6d41\u7a0b\u7684\u6bd4\u8f83\u793a\u610f\u56fe\u3002\uff08\u56fe\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

FIORA \u7684\u4e0e\u4f17\u4e0d\u540c\u4e4b\u5904\u5728\u4e8e\u81f4\u529b\u4e8e\u901a\u8fc7\u5176\u5c40\u90e8\u5206\u5b50\u90bb\u57df\u8868\u8fbe\u6bcf\u4e2a\u952e\u88c2\u89e3\u3002\u8fd9\u4e0e\u8bb8\u591a\u6700\u65b0\u7b97\u6cd5\u4e2d\u6839\u636e\u5206\u5b50\u7684\u6c47\u603b\u8868\u793a\u9884\u6d4b MS\/MS \u8c31\u56fe\u6216\u5b8c\u6574\u7247\u6bb5\u96c6\u7684\u5178\u578b\u65b9\u6cd5\u4e0d\u540c\u3002\u5b83\u80fd\u6839\u636e\u5176\u5468\u56f4\u7684\u5206\u5b50\u7ed3\u6784\u72ec\u7acb\u8bc4\u4f30\u952e\u89e3\u79bb\u4e8b\u4ef6\uff0c\u66f4\u76f4\u63a5\u5730\u6a21\u62df MS \u7684\u7269\u7406\u788e\u88c2\u8fc7\u7a0b\uff0c\u5176\u5c06\u788e\u7247\u79bb\u5b50\u9884\u6d4b\u6b63\u5f0f\u5316\u4e3a\u5206\u5b50\u7ed3\u6784\u56fe\u4e2d\u7684\u8fb9\u7f18\u7ea7\u9884\u6d4b\u4efb\u52a1\u3002<\/p>\n

\u8be5\u6a21\u578b\u5145\u5206\u5229\u7528\u4e86\u9ad8\u6027\u80fd GPU\uff0c\u5e76\u5728\u5176\u51b3\u7b56\u8fc7\u7a0b\u4e2d\u975e\u5e38\u5f3a\u8c03\u53ef\u89e3\u91ca\u6027\u3002\u5b83\u53ef\u4f30\u8ba1\u4fdd\u7559\u65f6\u95f4\uff08RT\uff09\u548c\u78b0\u649e\u622a\u9762\uff08CCS\uff09\uff0c\u8fd9\u4e3a\u57fa\u4e8e MS \u7684\u5316\u5408\u7269\u9274\u5b9a\u589e\u52a0\u4e86\u66f4\u591a\u7ef4\u5ea6\uff0c\u662f\u5149\u8c31\u9884\u6d4b\u8f6f\u4ef6\u7684\u771f\u6b63\u539f\u521b\u8865\u5145\u3002<\/p>\n

\u4e0e\u6027\u80fd\u6700\u597d\u7684\u65b9\u6cd5 CFM-ID \u548c ICEBERG \u5bf9\u6027\u80fd\u8fdb\u884c\u57fa\u51c6<\/mark>\u6d4b\u8bd5\uff0cFIORA \u5b66\u4e60\u788e\u88c2\u6a21\u5f0f\u76f8\u5bf9\u72ec\u7acb\u4e8e\u8bad\u7ec3\u96c6\u548c\u672a\u77e5\u5316\u5408\u7269\u4e4b\u95f4\u7684\u7ed3\u6784\u76f8\u4f3c\u6027\u3002\u8fd9\u786e\u4fdd\u4e86\u5bf9\u771f\u6b63\u672a\u77e5\u7ed3\u6784\u8fdb\u884c\u5efa\u6a21\u7684\u9ad8\u5ea6\u6cdb\u5316\u6027\uff0c\u5e76\u4e3a\u5149\u8c31\u7279\u5f81\u9884\u6d4b\u5960\u5b9a\u4e86\u57fa\u7840\u3002<\/p>\n

\u56e2\u961f\u627f\u8bfa\uff0cFIORA \u5b8c\u5168\u5f00\u6e90\uff0c\u5176\u53ef\u4ee5\u5728 GitHub \u4e0a\u514d\u8d39\u83b7\u5f97\u3002<\/p>\n

\u76f8\u5173\u94fe\u63a5\uff1ahttps:\/\/github.com\/BAMeScience\/fiora<\/p>\n

\u65b9\u6cd5\u6982\u8ff0<\/strong><\/p>\n

FIORA \u7684\u6838\u5fc3\u601d\u60f3\u662f\u901a\u8fc7\u9884\u6d4b\u4e32\u8054 MS \u788e\u88c2\u8fc7\u7a0b\u4e2d\u53d1\u751f\u7684\u5206\u5b50\u952e\u65ad\u88c2\u6765\u95f4\u63a5\u9884\u6d4b\u8d28\u8c31\u3002\u56e2\u961f\u91c7\u7528 GNN \u6765\u5b66\u4e60\u5206\u5b50\u7684\u9690\u85cf\u8868\u793a\uff0c\u5e76\u5c06\u952e\u65ad\u88c2\u4f5c\u4e3a\u8fb9\u7f18\u6027\u8d28\u9884\u6d4b\u4efb\u52a1\u3002\u6a21\u578b\u8003\u8651\u4e86\u6bcf\u4e2a\u952e\u7684\u5c40\u90e8\u90bb\u57df\uff0c\u4ece\u800c\u5229\u7528\u4e86\u4e0e\u7834\u8bd1\u788e\u88c2\u4e8b\u4ef6\u548c\u79bb\u5b50\u91cd\u6392\u76f8\u5173\u7684\u63a5\u8fd1\u5b8c\u6574\u7684\u5316\u5b66\u8868\u793a\u3002<\/p>\n

\u968f\u540e\uff0cFIORA \u5c06 MS\/MS \u4fe1\u53f7\u5efa\u6a21\u4e3a\u5355\u952e\u89e3\u79bb\u540e\u9884\u6d4b\u7247\u6bb5\u4ea7\u7269\u7684\u6982\u7387\u5206\u5e03<\/mark>\u3002\u901a\u8fc7\u795e\u7ecf\u7f51\u7edc<\/mark>\u5b50\u6a21\u5757\u5b66\u4e60 RT \u548c CCS \u503c\uff0c\u4f7f\u7528\u5206\u5b50\u56fe\u5d4c\u5165\uff0cFIORA \u63d0\u4f9b\u4e86\u591a\u4e2a MS\/MS \u7279\u5f81\u7ef4\u5ea6\u6765\u5339\u914d\u5b9e\u9a8c\u6570\u636e\uff0c\u53ef\u7528\u4e8e\u6539\u8fdb\u5316\u5408\u7269\u9274\u5b9a\u3002<\/p>\n

FIORA \u4e0d\u5c40\u9650\u4e8e\u5355\u4e00\u6a21\u578b\u67b6\u6784\uff0c\u5c55\u73b0\u4e86\u591a\u529f\u80fd\u6027\u3002\u5176\u6a21\u5757\u5316\u8bbe\u8ba1\u5141\u8bb8\u591a\u4e2a\u9884\u6d4b\u76ee\u6807\u548c\u8f7b\u677e\u96c6\u6210\u4e0d\u540c\u7684\u6df1\u5ea6\u5b66\u4e60<\/mark>\u67b6\u6784\u3002<\/p>\n

\u5bf9\u4e8e\u6d4b\u8bd5\u62c6\u5206\u3001MSnLib \u548c CASMI 16 \u6570\u636e\u96c6\uff0cFIORA \u9884\u6d4b\u7684 MS\/MS \u8c31\u56fe\u4e0e\u53c2\u8003\u6d4b\u8bd5\u8c31\u56fe\u7684\u4e2d\u4f4d\u4f59\u5f26\u76f8\u4f3c\u5ea6\u6700\u9ad8\uff0c\u6bd4\u7b2c\u4e8c\u540d\u9ad8\u51fa 10% \u81f3 49%\u3002\u8fd9\u53ef\u80fd\u4e0e\u56fe\u5377\u79ef\u7f51\u7edc<\/mark>\uff08GCN\uff09\u548c\u5173\u7cfb\u56fe\u5377\u79ef\u7f51\u7edc<\/mark>\uff08RGCN\uff09\u7684\u6027\u80fd\u4f18\u4e8e\u57fa\u4e8e\u6ce8\u610f\u529b\u7684\u7f51\u7edc\u6709\u5173\u3002<\/p>\n

<\/a><\/section>\n

\u56fe 2\uff1a\u5404\u79cd GNN \u67b6\u6784\u7684\u5149\u8c31\u9884\u6d4b\u6027\u80fd\u3002\uff08\u56fe\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u6f14\u793a\u4e0e\u6d4b\u8bd5<\/strong><\/p>\n

\u5bf9\u4e8e\u4e0e\u8bad\u7ec3\u96c6\u5177\u6709\u4e2d\u5230\u9ad8\u5ea6\u7ed3\u6784\u76f8\u4f3c\u6027\u7684\u5316\u5408\u7269\uff08Tanimoto \u8bc4\u5206\u5728 0.6 \u5230 1 \u4e4b\u95f4\uff09\uff0cFIORA \u7684\u9884\u6d4b\u8d28\u91cf\u4fdd\u6301\u7a33\u5b9a\uff0c\u4e2d\u4f4d\u4f59\u5f26\u76f8\u4f3c\u5ea6\u4e3a 0.8 \u53ca\u4ee5\u4e0a\u3002\u5f53\u8fd9\u4e2a\u8bc4\u5206\u4f4d\u4e8e 0.2-0.3 \u65f6\uff0c FIORA \u5728\u63a8\u5e7f\u5230\u4e0d\u719f\u6089\u7684\u7ed3\u6784\u65f6\u6027\u80fd\u4ecd\u7136\u7a33\u5065\u3002<\/p>\n

<\/a><\/section>\n

\u56fe 3\uff1a\u6d4b\u8bd5\u5316\u5408\u7269\u4e0e\u8bad\u7ec3\u5316\u5408\u7269\u7684\u7ed3\u6784\u76f8\u4f3c\u6027\u533a\u95f4\u7684\u4f59\u5f26\u76f8\u4f3c\u6027<\/mark>\u3002\uff08\u56fe\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

FIORA \u53ef\u4ee5\u5f88\u597d\u5730\u63a8\u5e7f\u5230\u7ed3\u6784\u4e0a\u4e0d\u540c\u7684\u5316\u5408\u7269\uff0c\u4f46 FIORA \u76f8\u6bd4\u4e8e ICEBERG \u7684\u6539\u5584\u4e0d\u592a\u660e\u663e\u3002\u5728\u4e0d\u540c\u5316\u5408\u7269\u7c7b\u522b\u7684\u9884\u6d4b\u4e2d\uff0cFIORA \u7684\u9884\u6d4b\u8d28\u91cf\u66f4\u52a0\u7a33\u5b9a\u3002<\/p>\n

<\/a><\/section>\n

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