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<\/a><\/p>\n

\u4f5c\u8005 | \u4f50\u6cbb\u4e9a\u7406\u5de5\u5b66\u9662\u738b\u6d69\u745e<\/p>\n

\u7f16\u8f91\u00a0|\u00a0ScienceAI<\/p>\n

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\u8be5\u7814\u7a76\u4ee5\u300aEfficient Evolutionary Search Over Chemical Space with Large Language Models<\/em>\u300b\u4e3a\u9898\uff0c\u4e8e 6 \u6708 23 \u65e5\u53d1\u5e03\u5728\u9884\u5370\u5e73\u53f0\u00a0arXix<\/em> \u4e0a\u3002<\/p>\n

<\/a><\/p>\n

\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/arxiv.org\/abs\/2406.16976<\/em><\/p>\n

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\u5206\u5b50\u8bed\u8a00\u589e\u5f3a\u8fdb\u5316\u4f18\u5316<\/strong><\/p>\n

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\u5b9e\u9a8c\u7ed3\u679c<\/strong><\/p>\n

\u6211\u4eec\u572818\u4e2a\u4efb\u52a1\u4e0a\u8bc4\u4f30\u4e86MOLLEO\u3002\u4efb\u52a1\u9009\u81eaPMO\u548cTDC\u57fa\u51c6<\/mark>\u6d4b\u8bd5\u548c\u6570\u636e\u5e93<\/mark>\uff0c\u53ef\u4ee5\u5206\u4e3a\u4ee5\u4e0b\u51e0\u7c7b\uff1a<\/p>\n

    \n
  1. \n\u57fa\u4e8e\u7ed3\u6784\u7684\u4f18\u5316\uff1a<\/strong>\u6839\u636e\u76ee\u6807\u7ed3\u6784\u4f18\u5316\u5206\u5b50\uff0c\u5305\u62ec\u57fa\u4e8e\u76ee\u6807\u5206\u5b50\u516c\u5f0f\u7684\u540c\u5206\u5f02\u6784\u4f53\u751f\u6210\uff08isomers_c9h10n2o2pf2cl\uff09\u548c\u4e24\u4e2a\u57fa\u4e8e\u5339\u914d\u6216\u907f\u514d\u9aa8\u67b6\u548c\u4e9a\u7ed3\u6784\u57fa\u5e8f\u7684\u4efb\u52a1\uff08deco_hop, scaffold_hop\uff09\u3002<\/li>\n
  2. \n\u57fa\u4e8e\u540d\u79f0\u7684\u4f18\u5316\uff1a<\/strong>\u5305\u62ec\u627e\u5230\u4e0e\u5df2\u77e5\u836f\u7269\u76f8\u4f3c\u7684\u5316\u5408\u7269\uff08mestranol_similarity, thiothixene_rediscovery\uff09\u548c\u4e09\u4e2a\u591a\u5c5e\u6027\u4f18\u5316\u4efb\u52a1\uff08MPO\uff09\uff0c\u8fd9\u4e9b\u4efb\u52a1\u5728\u91cd\u65b0\u53d1\u73b0\u836f\u7269\uff08\u5982Perindopril, Ranolazine, Sitagliptin\uff09\u7684\u540c\u65f6\u4f18\u5316\u5176\u4ed6\u5c5e\u6027\uff0c\u5982\u758f\u6c34\u6027\uff08LogP\uff09\u548c\u6e17\u900f\u6027\uff08TPSA\uff09\u3002\u5c3d\u7ba1\u8fd9\u4e9b\u4efb\u52a1\u4e3b\u8981\u6d89\u53ca\u91cd\u65b0\u53d1\u73b0\u73b0\u6709\u836f\u7269\u800c\u975e\u8bbe\u8ba1\u65b0\u5206\u5b50\uff0c\u4f46\u5b83\u4eec\u5c55\u793a\u4e86LLM\u5177\u6709\u57fa\u672c\u7684\u5316\u5b66\u4f18\u5316\u80fd\u529b\u3002<\/li>\n
  3. \n\u5c5e\u6027\u4f18\u5316<\/strong>\uff1a\u5305\u62ec\u7b80\u5355\u7684\u5c5e\u6027\u4f18\u5316\u4efb\u52a1QED\uff0c\u8861\u91cf\u5206\u5b50\u7684\u836f\u7269\u76f8\u4f3c\u6027\u3002\u7136\u540e\uff0c\u6211\u4eec\u5173\u6ce8PMO\u4e2d\u7684\u4e09\u4e2a\u4efb\u52a1\uff0c\u8861\u91cf\u5206\u5b50\u5bf9\u4ee5\u4e0b\u86cb\u767d\u8d28\u7684\u6d3b\u6027\uff1aDRD2\uff08\u591a\u5df4\u80fa\u53d7\u4f53D2\uff09\uff0cGSK3\u03b2\uff08\u7cd6\u539f\u5408\u9176\u6fc0\u9176-3\u03b2\uff09\uff0c\u548cJNK3\uff08c-Jun\u6c28\u57fa\u672b\u7aef\u6fc0\u9176-3\uff09\u3002\u6b64\u5916\uff0c\u6211\u4eec\u8fd8\u5305\u62ec\u4e86TDC\u4e2d\u7684\u4e09\u4e2a\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u63a5\u4efb\u52a1\uff08\u7ed3\u6784\u6027\u836f\u7269\u8bbe\u8ba1\uff09\uff0c\u8fd9\u4e9b\u4efb\u52a1\u6bd4\u7b80\u5355\u7684\u7269\u7406\u5316\u5b66\u6027\u8d28\u66f4\u63a5\u8fd1\u73b0\u5b9e\u4e16\u754c\u7684\u836f\u7269\u8bbe\u8ba1\u3002<\/li>\n<\/ol>\n

    \u4e3a\u4e86\u8bc4\u4f30\u6211\u4eec\u7684\u65b9\u6cd5\uff0c\u6211\u4eec\u6309\u7167PMO\u57fa\u51c6<\/mark>\u6d4b\u8bd5\u7684\u65b9\u6cd5\uff0c\u7efc\u5408\u8003\u8651\u4e86\u76ee\u6807\u503c\u548c\u8ba1\u7b97\u9884\u7b97\uff0c\u62a5\u544a\u4e86\u524dk\u4e2a\u5e73\u5747\u5c5e\u6027\u503c\u4e0e\u76ee\u6807\u51fd\u6570<\/mark>\u8c03\u7528\u6b21\u6570\u7684\u66f2\u7ebf\u4e0b\u9762\u79ef\uff08AUC top-k\uff09\u3002<\/p>\n

    \u4f5c\u4e3a\u5bf9\u6bd4\u57fa\u51c6<\/mark>\uff0c\u6211\u4eec\u4f7f\u7528\u4e86PMO\u57fa\u51c6<\/mark>\u6d4b\u8bd5\u4e2d\u7684\u9876\u7ea7\u6a21\u578b\uff0c\u5305\u62ec\u57fa\u4e8e\u5f3a\u5316\u5b66\u4e60<\/mark>\u7684REINVENT\u3001\u57fa\u7840\u8fdb\u5316\u7b97\u6cd5Graph-GA\u548c\u9ad8\u65af\u8fc7\u7a0b<\/mark>\u8d1d\u53f6\u65af\u4f18\u5316GP BO\u3002<\/p>\n

    <\/a><\/p>\n

    \u56fe\u793a\uff1a\u5355\u76ee\u6807\u4efb\u52a1\u7684Top-10 AUC\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

    \u6211\u4eec\u5728PMO\u768412\u9879\u4efb\u52a1\u4e2d\u8fdb\u884c\u4e86\u5355\u76ee\u6807\u4f18\u5316\u5b9e\u9a8c\uff0c\u7ed3\u679c\u4e0a\u8868\u6240\u793a\uff0c\u6211\u4eec\u62a5\u544a\u4e86\u6bcf\u9879\u4efb\u52a1\u7684AUC top-10 \u5f97\u5206\u4ee5\u53ca\u5404\u6a21\u578b\u7684\u603b\u4f53\u6392\u540d\u3002\u7ed3\u679c\u8868\u660e\uff0c\u4f7f\u7528\u4efb\u610f\u4e00\u4e2a\u5927\u578b\u8bed\u8a00\u6a21\u578b<\/mark>\uff08LLM\uff09\u4f5c\u4e3a\u9057\u4f20\u64cd\u4f5c\u7b26\uff0c\u90fd\u80fd\u63d0\u9ad8\u6027\u80fd\uff0c\u8d85\u8fc7\u9ed8\u8ba4\u7684Graph-GA\u548c\u5176\u4ed6\u6240\u6709\u57fa\u7ebf\u6a21\u578b\u3002<\/p>\n

    GPT-4\u572812\u9879\u4efb\u52a1\u4e2d\u67099\u9879\u8868\u73b0\u4f18\u4e8e\u6240\u6709\u6a21\u578b\uff0c\u5c55\u793a\u4e86\u5176\u4f5c\u4e3a\u4e00\u4e2a\u901a\u7528\u5927\u8bed\u8a00\u6a21\u578b<\/mark>\u5728\u5206\u5b50\u751f\u6210\u4e2d\u7684\u6709\u6548\u6027\u4e0e\u524d\u666f\u3002BioT5\u5728\u6240\u6709\u6d4b\u8bd5\u6a21\u578b\u4e2d\u53d6\u5f97\u4e86\u7b2c\u4e8c\u597d\u7684\u7ed3\u679c\uff0c\u603b\u5206\u63a5\u8fd1GPT-4\uff0c\u8bf4\u660e\u5728\u9886\u57df\u77e5\u8bc6\u4e0a\u8bad\u7ec3\u4e0e\u5fae\u8c03\u7684\u5c0f\u6a21\u578b\u5728MOLLEO\u4e2d\u4e5f\u6709\u5f88\u597d\u7684\u5e94\u7528\u524d\u666f\u3002<\/p>\n

    MOLSTM\u662f\u57fa\u4e8eCLIP\u6a21\u578b\u5728\u5206\u5b50\u7684\u81ea\u7136\u8bed\u8a00\u63cf\u8ff0\u548c\u5206\u5b50\u7684\u5316\u5b66\u5f0f\u4e0a\u5fae\u8c03\u7684\u5c0f\u6a21\u578b\uff0c\u6211\u4eec\u5728\u8fdb\u5316\u7b97\u6cd5\u4e2d\u5728\u76f8\u540c\u7684\u81ea\u7136\u8bed\u8a00\u63cf\u8ff0\u4e0a\u4f7f\u7528\u68af\u5ea6\u4e0b\u964d<\/mark>\u7b97\u6cd5\u6765\u4ea7\u751f\u4e0d\u540c\u7684\u65b0\u5206\u5b50\uff0c\u5b83\u7684\u8868\u73b0\u4e5f\u4f18\u4e8e\u5176\u4ed6\u7684\u57fa\u51c6<\/mark>\u65b9\u6cd5\u3002<\/p>\n

    <\/a><\/p>\n

    \u56fe\u793a\uff1aJNK3\u6291\u5236\u968f\u8fed\u4ee3\u6b21\u6570\u589e\u52a0\u800c\u51fa\u73b0\u7684\u7fa4\u4f53\u9002\u5e94\u5ea6\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

    \u4e3a\u4e86\u9a8c\u8bc1\u5c06LLM\u6574\u5408\u5230EA\u6846\u67b6\u4e2d\u7684\u6709\u6548\u6027\uff0c\u6211\u4eec\u5c55\u793a\u4e86\u521d\u59cb\u968f\u673a\u5206\u5b50\u6c60\u5728JNK3\u4efb\u52a1\u4e0a\u7684\u5f97\u5206\u5206\u5e03\u3002\u968f\u540e\uff0c\u6211\u4eec\u5bf9\u6c60\u4e2d\u7684\u6240\u6709\u5206\u5b50\u8fdb\u884c\u4e86\u4e00\u8f6e\u7f16\u8f91\uff0c\u5e76\u7ed8\u5236\u4e86\u7f16\u8f91\u540e\u5206\u5b50\u7684JNK3\u5f97\u5206\u5206\u5e03\u3002<\/p>\n

    \u7ed3\u679c\u8868\u660e\uff0c\u7ecf\u8fc7LLM\u7f16\u8f91\u540e\u7684\u5206\u5e03\u90fd\u7565\u5fae\u5411\u66f4\u9ad8\u7684\u5f97\u5206\u65b9\u5411\u504f\u79fb\uff0c\u8fd9\u8868\u660eLLM\u786e\u5b9e\u63d0\u4f9b\u4e86\u6709\u7528\u7684\u4fee\u6539\u3002\u7136\u800c\uff0c\u603b\u4f53\u76ee\u6807\u5f97\u5206\u4ecd\u7136\u8f83\u4f4e\uff0c\u56e0\u6b64\u5355\u6b65\u7f16\u8f91\u5e76\u4e0d\u8db3\u591f\uff0c\u5728\u8fd9\u91cc\u4f7f\u7528\u8fdb\u5316\u7b97\u6cd5\u8fdb\u884c\u8fed\u4ee3\u4f18\u5316\u662f\u5fc5\u8981\u7684\u3002<\/p>\n

    <\/a><\/p>\n

    \u56fe\u793a\uff1a\u4e0eDRD3\u3001EGFR\u6216\u817a\u82f7A2A\u53d7\u4f53\u86cb\u767d\u5bf9\u63a5\u65f6\u524d10\u4e2a\u5206\u5b50\u7684\u5e73\u5747\u5bf9\u63a5\u5f97\u5206\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

    \u9664\u4e86PMO\u4e2d\u768412\u4e2a\u5355\u76ee\u6807\u4f18\u5316\u4efb\u52a1\u5916\uff0c\u6211\u4eec\u8fd8\u5728\u66f4\u5177\u6311\u6218\u6027\u7684\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u63a5\u4efb\u52a1\u4e2d\u6d4b\u8bd5\u4e86MOLLEO\uff0c\u8fd9\u4e9b\u4efb\u52a1\u6bd4\u5355\u76ee\u6807\u4efb\u52a1\u66f4\u63a5\u8fd1\u4e8e\u73b0\u5b9e\u4e16\u754c\u4e2d\u7684\u5206\u5b50\u751f\u6210\u573a\u666f\u3002\u4e0a\u56fe\u662fMOLLEO\u548cGraph-GA\u7684\u524d\u5341\u4e2a\u6700\u597d\u5206\u5b50\u7684\u5e73\u5747\u5bf9\u63a5\u8bc4\u5206\u4e0e\u76ee\u6807\u51fd\u6570<\/mark>\u8c03\u7528\u6b21\u6570\u7684\u5173\u7cfb\u56fe\u3002<\/p>\n

    \u7ed3\u679c\u8868\u660e\uff0c\u5728\u6240\u6709\u4e09\u79cd\u86cb\u767d\u8d28\u4e2d\uff0c\u6211\u4eec\u7684\u65b9\u6cd5\u751f\u6210\u7684\u5206\u5b50\u7684\u5bf9\u63a5\u8bc4\u5206\u51e0\u4e4e\u90fd\u4f18\u4e8e\u57fa\u7ebf\u6a21\u578b\uff0c\u5e76\u4e14\u6536\u655b<\/mark>\u901f\u5ea6\u66f4\u5feb\u3002\u5728\u6211\u4eec\u4f7f\u7528\u7684\u4e09\u79cd\u8bed\u8a00\u6a21\u578b<\/mark>\u4e2d\uff0cBioT5\u8868\u73b0\u6700\u4f73\u3002\u5728\u73b0\u5b9e\u4e2d\uff0c\u66f4\u597d\u7684\u5bf9\u63a5\u8bc4\u5206\u548c\u66f4\u5feb\u7684\u6536\u655b<\/mark>\u901f\u5ea6\u53ef\u4ee5\u51cf\u5c11\u7b5b\u9009\u5206\u5b50\u6240\u9700\u7684\u751f\u7269\u68c0\u6d4b\u6b21\u6570\uff0c\u4f7f\u8fd9\u4e00\u8fc7\u7a0b\u5728\u6210\u672c\u548c\u65f6\u95f4\u4e0a\u90fd\u66f4\u6709\u6548\u3002<\/p>\n

    <\/a><\/p>\n

    \u56fe\u793a\uff1a\u591a\u76ee\u6807\u4efb\u52a1\u7684\u6c42\u548c\u548c\u8d85\u4f53\u79ef\u5206\u6570\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

    <\/a><\/p>\n

    \u56fe\u793a\uff1aGraph-GA\u548cMOLLEO\u5728\u591a\u76ee\u6807\u4efb\u52a1\u4e0a\u7684\u5e15\u7d2f\u6258\u6700\u4f18\u53ef\u89c6\u5316\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

    \u5bf9\u4e8e\u591a\u76ee\u6807\u4f18\u5316<\/mark>\uff0c\u6211\u4eec\u8003\u8651\u4e86\u4e24\u4e2a\u6307\u6807\uff1a\u6240\u6709\u4f18\u5316\u76ee\u6807\u7684\u5f97\u5206\u4e4b\u548c\u7684AUC top-10\u548c\u5e15\u7d2f\u6258\u6700\u4f18\u96c6\u7684\u8d85\u4f53\u79ef\u3002\u6211\u4eec\u5c55\u793a\u4e86\u591a\u76ee\u6807\u4f18\u5316<\/mark>\u5728\u4e09\u4e2a\u4efb\u52a1\u4e2d\u7684\u7ed3\u679c\u3002\u4efb\u52a11\u548c\u4efb\u52a12\u53d7\u5230\u836f\u7269\u53d1\u73b0<\/mark>\u76ee\u6807\u7684\u542f\u53d1\uff0c\u65e8\u5728\u540c\u65f6\u4f18\u5316\u4e09\u4e2a\u76ee\u6807\uff1a\u6700\u5927\u5316\u5206\u5b50\u7684QED\u3001\u6700\u5c0f\u5316\u5176\u5408\u6210\u53ef\u53ca\u6027\uff08SA\uff09\u8bc4\u5206\uff08\u610f\u5473\u7740\u66f4\u5bb9\u6613\u5408\u6210\uff09\u4ee5\u53ca\u6700\u5927\u5316\u5176\u5bf9JNK3\uff08\u4efb\u52a11\uff09\u6216GSK3\u03b2\uff08\u4efb\u52a12\uff09\u7684\u7ed3\u5408\u8bc4\u5206\u3002\u4efb\u52a13\u66f4\u52a0\u5177\u6709\u6311\u6218\u6027\uff0c\u56e0\u4e3a\u5b83\u9700\u8981\u540c\u65f6\u4f18\u5316\u4e94\u4e2a\u76ee\u6807\uff1a\u6700\u5927\u5316QED\u548cJNK3\u7ed3\u5408\u8bc4\u5206\uff0c\u4ee5\u53ca\u6700\u5c0f\u5316GSK3\u03b2\u7ed3\u5408\u8bc4\u5206\u3001DRD2\u7ed3\u5408\u8bc4\u5206\u548cSA\u8bc4\u5206\u3002<\/p>\n

    \u6211\u4eec\u53d1\u73b0\uff0c\u5728\u6240\u6709\u4e09\u4e2a\u4efb\u52a1\u4e2d\uff0cMOLLEO(GPT-4)\u5728\u8d85\u4f53\u79ef\u548c\u603b\u548c\u65b9\u9762\u90fd\u59cb\u7ec8\u4f18\u4e8e\u57fa\u7ebf\u7684Graph-GA\u3002\u5728\u56fe\u4e2d\uff0c\u6211\u4eec\u53ef\u89c6\u5316\u4e86\u4efb\u52a11\u548c\u4efb\u52a12\u4e2d\u6211\u4eec\u7684\u65b9\u6cd5\u548cGraph-GA\u7684\u5e15\u7d2f\u6258\u6700\u4f18\u96c6\uff08\u5728\u76ee\u6807\u7a7a\u95f4\u4e2d\uff09\u3002\u5f53\u5728\u5f15\u5165\u591a\u4e2a\u76ee\u6807\u65f6\uff0c\u5f00\u6e90\u7684\u8bed\u8a00\u6a21\u578b<\/mark>\u7684\u6027\u80fd\u4e0b\u964d\u3002\u6211\u4eec\u63a8\u6d4b\u8fd9\u79cd\u6027\u80fd\u4e0b\u964d\u53ef\u80fd\u6e90\u4e8e\u5b83\u4eec\u65e0\u6cd5\u6355\u6349\u5927\u91cf\u4fe1\u606f\u5bc6\u96c6\u7684\u4e0a\u4e0b\u6587\u3002<\/p>\n

    <\/a><\/p>\n

    \u56fe\u793a\uff1a\u4f7f\u7528ZINC 250K\u4e2d\u7684\u6700\u4f73\u5206\u5b50\u521d\u59cb\u5316MOLLEO\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

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