{"id":38970,"date":"2025-02-26T21:10:32","date_gmt":"2025-02-26T13:10:32","guid":{"rendered":"https:\/\/17aitech.com\/?p=38970"},"modified":"2025-02-26T21:10:32","modified_gmt":"2025-02-26T13:10:32","slug":"ai%e9%a9%b1%e5%8a%a8%e7%9a%84%e6%a8%a1%e6%8b%9f%e7%a7%91%e5%ad%a6%e5%ae%b6%ef%bc%8c%e6%b6%89%e5%8f%8a%e7%94%9f%e7%90%86%e5%ad%a6%e3%80%81%e7%94%9f%e7%89%a9%e7%89%a9%e7%90%86%e5%ad%a6%e3%80%81%e7%89%a9","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=38970","title":{"rendered":"AI\u9a71\u52a8\u7684\u6a21\u62df\u79d1\u5b66\u5bb6\uff0c\u6d89\u53ca\u751f\u7406\u5b66\u3001\u751f\u7269\u7269\u7406\u5b66\u3001\u7269\u7406\u5316\u5b66\u548c\u91cf\u5b50\u529b\u5b66\u591a\u4e2a\u9886\u57df\uff0c\u767bNature\u5b50\u520a"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:AI\u9a71\u52a8\u7684\u6a21\u62df\u79d1\u5b66\u5bb6\uff0c\u6d89\u53ca\u751f\u7406\u5b66\u3001\u751f\u7269\u7269\u7406\u5b66\u3001\u7269\u7406\u5316\u5b66\u548c\u91cf\u5b50\u529b\u5b66\u591a\u4e2a\u9886\u57df\uff0c\u767bNature\u5b50\u520a<\/a><\/p>\n

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\u7f16\u8f91 | \u841d\u535c\u76ae<\/p>\n

\u5927\u578b\u8bed\u8a00\u6a21\u578b\uff08LLM\uff09\u662f\u4e00\u79cd\u4eba\u5de5\u667a\u80fd\u7cfb\u7edf\uff0c\u4ee5\u81ea\u7136\u8bed\u8a00\u7684\u5f62\u5f0f\u5c01\u88c5\u5927\u91cf\u77e5\u8bc6\u3002\u8fd9\u4e9b\u7cfb\u7edf\u64c5\u957f\u8bb8\u591a\u590d\u6742\u4efb\u52a1\uff0c\u5305\u62ec\u521b\u610f\u5199\u4f5c\u3001\u8bb2\u6545\u4e8b\u3001\u7ffb\u8bd1\u3001\u95ee\u7b54\u3001\u603b\u7ed3\u548c\u8ba1\u7b97\u673a\u4ee3\u7801\u751f\u6210\u3002<\/p>\n

\u5c3d\u7ba1 LLM \u5df2\u5728\u81ea\u7136\u79d1\u5b66\u9886\u57df\u5f97\u5230\u521d\u6b65\u5e94\u7528\uff0c\u4f46\u5176\u63a8\u52a8\u79d1\u5b66\u53d1\u73b0\u7684\u6f5c\u529b\u4ecd\u672a\u5f97\u5230\u5145\u5206\u5f00\u53d1\u3002<\/p>\n

\u5728\u6700\u65b0\u7684\u7814\u7a76\u4e2d\uff0c\u6fb3\u5927\u5229\u4e9a\u83ab\u7eb3\u4ec0\u5927\u5b66\uff08Monash University\uff09\u7684\u7814\u7a76\u56e2\u961f\u63d0\u51fa\u4e86 LLM4SD\uff0c\u8fd9\u662f\u4e00\u4e2a\u6846\u67b6\uff0c\u65e8\u5728\u901a\u8fc7\u7efc\u5408\u6587\u732e\u4e2d\u7684\u77e5\u8bc6\u548c\u4ece\u79d1\u5b66\u6570\u636e\u4e2d\u63a8\u65ad\u77e5\u8bc6\uff0c\u5229\u7528 LLM \u63a8\u52a8\u5206\u5b50\u7279\u6027\u9884\u6d4b\u4e2d\u7684\u79d1\u5b66\u53d1\u73b0\u3002<\/p>\n

LLM \u901a\u8fc7\u4ece\u79d1\u5b66\u6587\u732e\u4e2d\u63d0\u53d6\u5173\u952e\u4fe1\u606f\uff08\u5982\u5206\u5b50\u91cf\u4e0e\u6eb6\u89e3\u5ea6\u7684\u5173\u7cfb\uff09\u5e76\u8bc6\u522b\u5206\u5b50\u6570\u636e\u4e2d\u7684\u6a21\u5f0f\uff08\u5982\u542b\u5364\u7d20\u5206\u5b50\u66f4\u6613\u7a7f\u900f\u8840\u8111\u5c4f\u969c\uff09\uff0c\u5c06\u5206\u5b50\u8f6c\u5316\u4e3a\u53ef\u89e3\u91ca\u7684\u7279\u5f81\u5411\u91cf\u3002\u518d\u7ed3\u5408\u968f\u673a\u68ee\u6797\u7b49\u6a21\u578b\uff0cLLM4SD \u5728\u5206\u5b50\u7279\u6027\u9884\u6d4b\u4efb\u52a1\u4e2d\u8868\u73b0\u4f18\u5f02\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cLarge language models for scientific discovery in molecular property prediction<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2025 \u5e74 2 \u6708 25 \u65e5\u53d1\u5e03\u5728\u300aNature Machine Intelligence<\/em>\u300b\u3002<\/p>\n

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

LLM \u662f\u5728\u5927\u91cf\u6587\u672c\u8bed\u6599\u5e93\u4e0a\u8fdb\u884c\u8bad\u7ec3\u7684\uff0c\u5176\u4e2d\u5305\u62ec\u5927\u91cf\u79d1\u5b66\u6587\u732e\u3002BioBert\u3001SciBERT\u3001Med-PALM \u548c Galactica \u7b49\u8457\u540d\u6a21\u578b\u90fd\u662f\u4e13\u95e8\u9488\u5bf9\u79d1\u5b66\u9886\u57df\u91cf\u8eab\u5b9a\u5236\u7684\u3002\u540c\u65f6\uff0c\u50cf Falcon \u8fd9\u6837\u7684\u901a\u7528 LLM \u5728\u5176\u9884\u8bad\u7ec3\u4e2d\u6574\u5408\u4e86\u5927\u91cf\u79d1\u5b66\u6587\u732e\uff0c\u5305\u62ec arXiv \u548c Wikipedia \u7b49\u6765\u6e90\u3002<\/p>\n

\u79d1\u5b66\u5bb6\u5df2\u7ecf\u8bc1\u660e\u4e86\u8fd9\u4e9b\u7cfb\u7edf\u83b7\u5f97\u4e86\u6df1\u523b\u7684\u80fd\u529b\u6765\u89e3\u91ca\u548c\u64cd\u7eb5\u7528\u4e8e\u63cf\u8ff0\u5206\u5b50\u7684\u5f62\u5f0f\u79d1\u5b66\u8bed\u8a00\u3001SMILES \u5b57\u7b26\u4e32\uff0c\u4ee5\u53ca\u5728\u5176\u89e3\u91ca\u4e2d\u5e94\u7528\u6765\u81ea\u79d1\u5b66\u6587\u732e\u7684\u4fe1\u606f\u7684\u80fd\u529b\u3002<\/p>\n

\u83ab\u7eb3\u4ec0\u5927\u5b66\u7684\u7814\u7a76\u56e2\u961f\u63d0\u51fa\u4e86\u4e00\u79cd\u79d1\u5b66\u53d1\u73b0\u6d41\u7a0b LLM4SD\uff08Large Language Model 4 Scientific Discovery\uff09\uff0c\u65e8\u5728\u89e3\u51b3\u590d\u6742\u7684\u5206\u5b50\u7279\u6027\u9884\u6d4b\u4efb\u52a1\u3002LLM4SD \u901a\u8fc7\u6267\u884c\u4e24\u4e2a\u4e3b\u8981\u4efb\u52a1\u6765\u53d1\u6325\u4f5c\u7528\uff1a\u4ece\u73b0\u6709\u6587\u732e\u4e2d\u5408\u6210\u77e5\u8bc6\u5e76\u901a\u8fc7\u89c2\u5bdf\u5b9e\u9a8c\u6570\u636e\u63a8\u65ad\u77e5\u8bc6\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u5206\u5b50\u9884\u6d4b\u6d41\u7a0b\u4e2d\u7684 LLM4SD\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

LLM4SD \u901a\u8fc7\u6307\u5b9a\u89c4\u5219\u6765\u4ece SMILES \u5b57\u7b26\u4e32\u4e2d\u5bfc\u51fa\u4e0e\u9884\u6d4b\u76ee\u6807\u7279\u5f81\u76f8\u5173\u7684\u7279\u5f81\u3002\u5176\u4e2d\u4e00\u4e9b\u89c4\u5219\u662f\u4ece LLM \u7f16\u7801\u7684\u79d1\u5b66\u6587\u732e\u4e2d\u7efc\u5408\u800c\u6765\u7684\u3002\u5176\u4ed6\u7279\u5f81\u5219\u4ece SMILES \u5b57\u7b26\u4e32\u8bad\u7ec3\u96c6\u63a8\u65ad\u800c\u6765\uff0c\u6bcf\u4e2a\u5b57\u7b26\u4e32\u90fd\u6807\u6709\u76f8\u5173\u7c7b\u522b\u6216\u5c5e\u6027\u503c\u3002\u7136\u540e\u53ef\u4ee5\u4f7f\u7528\u57fa\u4e8e\u89c4\u5219\u7684\u7279\u5f81\u4ece\u8bad\u7ec3\u6570\u636e\u4e2d\u5b66\u4e60\u6807\u51c6\u673a\u5668\u5b66\u4e60\u6a21\u578b\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u63a2\u7a76 LLM4SD \u7684\u7ec4\u6210\u90e8\u5206\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u5177\u4f53\u800c\u8a00\uff0c\u9996\u5148\uff0cLLM4SD \u6839\u636e\u5176\u9884\u8bad\u7ec3\u6587\u732e\u68c0\u7d22\u5df2\u77e5\u89c4\u5219\u6765\u9884\u6d4b\u5206\u5b50\u7279\u6027\uff0c\u4f8b\u5982\u5206\u5b50\u91cf\u4f4e\u4e8e 500 Da \u7684\u5206\u5b50\u66f4\u6709\u53ef\u80fd\u901a\u8fc7\u8840\u8111\u5c4f\u969c (BBB)\u3002\u5176\u6b21\uff0c\u5229\u7528\u5bf9 SMILES \u7b26\u53f7\u548c\u5316\u5b66\u77e5\u8bc6\u7684\u7406\u89e3\uff0cLLM4SD \u4ece\u5b9e\u9a8c\u6570\u636e\u4e2d\u8bc6\u522b\u6a21\u5f0f\uff0c\u4f8b\u5982\u542b\u6709\u5364\u7d20\u7684\u5206\u5b50\u66f4\u6709\u53ef\u80fd\u901a\u8fc7 BBB\u3002\u7136\u540e\u4f7f\u7528\u8fd9\u4e9b\u89c4\u5219\u4e3a\u6bcf\u4e2a\u5206\u5b50\u521b\u5efa\u53ef\u89e3\u91ca\u7684\u7279\u5f81\u5411\u91cf\u3002<\/p>\n

\u300c\u5c31\u50cf ChatGPT \u5199\u8bba\u6587\u6216\u89e3\u51b3\u6570\u5b66\u95ee\u9898\u4e00\u6837\uff0c\u6211\u4eec\u7684 LLM4SD \u5de5\u5177\u4f1a\u9605\u8bfb\u6570\u5341\u5e74\u7684\u79d1\u5b66\u6587\u732e\u5e76\u5206\u6790\u5b9e\u9a8c\u5ba4\u6570\u636e\u6765\u9884\u6d4b\u5206\u5b50\u7684\u884c\u4e3a\u65b9\u5f0f\uff0c\u4ece\u800c\u56de\u7b54\u8bf8\u5982\u300e\u8fd9\u79cd\u836f\u7269\u80fd\u7a7f\u8fc7\u5927\u8111\u7684\u4fdd\u62a4\u5c4f\u969c\u5417\uff1f\u300f\u6216\u300e\u8fd9\u79cd\u5316\u5408\u7269\u4f1a\u6eb6\u4e8e\u6c34\u5417\uff1f\u300f\u300d\u8bba\u6587\u7684\u5171\u540c\u4e00\u4f5c Yizhen Zheng \u8bf4\u3002<\/p>\n

\u300c\u9664\u4e86\u4f18\u4e8e\u76ee\u524d\u50cf\u300e\u9ed1\u5323\u5b50\u300f\u4e00\u6837\u8fd0\u884c\u7684\u9a8c\u8bc1\u5de5\u5177\u4e4b\u5916\uff0c\u8be5\u7cfb\u7edf\u8fd8\u53ef\u4ee5\u4f7f\u7528\u7b80\u5355\u7684\u89c4\u5219\u89e3\u91ca\u5176\u5206\u6790\u8fc7\u7a0b\u3001\u9884\u6d4b\u548c\u7ed3\u679c\uff0c\u8fd9\u53ef\u4ee5\u5e2e\u52a9\u79d1\u5b66\u5bb6\u4fe1\u4efb\u5e76\u6839\u636e\u5176\u89c1\u89e3\u91c7\u53d6\u884c\u52a8\u3002\u300d\u4ed6\u8865\u5145\u9053\u3002<\/p>\n

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

\u56fe\u793a\uff1aLLM4SD \u4e0e\u56db\u4e2a\u9886\u57df\u7684\u57fa\u7ebf\u4e4b\u95f4\u7684\u6bd4\u8f83\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u901a\u8fc7\u4f7f\u7528\u8fd9\u4e9b\u5411\u91cf\u8bad\u7ec3\u53ef\u89e3\u91ca\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff0c\u7814\u7a76\u4eba\u5458\u8868\u793a LLM4SD \u5728\u7531\u65af\u5766\u798f PANDE \u5c0f\u7ec4\u6574\u7406\u7684\u00a0MoleculeNet\u00a0\u6570\u636e\u96c6\u4e2d\u7684 58 \u4e2a\u57fa\u51c6\u4efb\u52a1\u4e2d\u5b9e\u73b0\u4e86\u5206\u5b50\u7279\u6027\u9884\u6d4b\u7684\u5f53\u524d\u6700\u4f73\u6c34\u5e73\u3002\u8fd9\u4e9b\u4efb\u52a1\u6db5\u76d6\u5206\u7c7b\u548c\u56de\u5f52\uff0c\u6d89\u53ca\u56db\u4e2a\u9886\u57df\uff1a\u751f\u7406\u5b66\u3001\u751f\u7269\u7269\u7406\u5b66\u3001\u7269\u7406\u5316\u5b66\u548c\u91cf\u5b50\u529b\u5b66\u3002<\/p>\n

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

\u56fe\u793a\uff1aLLM \u89c4\u5219\u4e0b\u7684\u6587\u732e\u7efc\u8ff0\u548c\u7edf\u8ba1\u5206\u6790\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u4f5c\u8005\u4e4b\u4e00 Jiaxin Ju \u8868\u793a\uff1a\u300cLLM4SD \u5e76\u975e\u53d6\u4ee3\u4f20\u7edf\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff0c\u800c\u662f\u901a\u8fc7\u7efc\u5408\u77e5\u8bc6\u548c\u751f\u6210\u53ef\u89e3\u91ca\u7684\u89e3\u91ca\u6765\u589e\u5f3a\u5b83\u4eec\u3002\u300d<\/p>\n

\u300c\u8fd9\u79cd\u65b9\u6cd5\u786e\u4fdd\u4e86\u4eba\u5de5\u667a\u80fd\u9a71\u52a8\u7684\u9884\u6d4b\u4ecd\u7136\u53ef\u9760\uff0c\u5e76\u4e14\u53ef\u4f9b\u4e0d\u540c\u79d1\u5b66\u5b66\u79d1\u7684\u7814\u7a76\u4eba\u5458\u4f7f\u7528\u3002\u300d\u5171\u540c\u4f5c\u8005 Huan Yee Koh \u8865\u5145\u9053<\/p>\n

\u8be5\u7814\u7a76\u7684\u5171\u540c\u901a\u8baf\u4f5c\u8005\u3001\u83ab\u7eb3\u4ec0\u5927\u5b66\u4fe1\u606f\u6280\u672f\u5b66\u9662\u7684 Geoffrey I. Webb \u6559\u6388\u8868\u793a\uff0cLLM \u53ef\u4ee5\u51c6\u786e\u5730\u6a21\u4eff\u4ece\u6587\u732e\u4e2d\u7efc\u5408\u63d0\u70bc\u77e5\u8bc6\u548c\u901a\u8fc7\u89e3\u91ca\u6570\u636e\u63d0\u51fa\u5047\u8bbe\u7684\u5173\u952e\u79d1\u5b66\u53d1\u73b0\u6280\u80fd\u3002<\/p>\n

LLM4SD \u5de5\u5177\u7684\u8868\u73b0\u4f18\u4e8e\u76ee\u524d\u7528\u4e8e\u6267\u884c\u8fd9\u4e9b\u4efb\u52a1\u7684\u6700\u5148\u8fdb\u7684\u79d1\u5b66\u5de5\u5177\uff1b\u4f8b\u5982\uff0c\u5b83\u5728\u9884\u6d4b\u6750\u6599\u8bbe\u8ba1\u5173\u952e\u7684\u91cf\u5b50\u7279\u6027\u65b9\u9762\u7684\u51c6\u786e\u7387\u63d0\u9ad8\u4e86 48%\u3002<\/p>\n

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Webb \u6559\u6388\u8868\u793a\uff1a\u300c\u6211\u4eec\u5df2\u7ecf\u5b8c\u5168\u8fdb\u5165\u4e86\u751f\u6210\u4eba\u5de5\u667a\u80fd\u65f6\u4ee3\uff0c\u6211\u4eec\u9700\u8981\u5c3d\u53ef\u80fd\u5229\u7528\u5b83\u6765\u63a8\u52a8\u79d1\u5b66\u53d1\u5c55\uff0c\u540c\u65f6\u786e\u4fdd\u6211\u4eec\u4ee5\u5408\u4e4e\u9053\u5fb7\u7684\u65b9\u5f0f\u53d1\u5c55\u5b83\u3002\u300d<\/p>\n

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\u300c\u50cf LLM4SD \u8fd9\u6837\u7684\u6a21\u578b\u53ef\u4ee5\u5feb\u901f\u7efc\u5408\u6570\u5341\u5e74\u7684\u5148\u9a8c\u77e5\u8bc6\uff0c\u7136\u540e\u8f6c\u800c\u53d1\u73b0\u6570\u636e\u4e2d\u53ef\u80fd\u672a\u88ab\u5e7f\u6cdb\u62a5\u9053\u7684\u65b0\u6a21\u5f0f\u3002\u300dPan \u6559\u6388\u8bf4\uff0c\u300c\u6211\u4eec\u8ba4\u4e3a\u8fd9\u662f\u52a0\u5feb\u7814\u53d1\u8fdb\u7a0b\u53ca\u5176\u4ed6\u65b9\u9762\u7684\u5173\u952e\u8fdb\u5c55\u3002\u300d<\/p>\n

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\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/www.nature.com\/articles\/s42256-025-00994-z<\/p>\n

\u76f8\u5173\u62a5\u9053\uff1ahttps:\/\/techxplore.com\/news\/2025-02-simulating-scientists-tool-ai-powered.html<\/p>\n

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