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\"\u6750\u6599\u7248AlphaFold\u6765\u4e86\uff0140\u4e2a\u5de5\u4e1a\u4efb\u52a1\u5168\u65b9\u4f4dSOTA\uff0cAI4S\u8fce\u6765\u884c\u4e1a\u5927\u7a81\u7834\"\/<\/div><\/figure>\n
\"\u6750\u6599\u7248AlphaFold\u6765\u4e86\uff0140\u4e2a\u5de5\u4e1a\u4efb\u52a1\u5168\u65b9\u4f4dSOTA\uff0cAI4S\u8fce\u6765\u884c\u4e1a\u5927\u7a81\u7834\"\/<\/div><\/figure>\n

\u5141\u4e2d \u53d1\u81ea \u51f9\u975e\u5bfa<\/p>\n

AI\u6a21\u578b\u5728\u7535\u8111\u4e0a\u9884\u6d4b\u7cbe\u5ea6\u7206\u8868\uff0c\u4e00\u5230\u5b9e\u9a8c\u5ba4\u5c31\u5404\u79cd\u51fa\u9519\u7528\u4e0d\u4e86\uff1f<\/p>\n

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MPA\u67b6\u6784\u672c\u8eab\u57fa\u4e8eTransformer\u6a21\u578b\uff0c\u5176\u7ed3\u6784\u53ef\u4ee5\u975e\u5e38\u76f4\u89c2\u5730\u5206\u4e3a\u201c\u5934\u201d\u548c\u201c\u8eaf\u5e72\u201d\u4e24\u90e8\u5206\u3002<\/p>\n

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\u7b2c\u4e00\u70b9\uff0cmid-training\u7684\u52a0\u5165\u3002<\/p>\n

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\u53e6\u4e00\u7c7b\u662f\u751f\u6210\u7113\u3001\u71c3\u70e7\u7113\u3001\u70ed\u5bb9\u8fd9\u79cd\u6807\u51c6\uff0c\u5206\u5b50\u8d8a\u5927\u6570\u503c\u8d8a\u9ad8\uff0c\u903b\u8f91\u66f4\u50cf\u8bb0\u8d26\uff0c\u6574\u4f53\u7b49\u4e8e\u5404\u90e8\u5206\u4e4b\u548c\u3002<\/p>\n

\u8ba9\u4e00\u4e2a\u201c\u5934\u201d\u540c\u65f6\u7ba1\u597d\u8fd9\u4e24\u7c7b\uff0c\u592a\u96be\u4e86\uff0c\u4e8e\u662fMPA\u5e72\u8106\u51c6\u5907\u4e86\u4e24\u5957\u673a\u5236\u3002<\/p>\n

\u5728\u6ce8\u610f\u529b\u6c60\u5316\u4e0a\uff0c\u7ed9\u6a21\u578b\u8db3\u591f\u7684\u81ea\u7531\u3002<\/p>\n

\u8fd9\u6761\u8def\u4e0d\u9884\u8bbe\u4efb\u4f55\u89c4\u5219\uff0c\u8ba9\u6a21\u578b\u81ea\u5df1\u4ece\u5168\u5c40\u6253\u91cf\u5206\u5b50\u3002<\/p>\n

\u5b83\u7528\u6ce8\u610f\u529b\u673a\u5236\u53bb\u95ee\u904d\u6bcf\u4e00\u4e2a\u539f\u5b50\uff0c\u518d\u628a\u7b54\u6848\u7efc\u5408\u6210\u4e00\u4e2a\u5224\u65ad\uff0c\u8fd9\u79cd\u4e0d\u8bbe\u9650\u7684\u8bfb\u6cd5\uff0c\u6b63\u9002\u5408\u6cb8\u70b9\u3001\u751f\u7269\u6d3b\u6027\u8fd9\u7c7b\u201c\u6c14\u8d28\u201d\u6807\u51c6\u3002<\/p>\n

\u5728\u539f\u5b50\u52a0\u548c\u4e0a\uff0c\u5bf9\u6a21\u578b\u8fdb\u884c\u7ea6\u675f\u3002\u8fd9\u6761\u8def\u53cd\u8fc7\u6765\uff0c\u76f4\u63a5\u628a\u4e00\u6761\u7269\u7406\u89c4\u5f8b\u786c\u585e\u8fdb\u7ed3\u6784\u91cc\uff1a\u5206\u5b50\u6027\u8d28\u7b49\u4e8e\u5404\u539f\u5b50\u8d21\u732e\u4e4b\u548c\u3002<\/p>\n

\u6bcf\u4e2a\u539f\u5b50\u5355\u72ec\u7b97\u51fa\u201c\u6211\u503c\u591a\u5c11\u201d\uff0c\u518d\u628a\u6240\u6709\u539f\u5b50\u52a0\u8d77\u6765\u3002\u5bf9\u71c3\u70e7\u7113\u3001\u70ed\u5bb9\u8fd9\u79cd\u672c\u5c31\u8be5\u201c\u9010\u539f\u5b50\u7d2f\u52a0\u201d\u7684\u6807\u51c6\u6765\u8bf4\uff0c\u8fd9\u7b49\u4e8e\u76f4\u63a5\u628a\u6b63\u786e\u7b54\u6848\u7684\u5f62\u72b6\u544a\u8bc9\u4e86\u6a21\u578b\uff0c\u7701\u5f97\u5b83\u4ece\u96f6\u6478\u7d22\u3002<\/p>\n

MPA\u7528\u4e00\u4e2a\u53ef\u8bad\u7ec3\u53c2\u6570\u03b1\u5c06\u4e8c\u8005\u7ed3\u5408\u8d77\u6765\uff0c\u610f\u601d\u662f\u6a21\u578b\u81ea\u5df1\u5b66\u7740\u51b3\u5b9a\u2014\u2014<\/p>\n

\u773c\u4e0b\u8fd9\u4e2a\u6027\u8d28\uff0c\u8be5\u8d70\u81ea\u7531\u7684\u8def\u8fd8\u662f\u7ea6\u675f\u7684\u8def\uff0c\u03b1\u8d8a\u5c0f\uff0c\u6a21\u578b\u8d8a\u501a\u91cd\u81ea\u7531\u90a3\u6761\u8def\uff1b\u03b1\u8d8a\u5927\uff0c\u7ea6\u675f\u90a3\u6761\u8def\u7684\u8bdd\u8bed\u6743\u8d8a\u91cd\u3002<\/p>\n

\u90a3\u4e48\uff0c\u8fd9\u6837\u8bbe\u8ba1\u8bad\u7ec3\u7684\u6a21\u578b\u5b9e\u9645\u6548\u679c\u5982\u4f55\u5462\uff1f<\/p>\n

MPA\u4ece\u4e24\u65b9\u9762\u5bf9\u6a21\u578b\u6548\u679c\u8fdb\u884c\u4e86\u5bf9\u6bd4\u3002<\/p>\n

\u9996\u5148\uff0c\u4e3a\u4e86\u8bc1\u660eLLM\u7684\u4e09\u9636\u6bb5\u8bad\u7ec3\u65b9\u6cd5\u5728\u6750\u6599\u6a21\u578b\u4e0a\u540c\u6837\u6709\u6548\uff0cMPA\u548c\u201c\u6ca1\u52a0\u6599\u201d\u7684\u81ea\u5df1\u8fdb\u884c\u4e86\u5bf9\u6bd4\uff1a\u524d\u9762\u8bb2\u7684\u4e2d\u671f\u8bad\u7ec3\u548cHybrid Readout\uff0c\u5230\u5e95\u6709\u6ca1\u6709\u7528\uff1f<\/p>\n

\u5bf9\u7167\u7ec4\u5f88\u5e72\u8106\uff0c\u540c\u4e00\u4e2aMPA\u9884\u8bad\u7ec3\u6a21\u578b\uff0c\u4e00\u4e2a\u76f4\u63a5\u62ff\u53bb\u5fae\u8c03\uff08\u4ec0\u4e48\u7269\u7406\u76f4\u89c9\u3001\u4ec0\u4e48\u6df7\u5408\u5934\u90fd\u4e0d\u52a0\uff09\uff0c\u53e6\u4e00\u4e2a\u8d70\u5b8c\u6574\u6d41\u7a0b\u3002<\/p>\n

\u4e24\u8005\u572840\u4e2a\u771f\u5b9e\u5b9e\u9a8c\u6027\u8d28\u4e0a\u4e00\u4e00\u5bf9\u6bd4\uff0c\u7eff\u8272\u5411\u5916\u4ee3\u8868MPA\u66f4\u51c6\uff0c\u7ea2\u8272\u5411\u5185\u4ee3\u8868\u66f4\u5dee\u3002<\/p>\n

\u7ed3\u679c\u8bc1\u660e\uff0c\u5728\u968f\u673a\u5212\u5206\u6a21\u5f0f\u4e0b\uff0c40\u4e2a\u6027\u8d28\u91cc\u670938\u4e2a\u53d8\u597d\uff0c\u5e73\u5747\u8bef\u5dee\u964d\u4f4e14.0%\uff1b\u800c\u5728\u66f4\u96be\u7684\u9aa8\u67b6\u5212\u5206\u4e0b\uff0c38\u4e2a\u53d8\u597d\uff0c\u5e73\u5747\u8bef\u5dee\u964d\u4f4e14.6%\u3002<\/p>\n

\u8fd9\u91cc\u6709\u4e2a\u503c\u5f97\u73a9\u5473\u7684\u7ec6\u8282\uff1a\u9aa8\u67b6\u5212\u5206\u7684\u63d0\u5347\uff0c\u53cd\u800c\u6bd4\u968f\u673a\u5212\u5206\u66f4\u5927\u3002\u6240\u8c13\u9aa8\u67b6\u5212\u5206\uff0c\u5c31\u662f\u8ba9\u6d4b\u8bd5\u96c6\u91cc\u7684\u6750\u6599\u7a7a\u95f4\u5728\u8bad\u7ec3\u65f6\u538b\u6839\u6ca1\u89c1\u8fc7\u3002<\/p>\n

\u8fd9\u624d\u662f\u771f\u5b9e\u79d1\u7814\u91cc\u6700\u5e38\u9047\u5230\u7684\u573a\u666f\uff1a\u4f60\u8981\u9884\u6d4b\u7684\u5f80\u5f80\u662f\u4e2a\u5168\u65b0\u7684\u7ed3\u6784\u3002<\/p>\n

\u6a21\u578b\u5728\u201c\u6ca1\u89c1\u8fc7\u7684\u9aa8\u67b6\u201d\u4e0a\u63d0\u5347\u6700\u660e\u663e\uff0c\u6070\u6070\u8bf4\u660e\u5b83\u5b66\u5230\u7684\u4e0d\u662f\u6b7b\u8bb0\u786c\u80cc\u7684\u5206\u5b50\u957f\u76f8\uff0c\u800c\u662f\u771f\u6b63\u53ef\u8fc1\u79fb\u7684\u201c\u7269\u7406\u76f4\u89c9\u201d\uff08inductive bias\uff09\u3002<\/p>\n

\u90a3\u4e48\uff0c\u6574\u4f53\u6a21\u578b\u8bbe\u8ba1\u5230\u5e95\u6709\u6ca1\u6709\u7a81\u7834\uff1f<\/p>\n

MPA\u540c\u6837\u548c\u53e6\u59165\u4e2a\u4e3b\u6d41\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u6a21\u578b\uff08ChemBERTa\u3001ChemProp\u3001Chemeleon\u3001Uni-Mol2\u3001Suiren\uff09\u6446\u5728\u4e00\u8d77\u8fdb\u884c\u4e86\u5bf9\u6bd4\u3002<\/p>\n

\u8fd9\u91cc\u4e5f\u540c\u6837\u5206\u968f\u673a\u548c\u9aa8\u67b6\u4e24\u79cd\u5212\u5206\uff0c\u6bcf\u4e2a\u6027\u8d28\u4e0a\u8c01\u6700\u51c6\u5c31\u7ed9\u8c01\u6807\u4e00\u9897\u661f\u3002<\/p>\n

\u7ed3\u679c\u53d1\u73b0\uff0c\u65e0\u8bba\u968f\u673a\u8fd8\u662f\u9aa8\u67b6\u5212\u5206\uff0cMPA\u7684\u7efc\u5408\u8868\u73b0\u90fd\u662f\u8fd9\u4e00\u7968\u6a21\u578b\u91cc\u6700\u5f3a\u7684\uff0c\u800c\u5b83\u6700\u5927\u7684\u4f18\u52bf\uff0c\u540c\u6837\u51fa\u73b0\u5728\u9aa8\u67b6\u8fd9\u79cd\u201c\u5206\u5e03\u6f02\u79fb\u201d\u7684\u786c\u573a\u666f\u4e0b\uff0c\u4e00\u4e3e\u65a9\u4e0b40\u4e2a\u5b9e\u9a8c\u7269\u6027\u4e2d\u768435\u4e2aSOTA\u3002<\/p>\n

\u4e24\u7c7b\u7ed3\u679c\u4e0d\u7ea6\u800c\u540c\u5730\u6307\u5411\u540c\u4e00\u4e2a\u7ed3\u8bba\u2014\u2014<\/p>\n

MPA\u6700\u80fd\u6253\u7684\u5730\u65b9\uff0c\u6b63\u662f\u9762\u5bf9\u964c\u751f\u7ed3\u6784\u3001\u9700\u8981\u771f\u5b9e\u5b9e\u9a8c\u5916\u63a8\u7684\u65f6\u5019\uff0c\u8fd9\u4e5f\u6b63\u597d\u5370\u8bc1\u4e86\u524d\u9762\u6240\u6709\u94fa\u57ab\u7684\u521d\u8877\u3002<\/p>\n

\u8ba9AI\u5efa\u7acb\u7684\uff0c\u4e0d\u662f\u5bf9\u6750\u6599\u957f\u76f8\u7684\u8bb0\u5fc6\uff0c\u800c\u662f\u5bf9\u771f\u5b9e\u6750\u6599\u7684\u201c\u7269\u7406\u76f4\u89c9\u201d\u3002<\/p>\n

MPA\u505a\u4e86\u4e00\u4ef6\u5f88\u6709\u610f\u601d\u7684\u4e8b\uff1a\u5b83\u628a\u6750\u6599\u57fa\u7840\u6a21\u578b\u7684\u201c\u9002\u914d\u95ee\u9898\u201d\uff0c\u91cd\u65b0\u5b9a\u4e49\u6210\u4e86\u201c\u7269\u7406\u5bf9\u9f50\u95ee\u9898\u201d\u3002<\/p>\n

\u6362\u53e5\u8bdd\u8bf4\uff0c\u4e0e\u5176\u4e0d\u65ad\u9488\u5bf9\u4e0d\u540c\u4efb\u52a1\u6253\u8865\u4e01\u3001\u505a\u9002\u914d\uff0c\u4e0d\u5982\u8ba9\u6a21\u578b\u76f4\u63a5\u5bf9\u9f50\u6750\u6599\u4e16\u754c\u80cc\u540e\u7684\u7269\u7406\u89c4\u5f8b\u3002<\/p>\n

\u4e3a\u6b64\uff0cMPA\u63d0\u4f9b\u4e86\u4e00\u6761\u76f8\u5f53\u52a1\u5b9e\u7684\u6280\u672f\u8def\u7ebf\uff1a\u628a\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u3001\u9ad8\u8d28\u91cf\u5b9e\u9a8c\u6570\u636e\uff0c\u4ee5\u53ca\u9762\u5411\u5177\u4f53\u4efb\u52a1\u7684\u5fae\u8c03\u8bad\u7ec3\u6574\u5408\u5230\u540c\u4e00\u4e2a\u53ef\u6269\u5c55\u6846\u67b6\u4e2d\uff0c\u8ba9\u6a21\u578b\u65e2\u80fd\u5b66\u5230\u7406\u8bba\u77e5\u8bc6\uff0c\u4e5f\u80fd\u7406\u89e3\u771f\u5b9e\u4e16\u754c\u7684\u6570\u636e\u53cd\u9988\u3002<\/p>\n

\u66f4\u91cd\u8981\u7684\u662f\uff0c\u968f\u7740\u8ba1\u7b97\u6570\u636e\u548c\u5b9e\u9a8c\u6570\u636e\u6301\u7eed\u589e\u957f\uff0cMPA\u63d0\u4f9b\u4e86\u4e00\u79cd\u65b0\u7684\u6570\u636e\u5229\u7528\u65b9\u5f0f\uff1a\u8fd9\u4e9b\u6570\u636e\u4e0d\u518d\u53ea\u662f\u4e00\u6b21\u6027\u6d88\u8017\u54c1\uff0c\u800c\u662f\u80fd\u591f\u4e0d\u65ad\u6c89\u6dc0\u4e3a\u53ef\u590d\u7528\u7684\u9884\u6d4b\u80fd\u529b\u3002<\/p>\n

\u6700\u7ec8\u5f97\u5230\u7684\uff0c\u4e5f\u4e0d\u518d\u662f\u4e00\u5806\u5f7c\u6b64\u5272\u88c2\u3001\u53ea\u80fd\u89e3\u51b3\u5355\u4e00\u95ee\u9898\u7684\u5c0f\u6a21\u578b\uff0c\u800c\u662f\u5177\u5907\u66f4\u5f3a\u6cdb\u5316\u80fd\u529b\u7684\u6750\u6599\u57fa\u7840\u6a21\u578b\u3002<\/p>\n

MPA\u4e0e\u5f53\u524d\u4e3b\u6d41\u7684LLM\u8bad\u7ec3\u6a21\u5f0f\u7684\u5171\u632f\uff0c\u8bf4\u660e\u591a\u9636\u6bb5\u8bad\u7ec3\u548calignment\u7b49\u6982\u5ff5\u4e0d\u6b62\u9002\u7528\u4e8eAI\u201c\u865a\u62df\u4e16\u754c\u201d\uff0c\u201c\u7269\u7406\u4e16\u754c\u201d\u7684\u6a21\u578b\u4e5f\u4f1a\u56e0\u4e3a\u771f\u5b9e\u6d4b\u91cf\u7ed3\u679c\u80cc\u540e\u7684\u7269\u7406\u89c4\u5f8b\u5b9e\u73b0\u6df1\u5ea6\u5bf9\u9f50\u800c\u53d7\u76ca\u3002<\/p>\n

\u76ee\u524d\uff0cMPA\u5df2\u7ecf\u4f5c\u4e3aSkill\u4e4b\u4e00\uff0c\u63a5\u5165\u4e86\u6df1\u5ea6\u539f\u7406\u7684Agent\u4ea7\u54c1\u3002<\/p>\n

\u5bf9MPA\u6027\u8d28\u9884\u6d4b\u80fd\u529b\u548c\u6548\u679c\u611f\u5174\u8da3\u7684\u8bdd\uff0c\u4f60\u53ef\u4ee5\u76f4\u63a5\u4e0a\u624b\u8bd5\u4e00\u8bd5\u4e86\uff1ahttps:\/\/sciclaw.cn<\/p>\n

\uff08sciclaw\u7684\u9080\u8bf7\u7801\u5728\u6b64\uff0c\u6b22\u8fce\u4f53\u9a8c\uff1aCN-SUL0WEAB\uff09<\/p>\n

MPA\u535a\u5ba2\uff1ahttps:\/\/blog.deepprinciple.com\/introducing-materials-property-axiom\/MPA\u6280\u672f\u62a5\u544a\uff1ahttps:\/\/www.deepprinciple.com\/papers\/mpa.pdf<\/p>\n

\n

\u7248\u6743\u58f0\u660e\uff1a<\/strong><\/p>\n

\u672c\u535a\u5ba2\u90e8\u5206\u5185\u5bb9\u4e3a\u8f6c\u8f7d\u6587\u7ae0\uff0c\u65e8\u5728\u5206\u4eab\u6709\u4ef7\u503c\u7684\u4fe1\u606f\uff0c\u7248\u6743\u5f52\u539f\u4f5c\u8005\u6240\u6709\u3002<\/p>\n

\u8f6c\u8f7d\u4ec5\u4e3a\u4e2a\u4eba\u5b66\u4e60\u4e0e\u4ea4\u6d41\u76ee\u7684\uff0c\u4e0d\u5bf9\u6587\u7ae0\u89c2\u70b9\u8d1f\u8d23\uff0c\u4ea6\u4e0d\u7528\u4e8e\u4efb\u4f55\u5546\u4e1a\u7528\u9014\u3002<\/p>\n

\u5982\u6d89\u53ca\u7248\u6743\u95ee\u9898\uff0c\u8bf7\u8054\u7cfb\u672c\u4eba\u5220\u9664\u3002<\/p>\n<\/blockquote>\n","protected":false},"excerpt":{"rendered":"

\u5141\u4e2d \u53d1\u81ea \u51f9\u975e\u5bfa<\/p>\n

AI\u6a21\u578b\u5728\u7535\u8111\u4e0a\u9884\u6d4b\u7cbe\u5ea6\u7206\u8868\uff0c\u4e00\u5230\u5b9e\u9a8c\u5ba4\u5c31\u5404\u79cd\u51fa\u9519\u7528\u4e0d\u4e86\uff1f<\/p>\n

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