{"id":271783,"date":"2026-05-09T09:11:00","date_gmt":"2026-05-09T01:11:00","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=271783"},"modified":"2026-05-08T22:20:08","modified_gmt":"2026-05-08T14:20:08","slug":"nature-machine-intelligence-%e5%b8%9d%e5%9b%bd%e7%90%86%e5%b7%a5walsh%e8%af%be%e9%a2%98%e7%bb%84%ef%bc%9a%e5%9f%ba%e7%a1%80%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e5%8a%bf%e5%87%bd%e6%95%b0%e7%9a%84","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=271783","title":{"rendered":"Nature Machine Intelligence | \u5e1d\u56fd\u7406\u5de5Walsh\u8bfe\u9898\u7ec4\uff1a\u57fa\u7840\u673a\u5668\u5b66\u4e60\u52bf\u51fd\u6570\u7684”\u67cf\u62c9\u56fe\u5f0f\u8868\u5f81”\u2014\u2014\u901a\u5411\u53ef\u4e92\u901a\u3001\u53ef\u6bd4\u8f83\u3001\u53ef\u89e3\u91ca\u7684AI\u6750\u6599\u6a21\u578b"},"content":{"rendered":"\n
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\"\"<\/figure>\n\n\n\n

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z\u1d62 = T(e\u1d62) = [cos(e\u1d62, a\u2081), cos(e\u1d62, a\u2082), \u2026, cos(e\u1d62, aK<\/sub>)]\u1d40 \u6bcf\u4e00\u7ef4\u90fd\u5bf9\u5e94\u4e8e\u8be5\u539f\u5b50\u73af\u5883\u4e0e\u67d0\u4e2a\u951a\u70b9\u7684\u4f59\u5f26\u76f8\u4f3c\u5ea6\u3002\u8fd9\u4e00\u6784\u9020\u6ee1\u8db3\u56db\u4e2a\u6838\u5fc3\u6027\u8d28\uff1a\u6a21\u578b\u65e0\u5173\u6027\uff08\u65e0\u9700\u8bbf\u95ee\u67b6\u6784\u7ec6\u8282\uff09\u3001\u51e0\u4f55\u5fe0\u5b9e\u6027\uff08\u4fdd\u7559\u8fd1\u90bb\u5173\u7cfb\uff09\u3001\u5145\u5206\u591a\u6837\u6027\uff08\u8986\u76d6\u5316\u5b66\u7a7a\u95f4\uff09\u548c\u9c81\u68d2\u6027\uff08\u5bf9\u968f\u673a\u79cd\u5b50\u548c\u951a\u70b9\u6392\u5217\u7a33\u5065\uff09\u3002\u951a\u70b9\u91c7\u7528 DIRECT \u5206\u5c42\u91c7\u6837\u4ece\u5d4c\u5165\u6d41\u5f62\u4e2d\u9009\u51fa\uff0c\u786e\u4fdd\u5316\u5b66\u8986\u76d6\u5ea6\u3002<\/p>\n\n\n\n

\"\"<\/figure>\n\n\n\n

\u4e3b\u8981\u7ed3\u679c<\/p>\n\n\n\n

1. \u4e03\u4e2a\u72ec\u7acb\u6a21\u578b\u6536\u655b\u5230\u4e00\u4e2a\u5171\u4eab\u7684\u5316\u5b66\u51e0\u4f55<\/p>\n\n\n\n

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\"\"<\/figure>\n\n\n\n

2. \u4e09\u4e2a\u4e92\u8865\u6307\u6807\u5b9a\u91cf\u523b\u753b”\u4e92\u901a\u6027”<\/p>\n\n\n\n

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Procrustes \u5206\u6570\uff1a\u5168\u5c40\u62d3\u6251\u76f8\u4f3c\u5ea6\uff1b<\/p>\n\n\n\n

mKNN \u5206\u6570\uff1a\u5c40\u90e8\u8fd1\u90bb\u4e00\u81f4\u6027\uff1b<\/p>\n\n\n\n

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3. \u7269\u7406\u76d1\u7763\uff0c\u800c\u975e\u6570\u636e\uff0c\u624d\u662f\u51e0\u4f55\u7684\u6765\u6e90<\/p>\n\n\n\n

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\u66f4\u5999\u7684\u5b9e\u9a8c\u6765\u81ea SnSe \u7684\u53cc\u52bf\u9631\u632f\u52a8\u6a21\u5f0f\uff1a\u4e24\u4e2a\u5bf9\u79f0\u7b49\u4ef7\u7684\u52bf\u9631\u5728\u7269\u7406\u4e0a\u5e94\u8be5\u6620\u5c04\u5230\u540c\u4e00\u4e2a\u70b9\u3002\u7ed3\u679c\uff1a\u7b49\u53d8 MACE \u6a21\u578b\uff1a\u5b8c\u7f8e\u5bf9\u79f0\u91cd\u5408\uff1b\u975e\u7b49\u53d8 Orb \u6a21\u578b\uff1a\u5d4c\u5165\u8f68\u8ff9\u5e73\u6ed1\u4f46\u5206\u88c2\u4e3a\u4e24\u6761\u5bf9\u79f0\u7b49\u4ef7\u4f46\u51e0\u4f55\u4e0a\u4e0d\u540c\u7684\u66f2\u7ebf\uff08\u5b66\u5230\u4e86\u80fd\u91cf\u9762\u7684\u8fde\u7eed\u6027\uff0c\u4f46\u6ca1\u5b66\u5230\u5bf9\u79f0\u6027\uff09\uff1b\u751f\u6210\u6a21\u578b\uff1a\u5b8c\u5168\u65e0\u5e8f\u7684\u8f68\u8ff9\uff08\u8fde\u80fd\u91cf\u9762\u62d3\u6251\u90fd\u6ca1\u6709\uff09\u3002<\/p>\n\n\n\n

\u7531\u6b64\u63d0\u51fa\u4e00\u4e2a\u4ec5\u51ed\u8868\u5f81\u51e0\u4f55\u5373\u53ef\u5224\u522b\u7684”\u8bca\u65ad\u5c42\u7ea7”\uff1a\u6a21\u578b\u7a76\u7adf\u5b66\u5230\u4e86\u80fd\u91cf\u9762\u3001\u8fd8\u662f\u5bf9\u79f0\u6027\u3001\u8fd8\u662f\u4ec0\u4e48\u90fd\u6ca1\u5b66\u5230\u3002<\/p>\n\n\n\n

4. \u8de8\u6a21\u578b\u5d4c\u5165\u7b97\u672f\u4e0e\u96f6\u6837\u672c\u6a21\u578b\u62fc\u63a5<\/p>\n\n\n\n

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    \n
  1. \u590d\u6742\u6c27\u5316\u7269 Na\u2083MnCoNiO\u2086\uff1a\u8de8\u6a21\u578b\u76f8\u4f3c\u5ea6 c-sim \u7a33\u5b9a\u5728 0.79\u20130.87\uff1b<\/li>\n\n\n\n
  2. TiO\u2082 \u591a\u578b\u76f8\u5bf9\uff1a\u5168\u5c40\u6750\u6599\u4e00\u81f4\u6027\u9ad8\u4f46\u5c40\u90e8\u7578\u53d8\u96be\u4ee5\u5206\u8fa8\uff0c\u63ed\u793a\u4e86\u5f53\u524d pooling \u7b56\u7565\u7684\u5206\u8fa8\u6781\u9650\uff1b<\/li>\n\n\n\n
  3. BaTiO\u2083 \u5408\u6210\u53cd\u5e94\uff1az_React = \u2211z_\u4ea7\u7269 \u2212 \u2211z_\u53cd\u5e94\u7269 \u5728\u591a\u6570\u6a21\u578b\u95f4 c-sim>0.7\u3002<\/li>\n<\/ol>\n\n\n\n

    \u66f4\u6fc0\u52a8\u4eba\u5fc3\u7684\u662f\u96f6\u6837\u672c\u6a21\u578b\u62fc\u63a5\uff08zero-shot model stitching\uff09\uff1a\u7528 MACE-large \u7684\u53cd\u5e94\u7269\u5d4c\u5165\u4e0e\u5176\u4ed6\u6a21\u578b\u7684\u4ea7\u7269\u5d4c\u5165”\u62fc\u63a5”\u5f97\u5230\u7684\u53cd\u5e94\u5411\u91cf\uff0c\u51e0\u4f55\u4e0a\u4f9d\u7136\u5408\u7406\uff08MACE \u5bb6\u65cf>0.88\uff09\u3002\u8fd9\u610f\u5473\u7740\u5728\u4e0d\u540c\u6570\u636e\u96c6\u4e0a\u72ec\u7acb\u8bad\u7ec3\u7684\u6a21\u578b\uff0c\u53ef\u4ee5\u5728\u7edf\u4e00\u7a7a\u95f4\u4e2d\u4ee3\u6570\u5f0f\u5730\u91cd\u7ec4\u590d\u7528\uff0c\u4e3a\u9884\u8bad\u7ec3\u52bf\u51fd\u6570\u7684\u6a21\u5757\u5316\u590d\u7528\u6253\u5f00\u4e86\u65b0\u901a\u8def\u3002<\/p>\n\n\n\n

    \"\"<\/figure>\n\n\n\n

    5. \u67cf\u62c9\u56fe\u7a7a\u95f4\u4f5c\u4e3a\u901a\u7528\u8bca\u65ad\u6846\u67b6<\/p>\n\n\n\n

    \u6587\u7ae0\u5c55\u793a\u4e86\u4e09\u7c7b\u8bca\u65ad\u5e94\u7528\uff1a<\/p>\n\n\n\n

    (a) \u8bad\u7ec3\u52a8\u529b\u5b66\u53ef\u89c6\u5316\uff1a\u5bf9 MACE-small \u8fdb\u884c Cu-Cu \u4e8c\u805a\u4f53\u5fae\u8c03\u65f6\uff0c\u6734\u7d20\u5fae\u8c03\u4f1a\u5bfc\u81f4\u672a\u89c1\u8fc7\u7684 Au-Au \u5d4c\u5165\u5d29\u6e83\uff08\u707e\u96be\u6027\u9057\u5fd8\uff09\uff1b\u800c\u591a\u5934\u5fae\u8c03\u80fd\u4fdd\u7559 Au \u77e5\u8bc6\u3002\u67cf\u62c9\u56fe\u7a7a\u95f4\u5c06\u8bad\u7ec3\u8f68\u8ff9”\u53ef\u89c6\u5316”\uff0c\u8ba9\u707e\u96be\u6027\u9057\u5fd8\u548c\u7a33\u5b9a\u9002\u5e94\u4e00\u76ee\u4e86\u7136\u3002<\/p>\n\n\n\n

    (b) \u67b6\u6784\u5c40\u9650\u6027\u8bca\u65ad\uff1a\u901a\u8fc7\u4e24\u8fd1\u90bb\u5206\u6790\u5b9a\u4e49”\u7b49\u53d8\u7387”\u3002MACE \u7b49\u53d8\u6a21\u578b\u5728\u56db\u4e2a\u7a7a\u95f4\u7fa4\u4e2d\u4fdd\u6301\u7a33\u5b9a\u7684\u7b49\u53d8\u7387\uff1b\u800c\u975e\u7b49\u53d8 Orb \u6a21\u578b\u5219\u5b8c\u5168\u65e0\u6cd5\u8bc6\u522b\u5bf9\u79f0\u7b49\u4ef7\u4f4d\u2014\u2014\u65cb\u8f6c BaCeO\u2083 \u6676\u4f53\u540e\u5d4c\u5165\u76f4\u63a5\u53d1\u6563\uff0c\u8fd9\u4e00\u5bf9\u79f0\u6027\u7834\u7f3a\u76f4\u63a5\u5bfc\u81f4\u5b9a\u6027\u9519\u8bef\u7684\u58f0\u5b50\u8272\u6563\u3002<\/p>\n\n\n\n

    (c) \u65e0\u9700\u771f\u503c\u7684\u7ed3\u6784\u5178\u578b\u6027\u5ea6\u91cf\uff1a\u57fa\u4e8e\u6d41\u5f62\u5047\u8bf4\uff0c\u539f\u5b50\u914d\u7f6e\u5e94\u96c6\u4e2d\u5728\u4f4e\u7ef4\u6d41\u5f62\u9644\u8fd1\u3002\u7814\u7a76\u8005\u5c06 OMat \u7684\u975e\u5e73\u8861\u7ed3\u6784\uff08rattled\u3001300K\u30011000K\uff09\u4ee5\u53ca\u751f\u6210\u6a21\u578b\uff08GNoME\u3001MatterGen\u3001Chemeleon\uff09\u7684\u4ea7\u7269\u6295\u5f71\u5230\u67cf\u62c9\u56fe\u7a7a\u95f4\uff1a0K \u7ed3\u6784\u4e3b\u8981\u843d\u5728\u5bc6\u96c6\u5185\u90e8\uff0c1000K \u7ed3\u6784\u5219\u5411\u7a00\u758f\u533a\u751a\u81f3\u6d41\u5f62\u5916\u90e8\u8fc1\u79fb\u3002\u8fd9\u63d0\u4f9b\u4e86\u4e00\u4e2a\u5b8c\u5168\u4e0d\u9700\u8981\u6807\u7b7e\u7684”\u7ed3\u6784\u5178\u578b\u6027”\u5ea6\u91cf\uff0c\u53ef\u4f5c\u4e3a\u5927\u89c4\u6a21\u751f\u6210\u5f0f\u6750\u6599\u7b5b\u9009\u7684\u9ad8\u6548\u9884\u7b5b\u5de5\u5177\u3002<\/p>\n\n\n\n

    \u7814\u7a76\u610f\u4e49\u4e0e\u5c55\u671b<\/p>\n\n\n\n

    \u672c\u6587\u4e3a AI \u6750\u6599\u79d1\u5b66\u5e26\u6765\u4e86\u4e09\u4e2a\u5c42\u9762\u7684\u542f\u793a\uff1a<\/p>\n\n\n\n

    \u7406\u8bba\u5c42\u9762\uff1a\u57fa\u7840 MLIPs \u786e\u5b9e\u6ee1\u8db3\u67cf\u62c9\u56fe\u8868\u5f81\u5047\u8bf4\u2014\u2014\u5c3d\u7ba1\u67b6\u6784\u3001\u8bad\u7ec3\u96c6\u3001\u5f52\u7eb3\u504f\u7f6e\u5b8c\u5168\u4e0d\u540c\uff0c\u5b83\u4eec\u5728\u7269\u7406\u76d1\u7763\u4e0b\u8d8b\u5411\u4e8e\u4e00\u4e2a\u7531\u91cf\u5b50\u529b\u5b66\u51b3\u5b9a\u7684\u5171\u4eab\u51e0\u4f55\u3002\u8fd9\u628a”\u8868\u5f81\u6536\u655b\u662f\u7edf\u8ba1\u73b0\u8c61\u8fd8\u662f\u7269\u7406\u73b0\u8c61”\u8fd9\u4e00\u5f00\u653e\u95ee\u9898\u62c9\u5230\u4e86\u5b9e\u8bc1\u5c42\u9762\u3002<\/p>\n\n\n\n

    \u65b9\u6cd5\u5c42\u9762\uff1a\u951a\u70b9\u6295\u5f71\u662f\u4e00\u4e2a\u8f7b\u91cf\u3001\u4e0e\u67b6\u6784\u65e0\u5173\u3001\u53ef\u5373\u63d2\u5373\u7528\u7684\u5de5\u5177\u3002\u4efb\u4f55\u7814\u7a76\u8005\u90fd\u53ef\u4ee5\u76f4\u63a5\u5bf9\u81ea\u5df1\u7684\u6a21\u578b\u5d4c\u5165\u505a\u8fd9\u79cd\u6295\u5f71\uff0c\u4ece\u800c\u83b7\u5f97\u8de8\u6a21\u578b\u5bf9\u9f50\u3001\u5d4c\u5165\u7b97\u672f\u4e0e\u8bca\u65ad\u80fd\u529b\u3002<\/p>\n\n\n\n

    \u5e94\u7528\u5c42\u9762\uff1a\u4ece\u6a21\u578b\u57fa\u51c6\u6bd4\u8f83\uff0c\u5230\u9884\u8bad\u7ec3\u52bf\u51fd\u6570\u7684\u590d\u7528\u62fc\u63a5\uff0c\u518d\u5230\u751f\u6210\u5f0f\u6750\u6599\u7684\u96f6\u6837\u672c\u7b5b\u9009\u4e0e\u5f02\u5e38\u68c0\u6d4b\uff0c\u67cf\u62c9\u56fe\u7a7a\u95f4\u4e3a\u6574\u4e2a AI \u6750\u6599\u5de5\u4f5c\u6d41\u63d0\u4f9b\u4e86\u4e00\u4e2a\u901a\u7528\u7684”\u51e0\u4f55\u8bed\u4e49\u5c42”\u3002<\/p>\n\n\n\n

    \u6b63\u5982\u4f5c\u8005\u5728\u7ed3\u5c3e\u6307\u51fa\u7684\uff1a\u672a\u6765 AI \u6750\u6599\u6a21\u578b\u7684\u8bbe\u8ba1\uff0c\u6216\u8bb8\u5e94\u8be5\u628a”\u8868\u5f81\u517c\u5bb9\u6027”\u548c”\u6027\u80fd\u6307\u6807”\u653e\u5728\u540c\u7b49\u91cd\u8981\u7684\u4f4d\u7f6e\u2014\u2014\u8fd9\u662f\u8fc8\u5411\u771f\u6b63\u53ef\u4e92\u901a\u3001\u53ef\u91cd\u7528\u3001\u53ef\u89e3\u91ca\u7684\u79d1\u5b66\u57fa\u7840\u6a21\u578b\u7684\u5173\u952e\u4e00\u6b65\u3002<\/p>\n\n\n\n

    \u6587\u7ae0\u4fe1\u606f<\/p>\n\n\n\n

    \u6807\u9898\uff1aPlatonic representation of foundation machine learning interatomic potentials
    \u4f5c\u8005\uff1aZhenzhu Li, Aron Walsh
    \u5355\u4f4d\uff1aDepartment of Materials, Imperial College London\uff1bImperial-X\uff1bImperial Global Singapore
    \u671f\u520a\uff1aNature Machine Intelligence (2026)
    DOI\uff1a10.1038\/s42256-026-01235-7
    \u94fe\u63a5\uff1ahttps:\/\/www.nature.com\/articles\/s42256-026-01235-7
    \u4ee3\u7801\uff1ahttps:\/\/github.com\/WMD-group\/PlatonicRep
    \u6570\u636e\uff1ahttps:\/\/doi.org\/10.5281\/zenodo.17721681<\/p>\n","protected":false},"excerpt":{"rendered":"

    2026\u5e745\u67087\u65e5\uff0c\u82f1\u56fd\u5e1d\u56fd\u7406\u5de5\u5b66\u9662\u7684\u7814\u7a76\u4eba\u5458\u674e\u73cd\u73e0\u535a\u58eb\u3001Aron Walsh\u6559\u6388\u53d1\u73b0\u67b6\u6784\u3001\u8bad\u7ec3\u6570\u636e\u3001\u635f\u5931\u51fd\u6570\u90fd\u4e0d\u4e00\u6837\u7684\u4e03\u4e2a\u57fa\u7840\u673a\u5668\u5b66\u4e60\u539f\u5b50\u95f4\u52bf\u51fd\u6570\uff08MLIPs…<\/p>\n","protected":false},"author":31345,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[2],"tags":[],"class_list":["post-271783","post","type-post","status-publish","format-standard","hentry","category-keji"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/271783"}],"collection":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/users\/31345"}],"replies":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=271783"}],"version-history":[{"count":1,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/271783\/revisions"}],"predecessor-version":[{"id":271789,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/271783\/revisions\/271789"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=271783"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=271783"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=271783"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}