{"id":40234,"date":"2025-04-19T21:02:38","date_gmt":"2025-04-19T13:02:38","guid":{"rendered":"https:\/\/17aitech.com\/?p=40234"},"modified":"2025-04-19T21:02:38","modified_gmt":"2025-04-19T13:02:38","slug":"nature%e5%ad%90%e5%88%8a%ef%bc%8cepfl%e4%b8%8e%e4%b8%8a%e6%b5%b7%e4%ba%a4%e5%a4%a7%e7%94%a8%e5%a4%9a%e6%a8%a1%e6%80%81transformer%e7%b2%be%e5%87%86%e9%a2%84%e6%b5%8b%e5%85%a8%e5%b1%80%e6%9c%80","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=40234","title":{"rendered":"Nature\u5b50\u520a\uff0cEPFL\u4e0e\u4e0a\u6d77\u4ea4\u5927\u7528\u591a\u6a21\u6001Transformer\u7cbe\u51c6\u9884\u6d4b\u5168\u5c40\u6700\u4f4e\u5438\u9644\u80fd\uff0c\u52a9\u529b\u50ac\u5316\u5242\u8bbe\u8ba1"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:Nature\u5b50\u520a\uff0cEPFL\u4e0e\u4e0a\u6d77\u4ea4\u5927\u7528\u591a\u6a21\u6001Transformer\u7cbe\u51c6\u9884\u6d4b\u5168\u5c40\u6700\u4f4e\u5438\u9644\u80fd\uff0c\u52a9\u529b\u50ac\u5316\u5242\u8bbe\u8ba1<\/a><\/p>\n

\u5728\u5927\u89c4\u6a21\u50ac\u5316\u5242\u7b5b\u9009\u4e2d\uff0c\u5feb\u901f\u8bc4\u4f30\u50ac\u5316\u5242\u8868\u9762\u4e0e\u5438\u9644\u8d28\u4e4b\u95f4\u7684\u5168\u5c40\u6700\u4f4e\u5438\u9644\u80fd<\/strong>\uff08Global Minimum Adsorption Energy,\u00a0GMAE<\/strong>\uff09\u662f\u4e00\u9879\u5173\u952e\u4efb\u52a1\u3002\u7136\u800c\uff0c\u7531\u4e8e\u6bcf\u79cd\u8868\u9762\/\u5438\u9644\u8d28\u7ec4\u5408\u5f80\u5f80\u5bf9\u5e94\u591a\u4e2a\u5438\u9644\u4f4d\u70b9\u4e0e\u590d\u6742\u6784\u578b\uff0c\u4f20\u7edf\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u7684\u8ba1\u7b97\u65b9\u6cd5\u9762\u4e34\u9ad8\u6602\u7684\u65f6\u95f4\u548c\u8d44\u6e90\u6210\u672c\u3002<\/p>\n

\u4e3a\u5e94\u5bf9\u8fd9\u4e00\u6311\u6218\uff0c\u6765\u81ea\u6d1b\u6851\u8054\u90a6\u7406\u5de5\u5b66\u9662\uff08EPFL\uff09\u7684\u00a0Philippe Schwaller\u00a0<\/strong>\u6559\u6388\u56e2\u961f\u4e0e\u4e0a\u6d77\u4ea4\u901a\u5927\u5b66\uff08SJTU\uff09\u8d3a\u7389\u83b2<\/strong>\u6559\u6388\u56e2\u961f\u8054\u5408\u63d0\u51fa\u4e86\u4e00\u79cd\u591a\u6a21\u6001<\/strong>\u00a0Transformer\u00a0<\/strong>\u6846\u67b6\u00a0AdsMT<\/strong>\uff0c\u8be5\u7814\u7a76\u7684\u5171\u540c\u4e00\u4f5c<\/strong>\u4e3a\u9648\u4fca\u6b66<\/strong>\uff08\u73b0\u00a0EPFL\u00a0\u535a\u58eb\u751f\uff09\u548c\u9ec4\u65ed<\/strong>\uff08\u73b0\u00a0UC Berkeley\u00a0\u535a\u58eb\u751f\uff09\u3002<\/p>\n

\u5728\u4e0d\u4f9d\u8d56\u5177\u4f53\u5438\u9644\u4f4d\u70b9\u4fe1\u606f<\/strong>\u7684\u524d\u63d0\u4e0b\uff0cAdsMT\u00a0\u53ef\u9ad8\u6548\u9884\u6d4b\u00a0GMAE\u3002\u8be5\u65b9\u6cd5\u4ee5\u50ac\u5316\u5242\u8868\u9762\u7684\u56fe\u7ed3\u6784\u548c\u5438\u9644\u8d28\u7684\u7279\u5f81\u5411\u91cf\u4e3a\u8f93\u5165\uff0c\u901a\u8fc7\u5f15\u5165\u8de8\u6a21\u6001\u6ce8\u610f\u529b\u673a\u5236\uff08<\/strong>cross-attention<\/strong>\uff09<\/strong>\uff0c\u6709\u6548\u6355\u6349\u5438\u9644\u8d28\u4e0e\u8868\u9762\u539f\u5b50\u4e4b\u95f4\u7684\u590d\u6742\u4ea4\u4e92\uff0c\u4ece\u800c\u907f\u514d\u4e86\u5bf9\u6240\u6709\u53ef\u80fd\u5438\u9644\u6784\u578b\u7684\u7a77\u4e3e\u8ba1\u7b97\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cA multi-modal transformer for predicting global minimum adsorption energy\u300d\u4e3a\u9898\uff0c\u4e8e\u00a02025\u00a0\u5e744\u00a0\u6708\u00a04\u00a0\u65e5\u520a\u767b\u4e8e\u300aNature Communications<\/em>\u300b<\/p>\n

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

AdsMT<\/strong>\u6a21\u578b\u67b6\u6784<\/strong><\/p>\n

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

AdsMT\u00a0\u6846\u67b6\u7531\u4e09\u4e2a\u6a21\u5757\u7ec4\u6210\uff1a\u7528\u4e8e\u7f16\u7801\u50ac\u5316\u5242\u8868\u9762\u7684\u56fe\u7f16\u7801\u5668<\/strong>\u3001\u7528\u4e8e\u7f16\u7801\u5438\u9644\u8d28\u7684\u5411\u91cf\u7f16\u7801\u5668<\/strong>\uff0c\u4ee5\u53ca\u7528\u4e8e\u878d\u5408\u8868\u5f81\u5e76\u9884\u6d4b<\/strong>\u00a0GMAE\u00a0<\/strong>\u7684\u8de8\u6a21\u6001\u7f16\u7801\u5668<\/strong>\u3002<\/p>\n

\u5176\u4e2d\uff0c\u8de8\u6a21\u6001\u7f16\u7801\u5668\u7ed3\u5408\u4e86\u8de8\u6ce8\u610f\u529b\uff08<\/strong>cross-attention<\/strong>\uff09<\/strong>\u4e0e\u81ea\u6ce8\u610f\u529b\uff08self-attention<\/strong>\uff09<\/strong>\u4e24\u79cd\u673a\u5236\uff0c\u7cbe\u7ec6\u5efa\u6a21\u5438\u9644\u8d28\u4e0e\u8868\u9762\u539f\u5b50\u4e4b\u95f4\u7684\u590d\u6742\u4ea4\u4e92\u3002<\/p>\n

\u5728\u7b2c\u4e00\u4e2a\u8de8\u6ce8\u610f\u529b\u5c42\u4e2d\uff0c\u5438\u9644\u8d28\u5411\u91cf\u8868\u5f81\u4e0e\u8868\u9762\u56fe\u7ed3\u6784\u8868\u5f81\u62fc\u63a5\u5f62\u6210\u67e5\u8be2\u77e9\u9635\uff08<\/strong>Q<\/strong>\uff09<\/strong>\uff0c\u800c\u539f\u5b50\u5d4c\u5165\uff08<\/strong>atomic embeddings<\/strong>\uff09\u4e0e\u539f\u5b50\u6df1\u5ea6\u5d4c\u5165\uff08<\/strong>depth embeddings<\/strong>\uff09\u5219\u4f5c\u4e3a\u952e\uff08<\/strong>K<\/strong>\uff09\u548c\u503c\uff08<\/strong>V<\/strong>\uff09\u77e9\u9635\u8f93\u5165<\/strong>\u3002\u5176\u4e2d\uff0c\u539f\u5b50\u6df1\u5ea6\u5411\u91cf\u7528\u4e8e\u7f16\u7801\u539f\u5b50\u5728\u8868\u9762\u7ed3\u6784\u4e2d\u7684\u76f8\u5bf9\u5c42\u7ea7\u4f4d\u7f6e\uff08\u5982\u9876\u5c42\u6216\u5e95\u5c42\u539f\u5b50\uff09\uff0c\u5e2e\u52a9\u6a21\u578b\u7406\u89e3\u5438\u9644\u4f4d\u70b9\u7684\u7a7a\u95f4\u5206\u5e03\u3002<\/p>\n

\u968f\u540e\u5728\u81ea\u6ce8\u610f\u529b\u5c42\u4e2d\uff0c\u5438\u9644\u8d28\u3001\u8868\u9762\u539f\u5b50\u53ca\u5176\u7ed3\u6784\u4fe1\u606f\u88ab\u7edf\u4e00\u5806\u53e0\u8f93\u5165\uff0c\u8fdb\u4e00\u6b65\u901a\u8fc7\u81ea\u6ce8\u610f\u529b\u673a\u5236\uff08Q=K=V\uff09\u6574\u5408\u4e3a\u7edf\u4e00\u7684\u591a\u6a21\u6001\u8868\u5f81\uff0c\u7528\u4e8e\u6700\u7ec8\u7684\u5438\u9644\u80fd\u9884\u6d4b\u3002<\/p>\n

GMAE\u00a0<\/strong>\u57fa\u51c6\u6570\u636e\u96c6<\/strong><\/p>\n

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

\u4e3a\u7cfb\u7edf\u8bc4\u4f30\u6a21\u578b\u5728\u4e0d\u540c\u573a\u666f\u4e0b\u7684\u6cdb\u5316\u80fd\u529b\uff0c\u7814\u7a76\u56e2\u961f\u6784\u5efa\u4e86\u4e09\u4e2a\u5177\u6709\u4ee3\u8868\u6027\u7684\u7528\u4e8e\u9884\u6d4b\u5168\u5c40\u6700\u4f4e\u5438\u9644\u80fd\uff08GMAE\uff09\u7684\u57fa\u51c6\u6570\u636e\u96c6\uff0c\u5206\u522b\u4e3a\u00a0OCD-GMAE<\/strong>\u3001Alloy-GMAE<\/strong>\u548c\u00a0FG-GMAE<\/strong>\u3002\u6bcf\u4e2a\u6837\u672c\u5bf9\u5e94\u4e00\u4e2a\u552f\u4e00\u7684\u50ac\u5316\u5242\u8868\u9762\u4e0e\u5438\u9644\u8d28\u7ec4\u5408<\/strong>\uff0c\u4e3a\u00a0AdsMT\u00a0\u53ca\u540e\u7eed\u7814\u7a76\u63d0\u4f9b\u4e86\u7a33\u5b9a\u3001\u53ef\u9760\u7684\u8bc4\u6d4b\u57fa\u7840\u3002<\/p>\n

AdsMT\u00a0<\/strong>\u6a21\u578b\u8868\u73b0\u53ca\u8fc1\u79fb\u5b66\u4e60<\/strong><\/p>\n

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

AdsMT\u00a0\u878d\u5408\u4e86\u5b9a\u5236\u5316\u56fe\u7f16\u7801\u5668\u4e0e\u8fc1\u79fb\u5b66\u4e60\u7b56\u7565<\/strong>\uff0c\u5c55\u73b0\u51fa\u4f18\u5f02\u7684\u9884\u6d4b\u6027\u80fd\u3002\u7814\u7a76\u56e2\u961f\u4e13\u95e8\u8bbe\u8ba1\u4e86\u4e00\u79cd\u56fe\u795e\u7ecf\u7f51\u7edc\u00a0Transformer\u00a0\u7f16\u7801\u5668\u2014\u2014AdsGT<\/strong>\uff0c\u7528\u4e8e\u9ad8\u6548\u63d0\u53d6\u8868\u9762\u539f\u5b50\u95f4\u7684\u7ed3\u6784\u4fe1\u606f\u3002\u4e3a\u7cfb\u7edf\u8bc4\u4f30\u5176\u6027\u80fd\uff0c\u56e2\u961f\u5c06\u00a0AdsGT\u00a0\u4e0e\u73b0\u6709\u591a\u79cd\u4e3b\u6d41\u56fe\u7f16\u7801\u5668\u8fdb\u884c\u4e86\u5bf9\u6bd4\uff0c\u5e76\u5728\u4e0a\u8ff0\u4e09\u4e2a\u00a0GMAE\u00a0\u57fa\u51c6\u6570\u636e\u96c6\u4e0a\u8fdb\u884c\u4e86\u7edf\u4e00\u8bc4\u6d4b\u3002\u9664\u4e86\u91c7\u7528\u5e73\u5747\u7edd\u5bf9\u8bef\u5dee\uff08MAE\uff09\u4f5c\u4e3a\u57fa\u672c\u6307\u6807\uff0c\u7814\u7a76\u8fd8\u5f15\u5165\u4e86\u4e00\u4e2a\u66f4\u52a0\u4e25\u683c\u7684\u8bc4\u4ef7\u6807\u51c6\u2014\u2014\u6210\u529f\u7387\uff08<\/strong>Success Rate, SR<\/strong>\uff09<\/strong>\uff0c\u5373\u9884\u6d4b\u503c\u4e0e\u00a0DFT\u00a0\u771f\u503c\u8bef\u5dee\u5c0f\u4e8e\u00a00.1 eV\u00a0\u7684\u6bd4\u4f8b\u3002<\/p>\n

\u7ed3\u679c\u663e\u793a\uff0cAdsMT\u00a0\u7ed3\u5408\u00a0AdsGT\u7f16\u7801\u5668\u540e\u7684\u8868\u73b0\u76f8\u8f83\u4e8e\u7ed3\u5408\u5176\u4ed6\u56fe\u7f16\u7801\u5668\u800c\u8a00\u66f4\u52a0\u4f18\u5f02\uff0c\u5728Alloy-GMAE\u00a0<\/strong>\u6570\u636e\u96c6<\/strong>\u4e0a\uff0c\u8fbe\u5230\u4e86\u00a00.143 eV\u00a0<\/strong>\u7684<\/strong>\u00a0MAE<\/strong>\u548c\u00a066.3%\u00a0<\/strong>\u7684<\/strong>\u00a0SR<\/strong>\uff0c\u5728\u00a0FG-GMAE\u00a0<\/strong>\u6570\u636e\u96c6<\/strong>\u4e2d\uff0c\u53d6\u5f97\u7684\u6700\u4f4e<\/strong>\u00a0MAE\u00a0<\/strong>\u4e3a<\/strong>\u00a00.095 eV<\/strong>\uff0c<\/strong>SR\u00a0<\/strong>\u8fbe\u5230<\/strong>\u00a071.9%<\/strong>\u3002<\/p>\n

\u4e3a\u8fdb\u4e00\u6b65\u63d0\u5347\u6a21\u578b\u5728\u6570\u636e\u7a00\u7f3a\u573a\u666f\u4e0b\u7684\u8868\u73b0\uff08\u5982\u6570\u636e\u70b9\u5c0f\u4e8e\u4e00\u5343\u4e14\u8868\u9762\u6210\u5206\u590d\u6742\uff0c\u6d89\u53ca\u00a054\u00a0\u79cd\u5143\u7d20\u7684\u00a0OCD-GMAE\u00a0<\/strong>\u6570\u636e\u96c6<\/strong>\uff09\uff0c\u7814\u7a76\u56e2\u961f\u5f15\u5165\u4e86\u8fc1\u79fb\u5b66\u4e60\u7b56\u7565<\/strong>\uff0c\u5148\u5728\u5305\u542b\u5c40\u90e8\u6700\u4f4e\u5438\u9644\u80fd\uff08LMAE\uff09\u7684\u5927\u578b\u6570\u636e\u96c6\u4e0a\u8fdb\u884c\u9884\u8bad\u7ec3\u3002<\/p>\n

\u4e3a\u6b64\uff0c\u7814\u7a76\u56e2\u961f\u4ece\u00a0OC20\u00a0\u6570\u636e\u96c6\u4e2d\u6e05\u6d17\u6784\u5efa\u4e86\u4e00\u4e2a\u65b0\u6570\u636e\u96c6\u00a0OC20-LMAE<\/strong>\uff0c\u6db5\u76d6\u00a036\u00a0\u4e07\u4f59\u7ec4\u8868\u9762\/\u5438\u9644\u8d28\u7ec4\u5408\u4e0e\u5176\u5bf9\u5e94\u7684\u00a0LMAE\u00a0\u503c\u3002\u5728\u6b64\u57fa\u7840\u4e0a\u8fdb\u884c\u8fc1\u79fb\u5b66\u4e60\u540e\uff0cAdsMT\u00a0\u5728\u00a0OCD-GMAE\u00a0<\/strong>\u4e0a\u53d6\u5f97\u4e86\u663e\u8457\u63d0\u5347\uff0cMAE\u00a0<\/strong>\u964d\u81f3\u00a0<\/strong>0.389 eV<\/strong>\uff0cSR\u00a0<\/strong>\u63d0\u9ad8\u81f3\u00a0<\/strong>22.0%<\/strong>\u3002<\/p>\n

\u6a21\u578b\u53ef\u89e3\u91ca\u6027\uff1a\u6700\u4f18\u5438\u9644\u4f4d\u70b9\u8bc6\u522b<\/strong><\/p>\n

\u9664\u4e86\u9884\u6d4b\u5438\u9644\u80fd\u5916\uff0c\u8bc6\u522b\u6700\u4f18\u5438\u9644\u4f4d\u70b9<\/strong>\u5728\u50ac\u5316\u5242\u8bbe\u8ba1\u4e0e\u53cd\u5e94\u673a\u7406\u7814\u7a76\u4e2d\u540c\u6837\u81f3\u5173\u91cd\u8981\u3002\u5bf9\u6b64\uff0c\u7814\u7a76\u56e2\u961f\u8fdb\u4e00\u6b65\u63a2\u7d22\u4e86\u8de8\u6ce8\u610f\u529b\u5c42\u4e2d\u7684\u6ce8\u610f\u529b\u5206\u6570<\/strong>\uff0c\u7528\u4e8e\u4f30\u8ba1\u8868\u9762\u4e0a\u6700\u6709\u53ef\u80fd\u53d1\u751f\u5438\u9644\u7684\u4f4d\u7f6e\u3002\u503c\u5f97\u4e00\u63d0\u7684\u662f\uff0cAdsMT\u00a0<\/strong>\u5728\u8bad\u7ec3\u65f6\u5e76\u672a\u63a5\u6536\u4efb\u4f55\u5438\u9644\u4f4d\u70b9\u6216\u6784\u578b\u4fe1\u606f<\/strong>\uff0c\u4f46\u5176\u9884\u6d4b\u7ed3\u679c\u4e0e\u00a0DFT\u00a0\u57fa\u51c6\u6570\u636e\u5177\u6709\u8f83\u9ad8\u4e00\u81f4\u6027\uff0c\u5c55\u73b0\u51fa\u51fa\u8272\u7684\u53ef\u89e3\u91ca\u6027\u548c\u5b9e\u9645\u5e94\u7528\u6f5c\u529b\u3002<\/p>\n

\u4e0d\u786e\u5b9a\u6027\u91cf\u5316\u8bc4\u4f30<\/strong><\/p>\n

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