{"id":1073439,"date":"2024-07-23T10:19:00","date_gmt":"2024-07-23T17:19:00","guid":{"rendered":"https:\/\/newed.any0.dpdns.org\/en-us\/research\/?post_type=msr-blog-post&p=1073439"},"modified":"2024-09-25T04:23:33","modified_gmt":"2024-09-25T11:23:33","slug":"lsr-mp","status":"publish","type":"msr-blog-post","link":"https:\/\/newed.any0.dpdns.org\/en-us\/research\/articles\/lsr-mp\/","title":{"rendered":"LSR-MP\uff1a\u7a81\u7834\u5206\u5b50\u6a21\u62df\u74f6\u9888\uff0c\u63a2\u7d22\u77e5\u8bc6\u5f15\u5bfc\u7684AI\u8303\u5f0f"},"content":{"rendered":"\n

\u4f5c\u8005\uff1a\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3<\/em><\/p>\n\n\n\n

\u7f16\u8005\u6309\uff1a\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u5728\u65b0\u836f\u5f00\u53d1\u3001\u6750\u6599\u8bbe\u8ba1\u7b49\u9886\u57df\u53d1\u6325\u7740\u91cd\u8981\u4f5c\u7528\u3002\u8fd1\u5e74\u6765\u673a\u5668\u5b66\u4e60\u6280\u672f\u7684\u4e0d\u65ad\u53d1\u5c55\uff0c\u4f7f\u5f97\u5176\u5bf9\u5206\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u7684\u523b\u753b\u4e5f\u66f4\u52a0\u7cbe\u786e\uff0c\u4f46\u5374\u9762\u4e34\u7740\u968f\u5206\u5b50\u4f53\u7cfb\u6269\u5927\uff0c\u8ba1\u7b97\u6548\u7387\u964d\u4f4e\u548c\u957f\u7a0b\u4fe1\u606f\u4e22\u5931\u7684\u96be\u9898\u3002\u5728\u6b64\u80cc\u666f\u4e0b\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u540c\u8036\u9c81\u5927\u5b66\u3001\u897f\u5b89\u4ea4\u901a\u5927\u5b66\u63d0\u51fa\u4e86\u4e00\u79cd\u540d\u4e3a LSR-MP \u7684\u65b0\u578b\u5206\u5b50\u52a8\u529b\u5b66\u673a\u5668\u5b66\u4e60\u6846\u67b6\u3002\u8be5\u6846\u67b6\u7ed3\u5408\u4e86\u7269\u7406\u6d1e\u89c1\u548c\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\uff0c\u901a\u8fc7\u5728\u539f\u5b50\/\u5206\u5b50\u7247\u6bb5\u4e0a\u5206\u522b\u5efa\u6a21\u77ed\u7a0b\u548c\u957f\u7a0b\u6548\u5e94\uff0c\u4e3a\u5927\u89c4\u6a21\u5206\u5b50\u4f53\u7cfb\u7684\u9ad8\u7cbe\u5ea6\u3001\u9ad8\u6548\u6a21\u62df\u5f00\u8f9f\u4e86\u65b0\u7684\u9014\u5f84\u3002<\/p>\n\n\n\n

\n\n\n\n

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\u8fd1\u65e5\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\uff08Microsoft Research AI for Science\uff09\u643a\u624b\u8036\u9c81\u5927\u5b66\u3001\u897f\u5b89\u4ea4\u901a\u5927\u5b66\u63d0\u51fa\u4e86\u4e00\u79cd\u540d\u4e3a LSR-MP \u7684\u65b0\u578b\u5206\u5b50\u52a8\u529b\u5b66\u673a\u5668\u5b66\u4e60\u6846\u67b6\u3002\u8be5\u6846\u67b6\u5de7\u5999\u878d\u5408\u4e86\u91cf\u5b50\u5316\u5b66\u9886\u57df\u7684\u5206\u5272\u601d\u60f3\u4e0e\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\u6280\u672f\uff0c\u5728\u7cbe\u51c6\u6355\u6349\u5206\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u7684\u540c\u65f6\uff0c\u5927\u5e45\u63d0\u5347\u4e86\u8ba1\u7b97\u6548\u7387\u3002\u76f8\u5173\u8bba\u6587\u5df2\u88ab\u56fd\u9645\u4eba\u5de5\u667a\u80fd\u9876\u7ea7\u5b66\u672f\u4f1a\u8bae\u4e4b\u4e00\u7684 ICLR 2024 \u63a5\u6536\u3002<\/p>\n\n\n\n

\"Long-short-range<\/figure>\n\n\n\n

\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/openreview.net\/pdf?id=rvDQtdMnOl (opens in new tab)<\/span><\/a><\/p>\n\n\n\n

\u63a2\u7d22\u591a\u5c3a\u5ea6\u76f8\u4e92\u4f5c\u7528\u5efa\u6a21\u7684\u53ef\u6269\u5c55\u6027<\/h2>\n\n\n\n

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LSR-MP\uff1a\u878d\u5408\u7269\u7406\u6d1e\u89c1\u7684\u5206\u5b50\u52a8\u529b\u5b66\u5b66\u4e60\u8303\u5f0f<\/h2>\n\n\n\n

LSR-MP \u6846\u67b6\u7ed3\u5408\u4e86\u7269\u7406\u6d1e\u89c1\u548c\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\uff0c\u53ef\u4ee5\u770b\u4f5c\u662f\u5bf9\u73b0\u6709 EGNNs \u7684\u6269\u5c55\u3002\u5982\u56fe1\u6240\u793a\uff0c\u8be5\u6846\u67b6\u7684\u6838\u5fc3\u5728\u4e8e\u5f15\u5165\u4e86\u5206\u5b50\u7247\u6bb5\u7684\u6982\u5ff5\uff0c\u5e76\u5728\u539f\u5b50\/\u5206\u5b50\u7247\u6bb5\u4e24\u4e2a\u5c42\u6b21\u4e0a\u5206\u522b\u5efa\u6a21\u77ed\u7a0b\u548c\u957f\u7a0b\u6548\u5e94\u3002<\/p>\n\n\n\n

\"LSR-MP
\u56fe1\uff1aLSR-MP \u6846\u67b6\u793a\u610f\u56fe<\/figcaption><\/figure>\n\n\n\n

\u5177\u4f53\u800c\u8a00\uff0cLSR-MP \u6846\u67b6\u5305\u542b\u4e09\u4e2a\u5173\u952e\u6a21\u5757:\u77ed\u7a0b\u6a21\u5757\u3001\u5206\u5272\u6a21\u5757\u548c\u957f\u7a0b\u6a21\u5757\u3002\u77ed\u7a0b\u6a21\u5757\u4f1a\u91c7\u7528 EGNNs\uff0c\u5728\u539f\u5b50\u7684\u5c40\u90e8\u90bb\u57df\u5185\u4f20\u9012\u4fe1\u606f\uff0c\u6355\u6349\u5316\u5b66\u952e\u3001\u952e\u89d2\u7b49\u51e0\u4f55\u4fe1\u606f\u3002\u8fd9\u4e00\u8fc7\u7a0b\u53ef\u4ee5\u770b\u4f5c\u5728\u7531\u77ed\u7a0b\u622a\u65ad\u534a\u5f84\u5b9a\u4e49\u7684\u5b50\u56fe\u4e0a\u8fdb\u884c\u6d88\u606f\u4f20\u9012\u3002\u5206\u5272\u6a21\u5757\u5219\u4f1a\u4f7f\u7528 BRICS \uff08Breaking of Retrosynthetically Interesting Chemical Substructures\uff09\u7b97\u6cd5\uff0c\u57fa\u4e8e\u5316\u5b66\u542f\u53d1\u5f0f\u89c4\u5219\uff0c\u5c06\u5206\u5b50\u975e\u91cd\u53e0\u5730\u5212\u5206\u4e3a\u591a\u4e2a\u7247\u6bb5\u3002\u6bcf\u4e2a\u7247\u6bb5\u7684\u8868\u793a\u4f1a\u901a\u8fc7\u6c42\u548c\u5176\u5305\u542b\u7684\u539f\u5b50\u8868\u793a\u800c\u5f97\u5230\u3002\u672c\u8d28\u4e0a\uff0c\u5206\u5272\u6a21\u5757\u662f\u5728\u539f\u5b50\u548c\u7247\u6bb5\u7684\u7c92\u5ea6\u95f4\u5efa\u7acb\u6620\u5c04\u3002\u800c\u957f\u7a0b\u6a21\u5757\u4e3b\u8981\u8d1f\u8d23\u6355\u6349\u7247\u6bb5\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u3002\u7814\u7a76\u5458\u4eec\u6784\u5efa\u4e86\u4e00\u4e2a\u539f\u5b50-\u5206\u5b50\u7247\u6bb5\u7684\u4e8c\u90e8\u56fe\uff0c\u5176\u4e2d\u539f\u5b50\u548c\u5206\u5b50\u7247\u6bb5\u4e4b\u95f4\u7684\u8fb9\u7531\u4e00\u4e2a\u8f83\u5927\u7684\u957f\u7a0b\u622a\u65ad\u534a\u5f84\u5b9a\u4e49\u3002\u5728\u6b64\u4e8c\u90e8\u56fe\u4e0a\uff0c\u7814\u7a76\u5458\u4eec\u8fd8\u8bbe\u8ba1\u4e86\u65b9\u5411\u6027\u6ce8\u610f\u529b\u673a\u5236\uff0c\u7528\u4e8e\u957f\u7a0b\u4fe1\u606f\u4f20\u9012\u3002<\/p>\n\n\n\n

    \n
  • BRICS \u662f\u4e00\u79cd\u57fa\u4e8e\u89c4\u5219\u7684\u5316\u5b66\u5206\u5272\u7b97\u6cd5\uff0c\u5982\u56fe2\u6240\u793a\uff0c\u5e38\u7528\u4e8e\u5c06\u5927\u578b\u5206\u5b50\u5212\u5206\u4e3a\u5408\u9002\u7684\u7247\u6bb5\uff0c\u4ee5\u4fbf\u8fdb\u884c\u91cf\u5b50\u5316\u5b66\u8ba1\u7b97\u6216\u673a\u5668\u5b66\u4e60\u5efa\u6a21\u3002\u5176\u57fa\u672c\u539f\u7406\u5982\u4e0b:<\/li>\n\n\n\n
  • \u9884\u5b9a\u4e49\u5316\u5b66\u952e\u6a21\u5f0f\uff1aBRICS \u9884\u5b9a\u4e49\u4e8616\u79cd\u5316\u5b66\u952e\u6a21\u5f0f\uff0c\u8fd9\u4e9b\u6a21\u5f0f\u662f\u7531\u6709\u673a\u5316\u5b66\u4e13\u5bb6\u6839\u636e\u7ecf\u9a8c\u603b\u7ed3\u7684\uff0c\u4ee3\u8868\u4e86\u5206\u5b50\u4e2d\u76f8\u5bf9\u5bb9\u6613\u65ad\u88c2\u7684\u952e\u3002\u4f8b\u5982\uff0c\u78b3-\u6742\u539f\u5b50\u952e\uff0c\u82c4\u4f4d C-C \u952e\u7b49\u3002<\/li>\n\n\n\n
  • \u65ad\u952e\uff1a\u5bf9\u4e8e\u8f93\u5165\u7684\u5206\u5b50\uff0cBRICS \u5148\u8bc6\u522b\u5176\u4e2d\u7b26\u5408\u9884\u5b9a\u4e49\u6a21\u5f0f\u7684\u5316\u5b66\u952e\uff0c\u5c06\u5206\u5b50\u6309\u7167\u8fd9\u4e9b\u952e\u65ad\u5f00\uff0c\u6765\u5f97\u5230\u4e00\u7cfb\u5217\u7247\u6bb5\u3002<\/li>\n\n\n\n
  • \u7247\u6bb5\u4fee\u9970\uff1a\u65ad\u952e\u540e\u7684\u7247\u6bb5\u901a\u5e38\u5e26\u6709\u60ac\u6302\u952e\uff0cBRICS \u4f1a\u5728\u65ad\u952e\u5904\u52a0\u4e0a\u5408\u9002\u7684\u539f\u5b50\uff08\u901a\u5e38\u662f\u6c22\u539f\u5b50\uff09\uff0c\u4ee5\u4f7f\u5f97\u7247\u6bb5\u5728\u5316\u5b66\u4e0a\u7a33\u5b9a\u3002<\/li>\n\n\n\n
  • \u7247\u6bb5\u8fc7\u6ee4\uff1aBRICS \u8fd8\u4f1a\u5bf9\u751f\u6210\u7684\u7247\u6bb5\u8fdb\u884c\u540e\u5904\u7406\uff0c\u5305\u62ec\u53bb\u9664\u8fc7\u5c0f\u7684\u7247\u6bb5\uff08\u5982\u5355\u4e2a\u539f\u5b50\uff09\u3001\u53bb\u9664\u91cd\u590d\u7247\u6bb5\u7b49\uff0c\u4ee5\u4fdd\u8bc1\u7247\u6bb5\u96c6\u5408\u7684\u5408\u7406\u6027\u3002<\/li>\n<\/ul>\n\n\n\n

    \u4e0e\u5176\u4ed6\u57fa\u4e8e\u56fe\u7684\u5206\u5272\u7b97\u6cd5\u76f8\u6bd4\uff0cBRICS \u5177\u6709\u663e\u8457\u4f18\u52bf\u3002\u5b83\u4e0d\u4ec5\u80fd\u591f\u5229\u7528\u5316\u5b66\u5bb6\u7ecf\u9a8c\u4e2d\u9884\u5b9a\u4e49\u7684\u5316\u5b66\u952e\u6a21\u5f0f\uff0c\u751f\u6210\u5408\u7406\u4e14\u7b26\u5408\u5316\u5b66\u76f4\u89c9\u7684\u7247\u6bb5\uff0c\u800c\u4e14\u80fd\u591f\u5728\u5206\u5272\u8fc7\u7a0b\u4e2d\u6700\u5927\u7a0b\u5ea6\u5730\u4fdd\u7559\u5206\u5b50\u7684\u5316\u5b66\u7279\u5f81\uff0c\u4f7f\u5f97\u751f\u6210\u7684\u7247\u6bb5\u5728\u540e\u7eed\u5efa\u6a21\u4e2d\u66f4\u5177\u4ee3\u8868\u6027\u3002\u6b64\u5916\uff0cBRICS \u4f5c\u4e3a\u4e00\u79cd\u57fa\u4e8e\u89c4\u5219\u7684\u7b97\u6cd5\uff0c\u5176\u8ba1\u7b97\u6548\u7387\u8f83\u9ad8\uff0c\u7279\u522b\u9002\u5408\u5904\u7406\u5927\u89c4\u6a21\u6570\u636e\u96c6\u3002<\/p>\n\n\n\n

    BRICS \u7b97\u6cd5\u5728\u7247\u6bb5\u751f\u6210\u9886\u57df\u88ab\u5e7f\u6cdb\u4f7f\u7528\uff0c\u5e76\u5728\u591a\u4e2a\u5206\u5b50\u6a21\u62df\u4efb\u52a1\u4e2d\u53d6\u5f97\u4e86\u4e0d\u9519\u7684\u6548\u679c\u3002\u5728 LSR-MP \u6846\u67b6\u4e2d\uff0cBRICS \u626e\u6f14\u7740\u91cd\u8981\u7684\u89d2\u8272\uff0c\u8d1f\u8d23\u5728\u539f\u5b50-\u7247\u6bb5\u4e24\u4e2a\u7c92\u5ea6\u4e4b\u95f4\u5efa\u7acb\u8054\u7cfb\uff0c\u4e3a\u957f\u77ed\u7a0b\u4fe1\u606f\u4f20\u9012\u63d0\u4f9b\u57fa\u7840\u3002<\/p>\n\n\n\n

    \"LSR-MP
    \u56fe2\uff1aBRICS \u6846\u67b6\u793a\u610f\u56fe<\/figcaption><\/figure>\n\n\n\n

    \u901a\u8fc7\u77ed\u7a0b\u6a21\u5757\u5904\u7406\u5c40\u90e8\u76f8\u4e92\u4f5c\u7528\uff0c\u5e76\u7528\u957f\u7a0b\u6a21\u5757\u8865\u8db3\u957f\u7a0b\u76f8\u4e92\u4f5c\u7528\uff0cLSR-MP \u6846\u67b6\u5728\u5904\u7406\u5927\u578b\u5206\u5b50\u4f53\u7cfb\u65f6\uff0c\u5e73\u8861\u4e86\u8ba1\u7b97\u6548\u7387\u548c\u7269\u7406\u51c6\u786e\u6027\u3002\u540c\u65f6\uff0c\u5206\u5272\u6a21\u5757\u5145\u5f53\u4e86\u539f\u5b50\/\u5206\u5b50\u7247\u6bb5\u7c92\u5ea6\u4e4b\u95f4\u7684\u6865\u6881\uff0c\u4f7f\u8be5\u6846\u67b6\u80fd\u591f\u7075\u6d3b\u5904\u7406\u4e0d\u540c\u7684\u5c3a\u5ea6\u4f53\u7cfb\u3002<\/p>\n\n\n\n

    \u6839\u636e\u7814\u7a76\uff0cLSR-MP \u6846\u67b6\u5728\u6570\u5b66\u4e0a\u8fd8\u5177\u6709\u7b49\u53d8\u6027\uff0c\u8fd9\u610f\u5473\u7740\u5b83\u80fd\u5f88\u597d\u5730\u9002\u5e94\u5206\u5b50\u4f53\u7cfb\u7684\u5e73\u79fb\u3001\u65cb\u8f6c\u7b49\u5bf9\u79f0\u6027\uff0c\u800c\u8fd9\u662f\u7cbe\u51c6\u5206\u5b50\u6a21\u62df\u7684\u5173\u952e\u3002\u6b64\u5916\uff0c\u901a\u8fc7\u5f15\u5165\u57fa\u4e8e\u7247\u6bb5\u7684\u957f\u7a0b\u4fe1\u606f\u4f20\u9012\uff0cLSR-MP \u6846\u67b6\u80fd\u591f\u7f13\u89e3\u56fe\u795e\u7ecf\u7f51\u7edc\u4e2d\u7684\u8fc7\u5ea6\u6324\u538b\u95ee\u9898\uff0c\u63d0\u9ad8\u6df1\u5c42\u7f51\u7edc\u7684\u5b66\u4e60\u80fd\u529b\u3002<\/p>\n\n\n\n

    \u9ad8\u6548\u80fd\u9884\u6d4b\uff0c\u8de8\u6a21\u578b\u6027\u80fd\u63d0\u5347<\/h2>\n\n\n\n

    \u7814\u7a76\u5458\u4eec\u5728 MD22 \u548c Chignolin \u4e24\u4e2a\u5e7f\u6cdb\u4f7f\u7528\u7684\u57fa\u51c6\u6570\u636e\u96c6\u4e0a\uff0c\u5c06\u57fa\u4e8e LSR-MP \u7684 ViSNet-LSRM \u6a21\u578b\u4e0e\u591a\u4e2a SOTA \u6a21\u578b\u8fdb\u884c\u4e86\u7cfb\u7edf\u6bd4\u8f83\uff0c\u5176\u5b9e\u9a8c\u7ed3\u679c\u5747\u63d0\u5347\u663e\u8457\u3002<\/p>\n\n\n\n

    ViSNet-LSRM \u5728\u5927\u591a\u6570\u5206\u5b50\u7684\u80fd\u91cf\u548c\u529b\u9884\u6d4b\u4efb\u52a1\u4e0a\uff0c\u90fd\u53d6\u5f97\u4e86\u6700\u4f18\u8868\u73b0\u3002\u4ee5114\u4e2a\u539f\u5b50\u7ec4\u6210\u7684 AT-AT-CG-CG \u5206\u5b50\u4e3a\u4f8b\uff0cViSNet-LSRM \u5c06\u529b\u9884\u6d4b\u8bef\u5dee\u964d\u81f30.11 kcal\/mol\u00b7\u00c5\uff0c\u8f83\u4f18\u4e8e Equiformer \u7b49\u6a21\u578b15-40%\u3002\u5728166\u4e2a\u539f\u5b50\u7684 Chignolin \u86cb\u767d\u4e0a\uff0cViSNet-LSRM \u7684\u80fd\u91cf\u9884\u6d4b\u8bef\u5dee\u6bd4\u4e3b\u6d41\u6a21\u578b\u4f4e\u4e8630%\u4ee5\u4e0a\u3002<\/p>\n\n\n\n

    \u66f4\u91cd\u8981\u7684\u662f\uff0cViSNet-LSRM \u5728\u6a21\u578b\u6548\u7387\u4e0a\u540c\u6837\u8868\u73b0\u4f18\u79c0\u3002\u5b83\u7684\u53c2\u6570\u91cf\u4ec5\u4e3a Equiformer \u768456%\uff0c\u8fbe\u5230\u4e86\u4e0e\u4e4b\u76f8\u5f53\u751a\u81f3\u66f4\u4f18\u7684\u9884\u6d4b\u7cbe\u5ea6\u3002\u63a8\u7406\u901f\u5ea6\u4e0a\uff0cViSNet-LSRM \u4e5f\u6bd4\u4e3b\u6d41\u6a21\u578b\u5feb\u4e868~43\u500d\u3002<\/p>\n\n\n\n

    \u6b64\u5916\uff0c\u7814\u7a76\u5458\u4eec\u8003\u5bdf\u4e86 LSR-MP \u6846\u67b6\u7684\u53ef\u62d3\u5c55\u6027\uff08\u56fe3\uff09\u3002\u5b9e\u9a8c\u8868\u660e\uff0c\u5f53\u5c06 LSR-MP \u96c6\u6210\u5230 PaiNN\u3001Equiformer \u7b49\u4e0d\u540c\u7684 GNN \u6a21\u578b\u540e\uff0c\u5b83\u4eec\u7684\u9884\u6d4b\u8bef\u5dee\u5e73\u5747\u964d\u4f4e\u4e8630%\u4ee5\u4e0a\u3002\u8fd9\u8bc1\u5b9e\u4e86 LSR-MP \u5f15\u5165\u7684\u7269\u7406\u4fe1\u606f\u5177\u6709\u4e00\u5b9a\u7684\u201c\u666e\u4e16\u4ef7\u503c\u201d\uff0c\u80fd\u9002\u7528\u4e8e\u4e0d\u540c\u7684\u6a21\u578b\u3002<\/p>\n\n\n\n

    \"LSR-MP
    \u56fe3\uff1aLSR-MP \u7684\u53ef\u62d3\u5c55\u6027<\/figcaption><\/figure>\n\n\n\n

    \u6700\u540e\uff0c\u7814\u7a76\u5458\u4eec\u5bf9\u4e00\u4e2a\u6838\u82f7\u9178\u5206\u5b50\u4f53\u7cfb\uff08AT-AT\uff09\u8fdb\u884c\u4e86 20ps \u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff08\u5355\u6b65\u6b65\u957f\u4e3a1fs\uff09\uff0c\u4f7f\u7528 ViSNet-LSRM \u4f5c\u4e3a\u529b\u573a\uff0c\u5e76\u5728\u6052\u80fd\u91cf\u96c6\u5408\uff08NVE\uff09\u6761\u4ef6\u4e0b\u8fdb\u884c\u3002\u901a\u8fc7\u5206\u6790 AT-AT \u5206\u5b50\u7684\u632f\u52a8\u5149\u8c31\uff08\u5982\u56fe4\u6240\u793a\uff09\u53ef\u4ee5\u770b\u5230\uff0c\u5c3d\u7ba1\u4e0e DFT \u7ed3\u679c\u76f8\u6bd4\u5b58\u5728\u5fae\u5c0f\u7684\u5cf0\u5f3a\u5ea6\u5dee\u5f02\uff0c\u4f46 MD22 \u6570\u636e\u96c6\u4e2d\u7684\u8f68\u8ff9\u4e0e ViSNet-LSRM \u6a21\u62df\u7684\u8f68\u8ff9\u5c55\u73b0\u51fa\u4e86\u76f8\u4f3c\u7684\u632f\u52a8\u5149\u8c31\u3002\u8fd9\u4e00\u53d1\u73b0\u8868\u660e\uff0cLSR-MP \u7684\u6a21\u62df\u80fd\u591f\u51c6\u786e\u518d\u73b0\u5206\u5b50\u5728\u8f83\u957f\u65f6\u95f4\u5c3a\u5ea6\u4e0a\u7684\u5b9e\u9645\u632f\u52a8\u6a21\u5f0f\u3002<\/p>\n\n\n\n

    \"LSR-MP
    \u56fe4\uff1aLSR-MP \u5728\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u4e2d\u7684\u8868\u73b0<\/figcaption><\/figure>\n\n\n\n

    \u5c55\u671b\u672a\u6765\uff1a\u62d3\u5c55\u66f4\u5e7f\u6cdb\u7684\u7269\u7406\u5316\u5b66\u8fc7\u7a0b<\/h2>\n\n\n\n

    LSR-MP \u6846\u67b6\u4e3a\u5927\u89c4\u6a21\u5206\u5b50\u4f53\u7cfb\u7684\u9ad8\u7cbe\u5ea6\u3001\u9ad8\u6548\u6a21\u62df\u5f00\u8f9f\u4e86\u65b0\u7684\u9014\u5f84\u3002\u901a\u8fc7\u4ece\u91cf\u5316\u8ba1\u7b97\u4e2d\u63d0\u70bc\u7269\u7406\u89c4\u5f8b\uff08\u5982\u5316\u5b66\u5c40\u57df\u6027\uff09\uff0c\u5e76\u5c06\u5176\u878d\u5165\u5230 GNNs \u7684\u5f52\u7eb3\u504f\u7f6e\uff08\u5982\u65cb\u8f6c\u5e73\u79fb\u7b49\u53d8\u6027\uff09\u4e2d\uff0cLSR-MP \u5728\u7ecf\u9a8c\u6027\u548c\u7269\u7406\u53ef\u89e3\u91ca\u6027\u95f4\u5b9e\u73b0\u4e86\u5e73\u8861\uff0c\u4e3a\u6784\u5efa\u7b26\u5408\u79d1\u5b66\u89c4\u5f8b\u7684 AI \u6a21\u578b\u63d0\u4f9b\u4e86\u601d\u8def\u3002<\/p>\n\n\n\n

    \u8bba\u6587\u901a\u8baf\u4f5c\u8005\u3001\u5fae\u8f6f\u4e9a\u6d32\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u9ad8\u7ea7\u7814\u7a76\u5458\u9ec4\u9e9f\u8868\u793a\uff1a\u201c\u6211\u4eec\u671f\u5f85 LSR-MP \u6240\u5021\u5bfc\u7684\u2018\u77e5\u8bc6\u5f15\u5bfc\u7684 AI \u8303\u5f0f\u2019\u53ef\u4ee5\u5728\u66f4\u591a\u79d1\u5b66\u548c\u5de5\u7a0b\u9886\u57df\u5f00\u82b1\u7ed3\u679c\uff0c\u50ac\u751f\u51fa\u66f4\u591a\u50cf LSR-MP \u8fd9\u6837\u65e2\u6709\u521b\u65b0\u6027\uff0c\u53c8\u517c\u987e\u7269\u7406\u53ef\u89e3\u91ca\u6027\u7684 AI \u6a21\u578b\u3002\u201d<\/p>\n\n\n\n

    \u672a\u6765\uff0c\u7814\u7a76\u5458\u4eec\u5c06\u8fdb\u4e00\u6b65\u62d3\u5c55 LSR-MP\uff0c\u7528\u4e8e\u6a21\u62df\u5316\u5b66\u53cd\u5e94\u3001\u6750\u6599\u7f3a\u9677\u7b49\u66f4\u5e7f\u6cdb\u7684\u7269\u7406\u5316\u5b66\u8fc7\u7a0b\u3002\u65b9\u6cd5\u4e0a\uff0c\u4e5f\u5c06\u63a2\u7d22\u53ef\u5b66\u4e60\u7684\u81ea\u9002\u5e94\u5206\u5272\u7b56\u7565\uff0c\u8d4b\u4e88\u6a21\u578b\u201c\u81ea\u6211\u4f18\u5316\u201d\u7684\u80fd\u529b\u3002\u7ad9\u5728\u5206\u5b50\u6a21\u62df\u4e0e AI \u6280\u672f\u4ea4\u53c9\u7684\u524d\u6cbf\uff0cLSR-MP \u6846\u67b6\u6709\u671b\u4e3a\u52a0\u901f\u836f\u7269\u7814\u53d1\u3001\u65b0\u6750\u6599\u8bbe\u8ba1\u5e26\u6765\u65b0\u7684\u63a8\u52a8\u529b\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"

    \u4f5c\u8005\uff1a\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3 \u7f16\u8005\u6309\uff1a\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u5728\u65b0\u836f\u5f00\u53d1\u3001\u6750\u6599\u8bbe\u8ba1\u7b49\u9886\u57df\u53d1\u6325\u7740\u91cd\u8981\u4f5c\u7528\u3002\u8fd1\u5e74\u6765\u673a\u5668\u5b66\u4e60\u6280\u672f\u7684\u4e0d\u65ad\u53d1\u5c55\uff0c\u4f7f\u5f97\u5176\u5bf9\u5206\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u7684\u523b\u753b\u4e5f\u66f4\u52a0\u7cbe\u786e\uff0c\u4f46\u5374\u9762\u4e34\u7740\u968f\u5206\u5b50\u4f53\u7cfb\u6269\u5927\uff0c\u8ba1\u7b97\u6548\u7387\u964d\u4f4e\u548c\u957f\u7a0b\u4fe1\u606f\u4e22\u5931\u7684\u96be\u9898\u3002\u5728\u6b64\u80cc\u666f\u4e0b\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u540c\u8036\u9c81\u5927\u5b66\u3001\u897f\u5b89\u4ea4\u901a\u5927\u5b66\u63d0\u51fa\u4e86\u4e00\u79cd\u540d\u4e3a LSR-MP 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EGNNs\uff0c\u5728\u539f\u5b50\u7684\u5c40\u90e8\u90bb\u57df\u5185\u4f20\u9012\u4fe1\u606f\uff0c\u6355\u6349\u5316\u5b66\u952e\u3001\u952e\u89d2\u7b49\u51e0\u4f55\u4fe1\u606f\u3002\u8fd9\u4e00\u8fc7\u7a0b\u53ef\u4ee5\u770b\u4f5c\u5728\u7531\u77ed\u7a0b\u622a\u65ad\u534a\u5f84\u5b9a\u4e49\u7684\u5b50\u56fe\u4e0a\u8fdb\u884c\u6d88\u606f\u4f20\u9012\u3002\u5206\u5272\u6a21\u5757\u5219\u4f1a\u4f7f\u7528 BRICS \uff08Breaking of Retrosynthetically Interesting Chemical 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