{"id":38875,"date":"2025-02-25T00:00:52","date_gmt":"2025-02-24T16:00:52","guid":{"rendered":"https:\/\/17aitech.com\/?p=38875"},"modified":"2025-02-25T00:00:52","modified_gmt":"2025-02-24T16:00:52","slug":"%e9%80%9f%e5%ba%a6%e6%8f%90%e9%ab%9840w%e5%80%8d%ef%bc%8c%e7%89%9b%e6%b4%a5%e6%96%b0%e7%9a%84ml%e7%ad%96%e7%95%a5%e8%ae%a1%e7%ae%97%e8%9b%8b%e7%99%bd%e7%9a%84%e8%87%aa%e7%94%b1%e8%83%bd%e6%89%b0","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=38875","title":{"rendered":"\u901f\u5ea6\u63d0\u9ad840w\u500d\uff0c\u725b\u6d25\u65b0\u7684ML\u7b56\u7565\u8ba1\u7b97\u86cb\u767d\u7684\u81ea\u7531\u80fd\u6270\u52a8\uff0c\u52a9\u529b\u836f\u7269\u53d1\u73b0"},"content":{"rendered":"

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\u7f16\u8f91 | \u767d\u83dc\u53f6<\/p>\n

\u673a\u5668\u5b66\u4e60<\/mark>\u4e3a\u5feb\u901f\u51c6\u786e\u5730\u9884\u6d4b\u7ed3\u5408\u4eb2\u548c\u529b\u63d0\u4f9b\u4e86\u5de8\u5927\u7684\u5e0c\u671b\u3002\u7136\u800c\uff0c\u76ee\u524d\u7684\u6a21\u578b\u7f3a\u4e4f\u7a33\u5065\u7684\u8bc4\u4f30\uff0c\u65e0\u6cd5\u5b8c\u6210\uff08\u547d\u4e2d\u5230\uff09\u5148\u5bfc\u5316\u5408\u7269\u4f18\u5316\u4e2d\u9047\u5230\u7684\u4efb\u52a1\uff0c\u4f8b\u5982\u5bf9\u4e00\u7cfb\u5217\u540c\u7c7b\u914d\u4f53\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u8fdb\u884c\u6392\u5e8f\uff0c\u4ece\u800c\u9650\u5236\u4e86\u5b83\u4eec\u5728\u836f\u7269\u53d1\u73b0<\/mark>\u4e2d\u7684\u5e94\u7528\u3002<\/p>\n

\u725b\u6d25\u5927\u5b66\u7684\u7814\u7a76\u56e2\u961f\u9996\u5148\u63d0\u51fa\u4e86\u4e00\u79cd\u65b0\u7684\u57fa\u4e8e\u6ce8\u610f\u529b\u7684\u56fe\u795e\u7ecf\u7f51\u7edc<\/mark>\u6a21\u578b AEV-PLIG\uff08\u539f\u5b50\u73af\u5883\u5411\u91cf-\u86cb\u767d\u8d28\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u56fe\uff09\uff0c\u4ee5\u89e3\u51b3\u8fd9\u4e9b\u95ee\u9898\u3002\u5176\u6b21\uff0c\u4ed6\u4eec\u63d0\u51fa\u4e86\u4e00\u79cd\u65b0\u7684\u3001\u66f4\u771f\u5b9e\u7684\u5206\u5e03\u5916\u6d4b\u8bd5\u96c6\uff08out-of-distribution test set\uff09\uff0c\u79f0\u4e3a OOD \u6d4b\u8bd5\u3002<\/p>\n

\u7814\u7a76\u4eba\u5458\u5728\u8fd9\u4e2a\u5305\u542b CASF-2016 \u548c\u7528\u4e8e\u81ea\u7531\u80fd\u6270\u52a8 (FEP) \u8ba1\u7b97\u7684\u6d4b\u8bd5\u96c6\u4e0a\uff0c\u5bf9\u8be5\u6a21\u578b\u8fdb\u884c\u57fa\u51c6<\/mark>\u6d4b\u8bd5\uff0c\u7a81\u663e\u4e86 AEV-PLIG \u7684\u7ade\u4e89\u6027\u80fd\uff0c\u540c\u65f6\u5bf9\u5177\u6709\u4e25\u683c\u57fa\u4e8e\u7269\u7406\u7684\u65b9\u6cd5\u7684\u673a\u5668\u5b66\u4e60<\/mark>\u6a21\u578b\u63d0\u4f9b\u4e86\u73b0\u5b9e\u7684\u8bc4\u4f30\u3002<\/p>\n

\u56e2\u961f\u8fd8\u5c55\u793a\u4e86\u5982\u4f55\u5229\u7528\u589e\u5f3a\u6570\u636e\uff08\u4f7f\u7528\u57fa\u4e8e\u6a21\u677f\u7684\u5efa\u6a21\u6216\u5206\u5b50\u5bf9\u63a5\u751f\u6210\uff09\u6765\u663e\u8457\u6539\u5584\u7ed3\u5408\u4eb2\u548c\u529b\u9884\u6d4b\u76f8\u5173\u6027\u548c FEP \u57fa\u51c6<\/mark>\u4e0a\u7684\u6392\u540d\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cNarrowing the gap between machine learning scoring functions and free energy perturbation using augmented data<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2025 \u5e74 2 \u6708 8 \u65e5\u53d1\u5e03\u5728\u300aCommunications Chemistry<\/em>\u300b\u3002<\/p>\n

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

\u9884\u6d4b\u86cb\u767d\u8d28\u4e0e\u914d\u4f53\u7ed3\u5408\u65f6\u81ea\u7531\u80fd\u7684\u53d8\u5316\u662f\u8ba1\u7b97\u5c0f\u5206\u5b50\u836f\u7269\u53d1\u73b0<\/mark>\u7684\u57fa\u77f3\u3002\u5b83\u5728\u547d\u4e2d\u8bc6\u522b\u8fc7\u7a0b\u4e2d\u81f3\u5173\u91cd\u8981\uff0c\u5728\u547d\u4e2d\u8bc6\u522b\u8fc7\u7a0b\u4e2d\uff0c\u4eba\u4eec\u65e8\u5728\u8bc6\u522b\u5bf9\u76ee\u6807\u5177\u6709\u9ad8\u4eb2\u548c\u529b\u7684\u7ed3\u5408\u7269\uff0c\u4ee5\u53ca\u5728\u547d\u4e2d\u5230\u5148\u5bfc\u548c\u5148\u5bfc\u4f18\u5316\u8fc7\u7a0b\u4e2d\uff0c\u5fc5\u987b\u4f18\u5316\u7ed3\u5408\u4eb2\u548c\u529b\u4ee5\u53ca\u4e0e\u5b89\u5168\u6027\u548c\u751f\u7269\u529f\u6548\u76f8\u5173\u7684\u8bb8\u591a\u5176\u4ed6\u7279\u6027\u3002<\/p>\n

\u673a\u5668\u5b66\u4e60<\/mark>\u7b97\u6cd5\u548c\u67b6\u6784\u53ef\u4ee5\u9884\u6d4b\u8fd9\u4e9b\u7279\u6027\uff0c\u4f46\u662f\u7531\u4e8e\u7f3a\u4e4f\u76f8\u5173\u6570\u636e\uff0c\u5176\u5e94\u7528\u53d7\u7684\u4e86\u9650\u5236\u3002\u57fa\u4e8e\u7ed3\u6784\u7684\u65b9\u6cd5\u9700\u8981\u51c6\u786e\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u6d4b\u91cf\u4ee5\u53ca\u4ee5\u8db3\u591f\u5206\u8fa8\u7387\u89e3\u6790\u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\uff08\u5c24\u5176\u662f\u7ed3\u5408\u53e3\u888b\uff09\u7684\u76f8\u5e94\u4e09\u7ef4 (3D) \u7ed3\u6784\u3002<\/p>\n

\u589e\u52a0\u8bad\u7ec3\u6570\u636e\u7684\u6570\u91cf\u548c\u591a\u6837\u6027\u7684\u4e00\u79cd\u7b56\u7565\u662f\u4f7f\u7528\u6570\u636e\u589e\u5f3a\uff0c\u5176\u4e2d\u751f\u6210\u5408\u6210\u6570\u636e\u6765\u6a21\u62df\u771f\u5b9e\u4e16\u754c\u7684\u89c2\u5bdf\u6216\u901a\u8fc7\u4fee\u6539\u73b0\u6709\u7684\u5b9e\u9a8c\u786e\u5b9a\u7684\u793a\u4f8b\u3002\u8fd9\u7c7b\u65b9\u6cd5\u5df2\u88ab\u8bc1\u660e\u53ef\u7528\u4e8e\u8ba1\u7b97\u673a\u89c6\u89c9<\/mark>\u548c\u81ea\u7136\u8bed\u8a00\u5904\u7406<\/mark>\u5e94\u7528\u3002<\/p>\n

\u7136\u800c\uff0c\u7531\u4e8e\u4e00\u4e9b\u56fa\u6709\u7684\u590d\u6742\u6027\u548c\u7269\u7406\u5316\u5b66\u9650\u5236\uff0c\u4ece\u5934\u751f\u6210\u6709\u610f\u4e49\u7684\u751f\u7269\u548c\u5316\u5b66\u6570\u636e\u53ef\u80fd\u5177\u6709\u6311\u6218\u6027\u3002<\/p>\n

\u65b0\u7b56\u7565<\/strong><\/p>\n

\u5728\u6700\u65b0\u7814\u7a76\u4e2d\uff0c\u725b\u6d25\u5927\u5b66\u7684\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86\u591a\u79cd\u7b56\u7565\u6765\u589e\u5f3a\u673a\u5668\u5b66\u4e60<\/mark>\uff08ML\uff09\u8bc4\u5206\u529f\u80fd\u7684\u9002\u7528\u6027\u5e76\u5bf9\u5176\u6027\u80fd\u63d0\u4f9b\u66f4\u73b0\u5b9e\u7684\u8bc4\u4f30\uff0c\u7279\u522b\u5173\u6ce8\u836f\u7269\u53d1\u73b0<\/mark>\u5e94\u7528\u3002<\/p>\n

\u4ed6\u4eec\u63d0\u51fa\u4e86\u4e00\u79cd\u65b0\u9896\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u9884\u6d4b\u65b9\u6cd5 AEV-PLIG\uff0c\u5c06\u539f\u5b50\u73af\u5883\u5411\u91cf (AEV) \u4e0e\u86cb\u767d\u8d28-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u56fe (PLIG) \u76f8\u7ed3\u5408\uff0c\u91c7\u7528\u6ce8\u610f\u529b GNN \u67b6\u6784\u6765\u6355\u6349\u51b3\u5b9a\u7ed3\u5408\u4eb2\u548c\u529b\u7684\u590d\u6742\u76f8\u4e92\u4f5c\u7528\u3002<\/p>\n

<\/a><\/section>\n
\u56fe\u793a\uff1aAEV-PLIG \u67b6\u6784\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n

\u7814\u7a76\u4eba\u5458\u5c06 AEV-PLIG \u4e0e RFScore\u3001Pafnucy\u3001OnionNet-2\u3001PointVS\u3001SIGN\u3001AEScore \u4e00\u8d77\u8fdb\u884c\u4e86\u8bc4\u4f30\uff0c\u4f7f\u7528\u4e86\u591a\u79cd\u65e8\u5728\u8bc4\u4f30 OOD \u6570\u636e\uff08OOD \u6d4b\u8bd5\uff09\u548c\u836f\u7269\u76f8\u5173\u7cfb\u7edf\uff08FEP \u57fa\u51c6<\/mark>\uff09\u6216\u60e9\u7f5a\u8bb0\u5fc6\uff080 \u914d\u4f53\u504f\u5dee\uff09\u7684\u6027\u80fd\u7684\u57fa\u51c6<\/mark>\uff0c\u7ed3\u679c\u663e\u793a\u5176\u6027\u80fd\u660e\u663e\u5dee\u4e8e\u5e7f\u6cdb\u4f7f\u7528\u7684\u8bc4\u5206\u51fd\u6570\u57fa\u51c6<\/mark> CASF-2016\u3002<\/p>\n

\u5728\u6bd4\u8f83\u4e0d\u540c\u7684 ML \u6a21\u578b\u65f6\uff0cAEV-PLIG \u8868\u73b0\u826f\u597d\uff0c\u4f46\u6ca1\u6709\u4e00\u4e2a\u6a21\u578b\u5728\u6240\u6709\u57fa\u51c6<\/mark>\u6d4b\u8bd5\u4e2d\u53d6\u5f97\u660e\u663e\u66f4\u597d\u7684\u6027\u80fd\uff0c\u8fd9\u51f8\u663e\u4e86\u9700\u8981\u4e00\u7ec4\u591a\u6837\u5316\u7684\u6d4b\u8bd5\u7528\u4f8b\u6765\u8bc4\u4f30\u65b0\u6a21\u578b\u3001\u7279\u6027\u548c\u67b6\u6784\u3002<\/p>\n

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

\u56fe\u793a\uff1aAEV-PLIG \u6a21\u578b\u5728 FEP \u57fa\u51c6<\/mark>\u6d4b\u8bd5\u4e2d\u7684\u6027\u80fd\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u8fd9\u4e9b\u7b56\u7565\u5171\u540c\u7f29\u5c0f\u4e86\u4e0e FEP \u8ba1\u7b97\u7684\u6027\u80fd\u5dee\u8ddd\uff08FEP+ \u5728 FEP \u57fa\u51c6<\/mark>\u4e0a\u5b9e\u73b0\u4e86\u52a0\u6743\u5e73\u5747 PCC \u548c Kendall \u7684 \u03c4 0.68 \u548c 0.49\uff09\uff0c\u540c\u65f6\u901f\u5ea6\u63d0\u9ad8\u4e86\u7ea6 400,000 \u500d\u3002<\/p>\n

\u8fd9\u4e9b\u6d4b\u8bd5\u96c6\u6700\u521d\u8bbe\u8ba1\u7528\u4e8e\u5bf9 FEP \u7684\u6027\u80fd\u8fdb\u884c\u57fa\u51c6<\/mark>\u6d4b\u8bd5\u548c\u9a8c\u8bc1\uff0c\u5b83\u4eec\u4e0d\u4ec5\u4e3a CADD \u5e94\u7528\u63d0\u4f9b\u4e86\u66f4\u771f\u5b9e\u7684\u9884\u6d4b\u51c6\u786e\u6027\u6307\u793a\uff0c\u800c\u4e14\u8fd8\u53ef\u4ee5\u76f4\u63a5\u6bd4\u8f83\u5f53\u524d\u57fa\u4e8e ML \u548c MD \u7684\u65b9\u6cd5\u3002<\/p>\n

<\/a><\/section>\n
\u56fe\u793a\uff1aFEP+ \u4e0e AEV-PLIG \u6a21\u578b\u9488\u5bf9 FEP \u57fa\u51c6<\/mark>\u4e2d\u5177\u6709 25 \u4e2a\u6216\u66f4\u591a\u914d\u4f53\u7684\u76ee\u6807\u8fdb\u884c\u6027\u80fd\u6bd4\u8f83\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n

\u9274\u4e8e\u751f\u5316\u9886\u57df\u666e\u904d\u5b58\u5728\u6570\u636e\u7a00\u7f3a\u7684\u95ee\u9898\uff0c\u7814\u7a76\u4eba\u5458\u63a2\u7d22\u4e86\u4f7f\u7528\u589e\u5f3a\u6570\u636e\uff0c\u901a\u8fc7\u5bf9\u5b9e\u9a8c\u7ed3\u5408\u6570\u636e\u8fdb\u884c\u8bad\u7ec3\u7684\u6a21\u578b\uff0c\u4f46\u4f7f\u7528\u57fa\u4e8e\u6a21\u677f\u7684\u6bd4\u5bf9\u6216\u5bf9\u63a5\u6765\u5efa\u6a21 3D \u86cb\u767d\u8d28-\u914d\u4f53\u7ed3\u6784\u3002<\/p>\n

\u4e8b\u5b9e\u8bc1\u660e\uff0c\u8fd9\u79cd\u6570\u636e\u589e\u5f3a\u7b56\u7565\u662f\u4e00\u79cd\u6709\u6548\u7684\u65b9\u6cd5\uff0c\u53ef\u4ee5\u663e\u8457\u63d0\u9ad8 AEV-PLIG \u5728\u836f\u7269\u53d1\u73b0<\/mark>\u7cfb\u7edf\u4e2d\u7684\u6392\u540d\u80fd\u529b\uff0c\u5176\u4e2d\u901a\u8fc7\u5f15\u5165\u5c0f\u7684\u7ed3\u6784\u4fee\u6539\u6765\u4e32\u8054\u8bbe\u8ba1\u5316\u5408\u7269\uff0c\u65e8\u5728\u589e\u52a0\u5b83\u4eec\u5bf9\u7279\u5b9a\u76ee\u6807\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u3002<\/p>\n

\u7814\u7a76\u4eba\u5458\u8868\u793a\uff0c\u989d\u5916\u7684\u589e\u5f3a\u6570\u636e\u53ef\u4ee5\u63d0\u9ad8\u672a\u6765\u7684\u6027\u80fd\uff1b\u9274\u4e8e\u6700\u8fd1\u5f15\u5165\u4e86\u7cbe\u786e\u7684\uff08\u86cb\u767d\u8d28-\u914d\u4f53\uff09\u7ed3\u6784\u9884\u6d4b\u6a21\u578b\uff0c\u4f8b\u5982 AlphaFold<\/mark> 3\u3001Umol \u548c\u00a0NeuralPlexer\uff0c\u8fd9\u4e9b\u6570\u636e\u5f88\u5feb\u5c31\u4f1a\u968f\u65f6\u53ef\u7528\u3002<\/p>\n

\u7ed3\u8bed<\/strong><\/p>\n

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