{"id":37788,"date":"2025-02-04T15:00:53","date_gmt":"2025-02-04T07:00:53","guid":{"rendered":"https:\/\/17aitech.com\/?p=37788"},"modified":"2025-02-04T15:00:53","modified_gmt":"2025-02-04T07:00:53","slug":"nature%e9%87%8d%e7%a3%85%ef%bc%9a%e5%be%ae%e8%bd%af%e7%94%9f%e6%88%90%e5%bc%8fai%e6%9d%90%e6%96%99%e8%ae%be%e8%ae%a1%e5%b7%a5%e5%85%b7%ef%bc%8c%e7%a8%b3%e5%ae%9a%e6%80%a7%e6%8f%90%e5%8d%872%e5%80%8d","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=37788","title":{"rendered":"Nature\u91cd\u78c5\uff1a\u5fae\u8f6f\u751f\u6210\u5f0fAI\u6750\u6599\u8bbe\u8ba1\u5de5\u5177\uff0c\u7a33\u5b9a\u6027\u63d0\u53472\u500d\uff0c\u5b9e\u9a8c\u9a8c\u8bc1\u8bef\u5dee\u4f4e\u4e8e20%\uff01"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:Nature\u91cd\u78c5\uff1a\u5fae\u8f6f\u751f\u6210\u5f0fAI\u6750\u6599\u8bbe\u8ba1\u5de5\u5177\uff0c\u7a33\u5b9a\u6027\u63d0\u53472\u500d\uff0c\u5b9e\u9a8c\u9a8c\u8bc1\u8bef\u5dee\u4f4e\u4e8e20%\uff01<\/a><\/p>\n

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

\u7f16\u8f91 | 2049<\/p>\n

\u6750\u6599\u521b\u65b0\u662f\u63a8\u52a8\u6280\u672f\u8fdb\u6b65\u7684\u5173\u952e\u9a71\u52a8\u529b\u4e4b\u4e00\u3002\u4ece 20 \u4e16\u7eaa 80 \u5e74\u4ee3\u9502\u94b4\u6c27\u5316\u7269\u7684\u53d1\u73b0\u5230\u5982\u4eca\u7684\u9502\u79bb\u5b50\u7535\u6c60\u6280\u672f\uff0c\u6750\u6599\u79d1\u5b66\u7684\u6bcf\u4e00\u6b21\u7a81\u7834\u90fd\u6df1\u523b\u5f71\u54cd\u7740\u6211\u4eec\u7684\u65e5\u5e38\u751f\u6d3b\u3002\u7136\u800c\uff0c\u4f20\u7edf\u7684\u6750\u6599\u53d1\u73b0\u65b9\u6cd5\u4f9d\u8d56\u4e8e\u8017\u65f6\u4e14\u6602\u8d35\u7684\u5b9e\u9a8c\u8bd5\u9519\u8fc7\u7a0b\uff0c\u800c\u8ba1\u7b97\u7b5b\u9009\u65b9\u6cd5\u867d\u7136\u52a0\u901f\u4e86\u8fd9\u4e00\u8fc7\u7a0b\uff0c\u4f46\u4ecd\u7136\u53d7\u9650\u4e8e\u5df2\u77e5\u6750\u6599\u7684\u6570\u91cf\u3002<\/p>\n

\u4e3a\u4e86\u89e3\u51b3\u8fd9\u4e00\u95ee\u9898\uff0c\u5fae\u8f6f\u7814\u7a76\u9662 AI for Science \u56e2\u961f\u5f00\u53d1\u4e86 MatterGen\uff0c\u4e00\u79cd\u57fa\u4e8e\u751f\u6210\u5f0f AI \u7684\u6750\u6599\u8bbe\u8ba1\u5de5\u5177\uff0c\u80fd\u591f\u76f4\u63a5\u6839\u636e\u8bbe\u8ba1\u9700\u6c42\u751f\u6210\u65b0\u6750\u6599\uff0c\u4ece\u800c\u5927\u5e45\u63d0\u5347\u6750\u6599\u53d1\u73b0\u7684\u6548\u7387\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cA generative model for inorganic materials design<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2025 \u5e74 1 \u6708 16 \u65e5\u53d1\u5e03\u5728\u300aNature<\/em>\u300b\u3002<\/p>\n

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

\u7814\u7a76\u80cc\u666f<\/strong><\/p>\n

\u6750\u6599\u8bbe\u8ba1\u7684\u901f\u5ea6\u76f4\u63a5\u5f71\u54cd\u7740\u78b3\u6355\u83b7\u3001\u534a\u5bfc\u4f53\u8bbe\u8ba1\u548c\u80fd\u6e90\u5b58\u50a8\u7b49\u9886\u57df\u7684\u6280\u672f\u521b\u65b0\u3002\u4f20\u7edf\u65b9\u6cd5\u4e3b\u8981\u4f9d\u8d56\u4e8e\u5b9e\u9a8c\u548c\u4eba\u7c7b\u76f4\u89c9\uff0c\u5bfc\u81f4\u5019\u9009\u6750\u6599\u7684\u6d4b\u8bd5\u6570\u91cf\u6709\u9650\uff0c\u8fed\u4ee3\u5468\u671f\u957f\u3002<\/p>\n

\u5c3d\u7ba1\u9ad8\u901a\u91cf\u7b5b\u9009\uff08High-Throughput Screening\uff09\u548c\u673a\u5668\u5b66\u4e60<\/mark>\u529b\u573a\uff08Machine Learning Force Fields, MLFFs\uff09\u7b49\u6280\u672f\u7684\u8fdb\u6b65\u4f7f\u5f97\u7b5b\u9009\u6570\u5341\u4e07\u79cd\u6750\u6599\u6210\u4e3a\u53ef\u80fd\uff0c\u4f46\u8fd9\u4e9b\u65b9\u6cd5\u4ecd\u7136\u53d7\u9650\u4e8e\u5df2\u77e5\u6750\u6599\u7684\u6570\u91cf\u3002\u73b0\u6709\u7684\u6700\u5927\u89c4\u6a21\u63a2\u7d22\u4ec5\u6d89\u53ca\u6570\u767e\u4e07\u79cd\u6750\u6599\uff0c\u800c\u8fd9\u4ec5\u5360\u6f5c\u5728\u7a33\u5b9a\u65e0\u673a\u5316\u5408\u7269\u7684\u4e00\u5c0f\u90e8\u5206\u3002<\/p>\n

\u6b64\u5916\uff0c\u8fd9\u4e9b\u65b9\u6cd5\u96be\u4ee5\u9ad8\u6548\u5730\u9488\u5bf9\u7279\u5b9a\u5c5e\u6027\u8fdb\u884c\u4f18\u5316\u3002\u4e3a\u4e86\u89e3\u51b3\u8fd9\u4e9b\u95ee\u9898\uff0c\u9006\u5411\u6750\u6599\u8bbe\u8ba1\uff08Inverse Materials Design\uff09\u5e94\u8fd0\u800c\u751f\uff0c\u65e8\u5728\u76f4\u63a5\u751f\u6210\u6ee1\u8db3\u76ee\u6807\u5c5e\u6027\u7ea6\u675f\u7684\u6750\u6599\u7ed3\u6784\u3002\u7136\u800c\uff0c\u73b0\u6709\u7684\u751f\u6210\u6a21\u578b<\/mark>\u5728\u751f\u6210\u7a33\u5b9a\u6750\u6599\u3001\u8986\u76d6\u5143\u7d20\u8303\u56f4\u4ee5\u53ca\u4f18\u5316\u591a\u79cd\u5c5e\u6027\u65b9\u9762\u4ecd\u5b58\u5728\u663e\u8457\u4e0d\u8db3\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u6750\u6599\u8bbe\u8ba1\u7684\u7b5b\u9009\u548c\u751f\u6210\u65b9\u6cd5\u7684\u793a\u610f\u56fe\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u6838\u5fc3\u7406\u5ff5\u4e0e\u57fa\u7840\u7406\u8bba<\/strong><\/p>\n

MatterGen \u662f\u4e00\u79cd\u57fa\u4e8e\u6269\u6563\u6a21\u578b\uff08Diffusion Model\uff09\u7684\u751f\u6210\u6a21\u578b<\/mark>\uff0c\u4e13\u95e8\u7528\u4e8e\u8bbe\u8ba1\u8de8\u5143\u7d20\u5468\u671f\u8868\u7684\u6676\u4f53\u6750\u6599\u3002\u6269\u6563\u6a21\u578b\u901a\u8fc7\u9006\u8f6c\u56fa\u5b9a\u7684\u566a\u58f0\u8fc7\u7a0b\u751f\u6210\u6837\u672c\uff0c\u800c\u6676\u4f53\u6750\u6599\u7531\u4e8e\u5176\u5468\u671f\u6027\u548c\u5bf9\u79f0\u6027\uff0c\u9700\u8981\u5b9a\u5236\u5316\u7684\u6269\u6563\u8fc7\u7a0b\u3002MatterGen \u901a\u8fc7\u9010\u6b65\u7ec6\u5316\u539f\u5b50\u7c7b\u578b\u3001\u5750\u6807\u548c\u5468\u671f\u6027\u6676\u683c\u6765\u751f\u6210\u6676\u4f53\u7ed3\u6784\u3002<\/p>\n

\u5177\u4f53\u800c\u8a00\uff0cMatterGen \u5b9a\u4e49\u4e86\u539f\u5b50\u7c7b\u578b\u3001\u5750\u6807\u548c\u6676\u683c\u7684\u566a\u58f0\u8fc7\u7a0b\uff0c\u5e76\u901a\u8fc7\u5b66\u4e60\u4e00\u4e2a\u5f97\u5206\u7f51\u7edc\uff08Score Network\uff09\u6765\u9006\u8f6c\u8fd9\u4e00\u8fc7\u7a0b\u3002\u5f97\u5206\u7f51\u7edc\u8f93\u51fa\u539f\u5b50\u7c7b\u578b\u3001\u5750\u6807\u548c\u6676\u683c\u7684\u7b49\u53d8\u5f97\u5206\uff0c\u4ece\u800c\u65e0\u9700\u4ece\u6570\u636e\u4e2d\u5b66\u4e60\u5bf9\u79f0\u6027\u3002\u8fd9\u4e00\u8bbe\u8ba1\u4f7f\u5f97 MatterGen \u80fd\u591f\u751f\u6210\u7a33\u5b9a\u4e14\u591a\u6837\u7684\u65e0\u673a\u6750\u6599\u3002<\/p>\n

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

\u56fe\u793a\uff1aMatterGen \u7684\u793a\u610f\u56fe\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u5177\u4f53\u5b9e\u73b0\u65b9\u6848<\/strong><\/p>\n

\u4e3a\u4e86\u8bbe\u8ba1\u5177\u6709\u76ee\u6807\u5c5e\u6027\u7ea6\u675f\u7684\u6750\u6599\uff0cMatterGen \u5f15\u5165\u4e86\u9002\u914d\u5668\u6a21\u5757\uff08Adapter Modules\uff09\uff0c\u7528\u4e8e\u5728\u5e26\u6709\u5c5e\u6027\u6807\u7b7e\u7684\u6570\u636e\u96c6\u4e0a\u5fae\u8c03\u5f97\u5206\u6a21\u578b\u3002\u9002\u914d\u5668\u6a21\u5757\u662f\u53ef\u8c03\u7ec4\u4ef6\uff0c\u80fd\u591f\u6839\u636e\u7ed9\u5b9a\u7684\u5c5e\u6027\u6807\u7b7e\u6539\u53d8\u6a21\u578b\u7684\u8f93\u51fa\u3002\u5fae\u8c03\u540e\u7684\u6a21\u578b\u7ed3\u5408\u65e0\u5206\u7c7b\u5668\u5f15\u5bfc\uff08Classifier-Free Guidance\uff09\u6280\u672f\uff0c\u80fd\u591f\u751f\u6210\u6ee1\u8db3\u76ee\u6807\u5316\u5b66\u7ec4\u6210\u3001\u5bf9\u79f0\u6027\u6216\u6807\u91cf\u5c5e\u6027\uff08\u5982\u78c1\u5bc6\u5ea6\uff09\u7ea6\u675f\u7684\u6750\u6599\u3002<\/p>\n

MatterGen \u7684\u5e7f\u6cdb\u6761\u4ef6\u751f\u6210\u80fd\u529b\u4f7f\u5176\u80fd\u591f\u89e3\u51b3\u591a\u79cd\u9006\u5411\u8bbe\u8ba1\u95ee\u9898\u3002\u4f8b\u5982\uff0cMatterGen \u80fd\u591f\u751f\u6210\u5177\u6709\u76ee\u6807\u5316\u5b66\u7ec4\u6210\u3001\u5bf9\u79f0\u6027\u6216\u673a\u68b0\u3001\u7535\u5b50\u548c\u78c1\u5c5e\u6027\u7684\u7a33\u5b9a\u65b0\u6750\u6599\u3002<\/p>\n

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

\u56fe\u793a\uff1aMatterGen \u548c\u5176\u4ed6\u65b9\u6cd5\u5728\u751f\u6210\u7a33\u5b9a\u3001\u72ec\u7279\u548c\u65b0\u9896\u7ed3\u6784\u65b9\u9762\u7684\u6027\u80fd\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u5b9e\u9a8c\u8bbe\u8ba1\u4e0e\u7ed3\u679c\u5206\u6790<\/strong><\/p>\n

\u4e3a\u4e86\u9a8c\u8bc1 MatterGen \u7684\u6027\u80fd\uff0c\u7814\u7a76\u56e2\u961f\u8fdb\u884c\u4e86\u591a\u9879\u5b9e\u9a8c\u3002<\/p>\n

\u9996\u5148\uff0c\u751f\u6210\u7684\u6676\u4f53\u7ed3\u6784\u5728\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u8ba1\u7b97\u4e2d\u8868\u73b0\u51fa\u8f83\u9ad8\u7684\u7a33\u5b9a\u6027\uff0c78% \u7684\u7ed3\u6784\u80fd\u91cf\u4f4e\u4e8e 0.1 eV\/atom \u7684\u9608\u503c\u3002\u6b64\u5916\uff0c\u751f\u6210\u7ed3\u6784\u4e0e DFT \u677e\u5f1b\u7ed3\u6784\u7684\u5747\u65b9\u6839\u504f\u5dee\uff08RMSD\uff09\u4f4e\u4e8e 0.076 \u00c5\uff0c\u8868\u660e\u8fd9\u4e9b\u7ed3\u6784\u975e\u5e38\u63a5\u8fd1 DFT \u5c40\u90e8\u80fd\u91cf\u6700\u5c0f\u503c\u3002\u5728\u591a\u6837\u6027\u548c\u65b0\u9896\u6027\u65b9\u9762\uff0cMatterGen \u751f\u6210\u7684\u7ed3\u6784\u4e2d\u6709 61% \u662f\u65b0\u9896\u7684\uff0c\u4e14\u5728\u5927\u89c4\u6a21\u751f\u6210\u65f6\u4ecd\u80fd\u4fdd\u6301\u8f83\u9ad8\u7684\u591a\u6837\u6027\u3002<\/p>\n

\u4e0e\u73b0\u6709\u751f\u6210\u6a21\u578b<\/mark>\u76f8\u6bd4\uff0cMatterGen \u751f\u6210\u7684\u7a33\u5b9a\u3001\u72ec\u7279\u4e14\u65b0\u9896\uff08S.U.N.\uff09\u6750\u6599\u7684\u6bd4\u4f8b\u63d0\u9ad8\u4e86\u4e24\u500d\u4ee5\u4e0a\uff0c\u4e14\u751f\u6210\u7684\u7ed3\u6784\u66f4\u63a5\u8fd1\u5176\u5c40\u90e8\u80fd\u91cf\u6700\u5c0f\u503c\u3002<\/p>\n

\u4e3a\u4e86\u9a8c\u8bc1 MatterGen \u7684\u5b9e\u9645\u5e94\u7528\u6548\u679c\uff0c\u7814\u7a76\u56e2\u961f\u4e0e\u6df1\u5733\u5148\u8fdb\u6280\u672f\u7814\u7a76\u9662\u5408\u4f5c\uff0c\u6210\u529f\u5408\u6210\u4e86 MatterGen \u751f\u6210\u7684 TaCr2O6 \u6750\u6599\u3002<\/p>\n

\u5b9e\u9a8c\u7ed3\u679c\u8868\u660e\uff0c\u5408\u6210\u6750\u6599\u7684\u7ed3\u6784\u4e0e\u751f\u6210\u7684\u7ed3\u6784\u9ad8\u5ea6\u4e00\u81f4\uff0c\u4e14\u5176\u4f53\u79ef\u6a21\u91cf\u7684\u5b9e\u9a8c\u6d4b\u91cf\u503c\u4e3a 169 GPa\uff0c\u4e0e\u8bbe\u8ba1\u76ee\u6807 200 GPa \u7684\u76f8\u5bf9\u8bef\u5dee\u4f4e\u4e8e 20%\u3002\u8fd9\u4e00\u7ed3\u679c\u9a8c\u8bc1\u4e86 MatterGen \u7684\u751f\u6210\u80fd\u529b\u53ca\u5176\u5728\u5b9e\u9645\u5e94\u7528\u4e2d\u7684\u6f5c\u529b\u3002<\/p>\n

\u6b64\u5916\uff0cMatterGen \u5728\u5904\u7406\u6210\u5206\u65e0\u5e8f\uff08compositional disorder\uff09\u65b9\u9762\u4e5f\u8868\u73b0\u51fa\u8272\uff0c\u901a\u8fc7\u65b0\u7684\u7ed3\u6784\u5339\u914d\u7b97\u6cd5\uff0c\u80fd\u591f\u8bc6\u522b\u5177\u6709\u76f8\u540c\u6210\u5206\u65e0\u5e8f\u7ed3\u6784\u7684\u4e0d\u540c\u6750\u6599\uff0c\u4ece\u800c\u63d0\u9ad8\u4e86\u751f\u6210\u7684\u51c6\u786e\u6027\u548c\u65b0\u9896\u6027\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u62df\u8bae\u5316\u5408\u7269 TaCr2O6 \u7684\u5b9e\u9a8c\u9a8c\u8bc1 \u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n

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

MatterGen \u7684\u63d0\u51fa\u6807\u5fd7\u7740\u6750\u6599\u8bbe\u8ba1\u9886\u57df\u7684\u4e00\u6b21\u91cd\u5927\u7a81\u7834\u3002\u901a\u8fc7\u5f15\u5165\u5b9a\u5236\u5316\u7684\u6269\u6563\u8fc7\u7a0b\u548c\u9002\u914d\u5668\u6a21\u5757\uff0cMatterGen \u80fd\u591f\u751f\u6210\u7a33\u5b9a\u3001\u591a\u6837\u4e14\u6ee1\u8db3\u591a\u79cd\u5c5e\u6027\u7ea6\u675f\u7684\u65e0\u673a\u6750\u6599\u3002\u5b9e\u9a8c\u7ed3\u679c\u8868\u660e\uff0cMatterGen \u5728\u751f\u6210\u7a33\u5b9a\u6027\u548c\u591a\u6837\u6027\u65b9\u9762\u663e\u8457\u4f18\u4e8e\u73b0\u6709\u65b9\u6cd5\uff0c\u5e76\u4e14\u80fd\u591f\u901a\u8fc7\u5fae\u8c03\u6ee1\u8db3\u5e7f\u6cdb\u7684\u5c5e\u6027\u7ea6\u675f\u3002<\/p>\n

\u7136\u800c\uff0cMatterGen \u4ecd\u5b58\u5728\u4e00\u4e9b\u5c40\u9650\u6027\uff0c\u4f8b\u5982\u5728\u751f\u6210\u8f83\u5927\u6676\u4f53\u65f6\u503e\u5411\u4e8e\u751f\u6210\u5bf9\u79f0\u6027\u8f83\u4f4e\u7684\u7ed3\u6784\u3002\u672a\u6765\u7684\u7814\u7a76\u53ef\u4ee5\u8fdb\u4e00\u6b65\u4f18\u5316\u53bb\u566a\u8fc7\u7a0b\u3001\u6269\u5c55\u8bad\u7ec3\u6570\u636e\u96c6\uff0c\u5e76\u63a2\u7d22\u66f4\u5e7f\u6cdb\u7684\u6750\u6599\u7c7b\u522b\uff0c\u5982\u50ac\u5316\u5242\u8868\u9762\u548c\u91d1\u5c5e\u6709\u673a\u6846\u67b6\u3002\u968f\u7740\u751f\u6210\u6a21\u578b<\/mark>\u5728\u56fe\u50cf\u751f\u6210<\/mark>\u548c\u86cb\u767d\u8d28\u8bbe\u8ba1\u7b49\u9886\u57df\u7684\u6210\u529f\u5e94\u7528\uff0cMatterGen \u6709\u671b\u5728\u672a\u6765\u51e0\u5e74\u5185\u5f7b\u5e95\u6539\u53d8\u6750\u6599\u8bbe\u8ba1\u7684\u65b9\u5f0f\u3002<\/p>\n

\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/www.nature.com\/articles\/s41586-025-08628-5<\/em><\/p>\n

\u76f8\u5173\u62a5\u9053\uff1ahttps:\/\/www.microsoft.com\/en-us\/research\/blog\/mattergen-a-new-paradigm-of-materials-design-with-generative-ai\/<\/em><\/section>\n
\u4ee3\u7801\u94fe\u63a5\uff1ahttps:\/\/www.nature.com\/articles\/s41586-025-08628-5<\/em><\/section>\n
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