{"id":40000,"date":"2025-04-09T06:02:56","date_gmt":"2025-04-08T22:02:56","guid":{"rendered":"https:\/\/17aitech.com\/?p=40000"},"modified":"2025-04-09T06:02:56","modified_gmt":"2025-04-08T22:02:56","slug":"nature%e5%ad%90%e5%88%8a%ef%bc%8c%e5%ad%97%e8%8a%82%e8%b7%b3%e5%8a%a8%e5%bc%80%e5%8f%91md%e6%a8%a1%e6%8b%9f%e9%a2%84%e6%b5%8b%e6%a1%86%e6%9e%b6%ef%bc%8c%e5%8a%a9%e5%8a%9b%e9%94%82%e7%94%b5%e6%b1%a0","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=40000","title":{"rendered":"Nature\u5b50\u520a\uff0c\u5b57\u8282\u8df3\u52a8\u5f00\u53d1MD\u6a21\u62df\u9884\u6d4b\u6846\u67b6\uff0c\u52a9\u529b\u9502\u7535\u6c60\u6db2\u4f53\u7535\u89e3\u8d28\u7814\u7a76"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:Nature\u5b50\u520a\uff0c\u5b57\u8282\u8df3\u52a8\u5f00\u53d1MD\u6a21\u62df\u9884\u6d4b\u6846\u67b6\uff0c\u52a9\u529b\u9502\u7535\u6c60\u6db2\u4f53\u7535\u89e3\u8d28\u7814\u7a76<\/a><\/p>\n

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

\u7f16\u8f91 | \u841d\u535c\u76ae<\/p>\n

\u5c3d\u7ba1\u673a\u5668\u5b66\u4e60\u529b\u573a (MLFF) \u5728\u56fa\u4f53\u548c\u5c0f\u5206\u5b50\u4e2d\u5f97\u5230\u5e7f\u6cdb\u5e94\u7528\uff0c\u4f46\u5728\u5e94\u7528 MLFF \u6a21\u62df\u6db2\u4f53\u7535\u89e3\u8d28\u65b9\u9762\u4ecd\u5b58\u5728\u660e\u663e\u5dee\u8ddd\u2014\u2014\u6db2\u4f53\u7535\u89e3\u8d28\u662f\u5f53\u524d\u5546\u7528\u9502\u79bb\u5b50\u7535\u6c60\u7684\u5173\u952e\u7ec4\u6210\u90e8\u5206\u3002<\/p>\n

\u5728\u8fd9\u91cc\uff0c\u5b57\u8282\u8df3\u52a8\u56e2\u961f\u7684\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86 ByteDance AI Molecular Simulation Booster (BAMBOO)\uff0c\u8fd9\u662f\u4e00\u79cd\u7528\u4e8e\u5206\u5b50\u52a8\u529b\u5b66\uff08MD\uff09\u6a21\u62df\u7684\u9884\u6d4b\u6846\u67b6\uff0c\u5e76\u5c55\u793a\u4e86\u5176\u5728\u9502\u7535\u6c60\u6db2\u4f53\u7535\u89e3\u8d28\u73af\u5883\u4e2d\u7684\u9884\u6d4b\u80fd\u529b\u3002<\/p>\n

\u7814\u7a76\u4eba\u5458\u8bbe\u8ba1\u4e86\u4e00\u4e2a\u53d7\u7269\u7406\u542f\u53d1\u7684\u56fe\u7b49\u53d8 Transformer \u67b6\u6784\uff08GET\uff09\u4f5c\u4e3a BAMBOO \u7684\u4e3b\u5e72\uff0c\u4ee5\u4fbf\u4ece\u91cf\u5b50\u529b\u5b66\u6a21\u62df\u4e2d\u5b66\u4e60\uff1b\u540c\u65f6\uff0c\u4ed6\u4eec\u5f15\u5165\u4e86\u4e00\u79cd\u96c6\u6210\u77e5\u8bc6\u84b8\u998f\u65b9\u6cd5\u5e76\u5c06\u5176\u5e94\u7528\u4e8e MLFF\uff0c\u4ee5\u51cf\u5c11\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u89c2\u6d4b\u503c\u7684\u6ce2\u52a8\u3002<\/p>\n

\u4ed6\u4eec\u8fd8\u63d0\u51fa\u4e86\u4e00\u79cd\u5bc6\u5ea6\u5bf9\u9f50\u7b97\u6cd5\uff0c\u4ece\u800c\u4f7f BAMBOO \u4e0e\u5b9e\u9a8c\u6d4b\u91cf\u503c\u5bf9\u9f50\u3002BAMBOO \u5728\u9884\u6d4b\u5404\u79cd\u6eb6\u5242\u548c\u76d0\u7ec4\u5408\u4e2d\u7684\u5173\u952e\u7535\u89e3\u8d28\u7279\u6027\uff08\u4f8b\u5982\u5bc6\u5ea6\u3001\u7c98\u5ea6\u548c\u79bb\u5b50\u7535\u5bfc\u7387\uff09\u65b9\u9762\u8868\u73b0\u51fa\u4e86\u6700\u5148\u8fdb\u7684\u51c6\u786e\u6027\u3002<\/p>\n

\u5f53\u524d\u7248\u672c\u7684\u6a21\u578b\u9488\u5bf9 15 \u79cd\u5316\u5b66\u7269\u8d28\u8fdb\u884c\u4e86\u8bad\u7ec3\uff0c\u4e0e\u5b9e\u9a8c\u76f8\u6bd4\uff0c\u5404\u79cd\u6210\u5206\u7684\u5e73\u5747\u5bc6\u5ea6\u8bef\u5dee\u4e3a 0.01\u2009g\u00b7cm^-3\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cA predictive machine learning force-field framework for liquid electrolyte development<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2025 \u5e74 4 \u6708 1 \u65e5\u53d1\u5e03\u5728\u300aNature Machine Intelligence<\/em>\u300b\u3002<\/p>\n

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

\u6db2\u6001\u7535\u89e3\u8d28\u662f\u76ee\u524d\u5927\u591a\u6570\u5546\u7528\u9502\u79bb\u5b50\u7535\u6c60\u4e2d\u4e0d\u53ef\u6216\u7f3a\u7684\u7ec4\u6210\u90e8\u5206\u3002\u73b0\u6709\u7684\u5546\u7528\u7535\u89e3\u8d28\u591a\u4e3a\u78b3\u9178\u76d0\u57fa\uff0c\u901a\u5e38\u7531\u4e94\u79cd\u4ee5\u4e0a\u7684\u6210\u5206\u7ec4\u6210\u4ee5\u6ee1\u8db3\u4e0d\u540c\u7684\u9700\u6c42\u3002\u901a\u8fc7\u5b9e\u9a8c\u63a2\u7d22\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u4ee5\u5408\u7406\u8bbe\u8ba1\u7535\u89e3\u8d28\u6210\u672c\u9ad8\u6602\u3001\u8017\u65f6\u957f\uff0c\u5e76\u4e14\u4e25\u91cd\u4f9d\u8d56\u5316\u5b66\u5bb6\u7684\u76f4\u89c9\u548c\u7ecf\u9a8c\u3002<\/p>\n

\u8fd9\u4e9b\u9650\u5236\u5bf9\u4ece\u5b9e\u9a8c\u5ba4\u7684\u6982\u5ff5\u9a8c\u8bc1\u5b9e\u9a8c\u8fc7\u6e21\u5230\u5e02\u573a\u4ea7\u54c1\u5e26\u6765\u4e86\u6311\u6218\uff0c\u7279\u522b\u662f\u7531\u4e8e\u4f18\u5316\u591a\u7ec4\u5206\u6db2\u6001\u7535\u89e3\u8d28\u6027\u80fd\u7684\u590d\u6742\u6027\u5448\u6307\u6570\u7ea7\u589e\u957f\u3002<\/p>\n

\u5f53\u524d\uff0c\u6bd4\u8f83\u6709\u6f5c\u529b\u7684\u89e3\u51b3\u65b9\u6848\u662f\u7528\u673a\u5668\u5b66\u4e60\u529b\u573a\uff08MLFFs\uff09\u5bf9\u6db2\u6001\u7535\u89e3\u8d28\u8fdb\u884c\u6a21\u62df\uff0c\u4e0d\u8fc7\u8be5\u65b9\u6cd5\u4e5f\u9762\u4e34\u7740\u53cc\u91cd\u6311\u6218\uff1a<\/p>\n

\u4e00\u65b9\u9762\u9700\u5e73\u8861\u91cf\u5b50\u529b\u5b66\u7cbe\u5ea6\u4e0e\u7ecf\u5178\u529b\u573a\u6548\u7387\uff0c\u901a\u8fc7\u56fe\u795e\u7ecf\u7f51\u7edc\u4e0e\u7269\u7406\u9a71\u52a8\u6a21\u578b\u878d\u5408\u63d0\u5347\u901a\u7528\u6027\uff0c\u4f46\u79bb\u5b50-\u6eb6\u5242\u590d\u6742\u7ed3\u6784\uff08\u5982 SSIP\/CIP\/AGG \u5171\u5b58\uff09\u5bfc\u81f4\u8de8\u4f53\u7cfb\u9884\u6d4b\u56f0\u96be\uff1b<\/p>\n

\u53e6\u4e00\u65b9\u9762\uff0c\u73b0\u6709\u7814\u7a76\u867d\u9a8c\u8bc1\u4e86\u7279\u5b9a\u4f53\u7cfb\u53ef\u884c\u6027\uff0c\u5374\u7f3a\u4e4f\u666e\u9002\u6027\u8bc1\u636e\uff0c\u4e14 MLFFs \u666e\u904d\u5b58\u5728\u6a21\u62df\u5d29\u6e83\u3001\u7ed3\u679c\u6ce2\u52a8\u53ca\u8fc7\u5ea6\u4f9d\u8d56\u91cf\u5b50\u6570\u636e\u800c\u504f\u79bb\u5b9e\u9a8c\u7684\u95ee\u9898\uff0c\u5b9e\u9a8c\u6570\u636e\u9a71\u52a8\u7684\u53c2\u6570\u4f18\u5316\u56e0\u8ba1\u7b97\u6210\u672c\u4e0e\u8fc7\u62df\u5408\u98ce\u9669\u5c1a\u672a\u6709\u6548\u5b9e\u73b0\u3002<\/p>\n

BAMBOO<\/strong><\/p>\n

\u5728\u6700\u65b0\u7684\u5de5\u4f5c\u4e2d\uff0c\u5b57\u8282\u8df3\u52a8\u7684\u7814\u7a76\u4eba\u5458\u4ecb\u7ecd\u4e86 BAMBOO\uff08ByteDance AI Molecular Simulation Booster\uff09\u5de5\u4f5c\u6d41\u7a0b\uff0c\u8be5\u5de5\u4f5c\u6d41\u7a0b\u4e13\u95e8\u7528\u4e8e\u6784\u5efa\u7528\u4e8e\u6709\u673a\u6db2\u4f53 MD \u6a21\u62df\u7684 MLFF\uff0c\u7279\u522b\u662f\u6db2\u4f53\u7535\u89e3\u8d28\u3002<\/p>\n

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

\u56fe\u793a\uff1a BAMBOO \u6982\u8ff0\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u9996\u5148\uff0c\u7814\u7a76\u4eba\u5458\u8bbe\u8ba1\u4e86\u4e00\u4e2a GET \u67b6\u6784\uff0c\u5229\u7528 DFT \u8ba1\u7b97\u7684\u77e5\u8bc6\uff0c\u5c06\u534a\u5c40\u90e8\u3001\u9759\u7535\u548c\u8272\u6563\u76f8\u4e92\u4f5c\u7528\u5206\u5f00\uff1b\u5177\u4f53\u6765\u8bf4\uff0c\u4ed6\u4eec\u5c06\u6db2\u4f53\u7535\u89e3\u8d28\u4e2d\u7684\u5c40\u90e8\u539f\u5b50\u73af\u5883\u91c7\u6837\u4e3a\u6c14\u76f8\u56e2\u7c07\uff0c\u7136\u540e\u4f7f\u7528 DFT \u8ba1\u7b97\u5b83\u4eec\u7684\u80fd\u91cf\u3001\u539f\u5b50\u529b\u548c\u7535\u8377\u3002<\/p>\n

\u5176\u6b21\uff0c\u4ed6\u4eec\u5728 MLFF \u4e0a\u5f15\u5165\u4e86\u96c6\u6210\u77e5\u8bc6\u84b8\u998f\uff0c\u6291\u5236\u4e86\u57fa\u4e8e MLFF \u7684 MD \u6a21\u62df\u7ed3\u679c\u7684\u6ce2\u52a8\u3002\u540c\u65f6\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8e\u7269\u7406\u7684\u5bf9\u9f50\u65b9\u6cd5\u6765\u534f\u8c03\u6a21\u62df\u5bc6\u5ea6\u4e0e\u5b9e\u9a8c\u6570\u636e\uff0c\u4ece\u800c\u5efa\u7acb\u5b8f\u89c2\u548c\u5fae\u89c2\u5c3a\u5ea6\u4e4b\u95f4\u7684\u8054\u7cfb\u3002<\/p>\n

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

\u56fe\u793a\uff1aGET \u5c42\u7684\u5f71\u54cd\u3001\u96c6\u6210\u77e5\u8bc6\u63d0\u70bc\u548c\u5bc6\u5ea6\u5bf9\u9f50\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u4e3a\u4e86\u4fdd\u8bc1 BAMBOO \u7684\u5e7f\u6cdb\u9002\u7528\u6027\uff0c\u8be5\u56e2\u961f\u5728 DFT \u6570\u636e\u96c6\u4e2d\u5305\u542b\u4e86\u5404\u79cd\u5206\u5b50\u548c\u76d0\u3002\u503c\u5f97\u6ce8\u610f\u7684\u662f\uff0c\u4ed6\u4eec\u7684\u91cd\u70b9\u6db5\u76d6\u4e86\u9502\u79bb\u5b50\u7535\u6c60\u4e2d\u4f7f\u7528\u7684\u6db2\u4f53\u7535\u89e3\u8d28\u4e2d\u5e38\u89c1\u7684\u6210\u5206\uff0c\u4f8b\u5982\u73af\u72b6\u78b3\u9178\u916f\u3001\u7ebf\u6027\u78b3\u9178\u916f\u4ee5\u53ca Li+ \u9633\u79bb\u5b50\u548c PF6-\u3001FSI- \u548c TFSI- \u9634\u79bb\u5b50\u3002<\/p>\n

\u6b64\u5916\uff0c\u7814\u7a76\u4eba\u5458\u7ed3\u5408\u4e86\u4e24\u79cd\u5e38\u7528\u7684\u6709\u673a\u6db2\u4f53\u4e59\u9187 (EO) \u548c\u4e19\u916e (ACT)\uff0c\u4ee5\u53ca\u5de5\u7a0b\u6d41\u4f53 Novec7000\uff0c\u4ece\u800c\u786e\u4fdd\u8bad\u7ec3\u6a21\u578b\u7684\u901a\u7528\u6027\u3002<\/p>\n

\u8bc4\u4f30\u7ed3\u679c<\/strong><\/p>\n

\u7814\u7a76\u4eba\u5458\u5bf9 BAMBOO \u5728\u6eb6\u5242\u548c\u6db2\u4f53\u7535\u89e3\u8d28\u4e0a\u7684\u6027\u80fd\u8fdb\u884c\u4e86\u5168\u9762\u8bc4\u4f30\u3002\u6a21\u62df\u7ed3\u679c\u8868\u660e\uff0c\u5355\u4e2a BAMBOO \u6a21\u578b\u53ef\u4ee5\u9ad8\u7cbe\u5ea6\u5730\u9884\u6d4b\u5404\u79cd\u5316\u5b66\u7269\u8d28\u7684\u5bc6\u5ea6\u3001\u7c98\u5ea6\u548c\u79bb\u5b50\u7535\u5bfc\u7387\u3002<\/p>\n

\u5f53\u524d\u7684 BAMBOO \u6a21\u578b\u80fd\u591f\u6a21\u62df\u591a\u8fbe 15 \u79cd\u4e0d\u540c\u6210\u5206\u7684\u7269\u79cd\u3002\u8fd9\u79cd\u7a33\u5065\u6027\u51f8\u663e\u4e86 BAMBOO \u5728\u4fc3\u8fdb\u5b9e\u9645\u6db2\u4f53\u7535\u89e3\u8d28\u8bbe\u8ba1\u548c\u4f18\u5316\u65b9\u9762\u7684\u4ef7\u503c\uff0c\u8fd9\u4e9b\u7535\u89e3\u8d28\u53ef\u80fd\u5305\u542b\u591a\u8fbe 10 \u79cd\u6210\u5206\u3002<\/p>\n

\u9664\u4e86\u9884\u6d4b\u672c\u4f53\u7279\u6027\u7684\u6700\u5148\u8fdb\u7684\u51c6\u786e\u6027\u4e4b\u5916\uff0c\u7814\u7a76\u4eba\u5458\u8fd8\u5c55\u793a\u4e86\u6eb6\u5242\u5316\u7ed3\u6784\u548c\u539f\u5b50\u90e8\u5206\u7535\u8377\u4e0e\u7535\u89e3\u8d28\u6210\u5206\u4e4b\u95f4\u5173\u7cfb\u7684\u91cf\u5316\uff0c\u4e3a\u6eb6\u5242\u5316\u5de5\u7a0b\u63d0\u4f9b\u4e86\u7ecf\u5178\u529b\u573a\u6216 DFT \u65e0\u6cd5\u5f97\u51fa\u7684\u89e3\u6790\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u4f7f\u7528 BAMBOO \u6a21\u62df\u4e09\u79cd LiFSI \u7535\u89e3\u8d28\u7684\u539f\u5b50\u7535\u8377\u5206\u5e03\u548c\u6eb6\u5242\u5316\u7ed3\u6784\u5206\u6570\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u603b\u800c\u8a00\u4e4b\uff0cBAMBOO \u5728\u9884\u6d4b\u5404\u79cd\u6db2\u4f53\u7535\u89e3\u8d28\u7684\u5bc6\u5ea6\u3001\u7c98\u5ea6\u548c\u79bb\u5b50\u7535\u5bfc\u7387\u65b9\u9762\u8fbe\u5230\u4e86\u6700\u5148\u8fdb\u7684\u7cbe\u5ea6\u3002\u5b83\u7684\u9ad8\u9884\u6d4b\u80fd\u529b\u4f7f\u5176\u6210\u4e3a\u7531\u5206\u5b50\u7ed3\u6784\u5de5\u7a0b\u9a71\u52a8\u7684\u7535\u89e3\u8d28\u8bbe\u8ba1\u7684\u5b9d\u8d35\u5de5\u5177\u3002<\/p>\n

\u4e0e\u76ee\u524d\u7684\u7ecf\u5178\uff08\u53ef\u6781\u5316\uff09\u529b\u573a\u76f8\u6bd4\uff0c\u7531\u4e8e BAMBOO \u662f\u4e00\u79cd\u6ca1\u6709\u660e\u786e\u9650\u5236\u51fd\u6570\u5f62\u5f0f\u7684\u673a\u5668\u5b66\u4e60\u529b\u573a\uff0c\u56e0\u6b64\u5b83\u6709\u53ef\u80fd\u6269\u5c55\u5230\u6a21\u62df\u4f53\u79ef\u7279\u6027\u4ee5\u5916\u7684\u5176\u4ed6\u9886\u57df\uff0c\u4f8b\u5982\u6a21\u62df\u6db2\u4f53\u4e2d\u7684\u5316\u5b66\u53cd\u5e94\u3002<\/p>\n

\u7814\u7a76\u4eba\u5458\u8bbe\u60f3\u8fd9\u9879\u5de5\u4f5c\u4e3a\u5f00\u53d1\u80fd\u591f\u51c6\u786e\u6a21\u62df\u5927\u591a\u6570\u6709\u673a\u6db2\u4f53\u7684\u7279\u6027\u548c\u884c\u4e3a\u7684\u300c\u901a\u7528\u673a\u5668\u5b66\u4e60\u529b\u573a\u300d\u5960\u5b9a\u4e86\u57fa\u7840\u3002<\/p>\n

\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/www.nature.com\/articles\/s42256-025-01009-7<\/p>\n

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