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decoding=\"async\" title=\"\u56fe\u7247\" src=\"https:\/\/s6.51cto.com\/oss\/202411\/08\/87a4982451c621d459b837ad00d862a9ff1c33.webp\" alt=\"\u56fe\u7247\" data-type=\"inline\" 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decoding=\"async\" title=\"\u56fe\u7247\" src=\"https:\/\/s2.51cto.com\/oss\/202411\/08\/92566150312865394101703f091431039be345.webp\" alt=\"\u56fe\u7247\" data-type=\"inline\" 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decoding=\"async\" title=\"\u56fe\u7247\" src=\"https:\/\/s4.51cto.com\/oss\/202411\/08\/8358c483723a9bb179a5498ae65c1c1bb6cb0a.webp\" alt=\"\u56fe\u7247\" data-type=\"inline\" \/><\/p>\n<p>\u7a0b\u5e8f\u542f\u52a8\u65f6\uff0c\u521d\u59cb\u86cb\u767d\u8d28\u7ed3\u6784\u88ab\u8f93\u5165\u5230\u9884\u5904\u7406\u6a21\u5757\uff0c\u5728\u8be5\u6a21\u5757\u4e2d\u6dfb\u52a0\u6eb6\u5242\u548c\u79bb\u5b50\uff0c\u5e76\u5bf9\u7ed3\u6784\u8fdb\u884c\u5f1b\u8c6b\u3002<\/p>\n<p>\u7136\u540e\uff0c\u6574\u4e2a\u6a21\u62df\u7cfb\u7edf\u8fdb\u5165MD\u5faa\u73af\uff0c\u5373\u7a0b\u5e8f\u7684\u6838\u5fc3\u903b\u8f91\u7ec4\u4ef6\u3002\u5728MD\u5faa\u73af\u7684\u6bcf\u6b21\u8fed\u4ee3\u4e2d\uff0c\u86cb\u767d\u8d28\u9996\u5148\u901a\u8fc7\u86cb\u767d\u8d28\u5206\u7247\u6a21\u5757\u88ab\u5206\u89e3\u4e3a\u7247\u6bb5\uff0c\u968f\u540e\u88ab\u5206\u914d\u5230\u4e0d\u540c\u7684\u8ba1\u7b97\u670d\u52a1\u5668\u4e0a\u8fdb\u884c\u80fd\u91cf\u548c\u529b\u7684\u8ba1\u7b97\u3002<\/p>\n<p>\u5206\u7247\u540e\u7684\u86cb\u767d\u8d28\u7247\u6bb5\u4f1a\u88ab\u5de5\u4f5c\u8c03\u5ea6\u5668\u5206\u914d\u5230\u4e0d\u540c\u7684\u670d\u52a1\u5668\u4e0a\u3002\u7528\u6237\u53ef\u4ee5\u6839\u636e\u7cfb\u7edf\u89c4\u6a21\u548c\u8ba1\u7b97\u9700\u6c42\uff0c\u8c03\u6574\u8c03\u5ea6\u7b56\u7565\uff0c\u4ee5\u6700\u5927\u5316GPU\u7684\u5229\u7528\u7387\uff0c\u6216\u5e73\u8861\u5404GPU\u4e0a\u7684\u8ba1\u7b97\u8d1f\u8f7d\u3002<\/p>\n<p>\u5206\u7247\u540e\u7684\u86cb\u767d\u8d28\u7247\u6bb5\u548c\u6eb6\u5242\u539f\u5b50\u4ee5\u5f02\u6b65\u65b9\u5f0f\u53d1\u9001\u5230\u4e0d\u540c\u8fdb\u7a0b\u4e2d\u7684\u8ba1\u7b97\u670d\u52a1\u5668\u3002\u5176\u4e2d\uff0cViSNet\u670d\u52a1\u5668\u8d1f\u8d23\u57fa\u4e8eAI\u7684\u86cb\u767d\u8d28\u7247\u6bb5\u8ba1\u7b97\uff0c\u6eb6\u5242\u670d\u52a1\u5668\u8d1f\u8d23\u6eb6\u5242\u5206\u5b50\u7684\u8ba1\u7b97\u3002<\/p>\n<p>\u5404\u670d\u52a1\u5668\u5b8c\u6210\u8ba1\u7b97\u540e\uff0c\u80fd\u91cf\u548c\u529b\u7684\u7ed3\u679c\u4f1a\u6c47\u603b\u5e76\u7528\u4e8e\u66f4\u65b0\u6574\u4e2a\u7cfb\u7edf\u3002<\/p>\n<h3>MD\u6a21\u62df\u7684\u5927\u7a81\u7834<\/h3>\n<p>AI\u00b2BMD\u5728\u5206\u5b50\u52a8\u529b\u5b66\uff08MD\uff09\u6a21\u62df\u9886\u57df\u5b9e\u73b0\u4e86\u663e\u8457\u7684\u7a81\u7834\uff0c\u5177\u4f53\u4f53\u73b0\u5728\u4ee5\u4e0b\u51e0\u4e2a\u65b9\u9762\uff1a<\/p>\n<p>\uff081\uff09\u4ece\u5934\u7b97\u7cbe\u5ea6\uff1aAI\u00b2BMD\u5f15\u5165\u4e86\u4e00\u79cd\u53ef\u63a8\u5e7f\u7684\u300c\u673a\u5668\u5b66\u4e60\u529b\u573a\u300d\uff0c\u5373\u4e00\u4e2a\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff0c\u7528\u4e8e\u6a21\u62df\u539f\u5b50\u548c\u5206\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\uff0c\u5b9e\u73b0\u4e86\u5168\u539f\u5b50\u86cb\u767d\u8d28\u52a8\u6001\u6a21\u62df\u7684\u4ece\u5934\u7b97\u7cbe\u5ea6\u3002<\/p>\n<p><img decoding=\"async\" title=\"\u56fe\u7247\" src=\"https:\/\/s7.51cto.com\/oss\/202411\/08\/071bc57766eb0f5c23719518acf8b9662c7802.webp\" alt=\"\u56fe\u7247\" data-type=\"inline\" \/><\/p>\n<p>\u4e0d\u540c\u86cb\u767d\u8d28\u5728AI\u00b2BMD\u4e0e\u5206\u5b50\u529b\u5b66\uff08MM\uff09\u4e4b\u95f4\u80fd\u91cf\u8ba1\u7b97\u8bef\u5dee\u7684\u8bc4\u4f30<\/p>\n<p>\uff082\uff09\u89e3\u51b3\u6cdb\u5316\u95ee\u9898\uff1aAI\u00b2BMD\u9996\u6b21\u89e3\u51b3\u4e86\u673a\u5668\u5b66\u4e60\u529b\u573a\u5728\u86cb\u767d\u8d28\u52a8\u6001\u6a21\u62df\u4e2d\u7684\u6cdb\u5316\u96be\u9898\uff0c\u5c55\u793a\u4e86\u591a\u79cd\u86cb\u767d\u8d28\u7684\u7a33\u5065\u4ece\u5934\u7b97MD\u6a21\u62df\u3002<\/p>\n<p>\uff083\uff09\u901a\u7528\u517c\u5bb9\u6027\uff1aAI\u00b2BMD\u5c06\u91cf\u5b50\u529b\u5b66\uff08QM\uff09\u5efa\u6a21\u4ece\u5c0f\u7684\u5c40\u90e8\u533a\u57df\u6269\u5c55\u5230\u6574\u4e2a\u86cb\u767d\u8d28\u7ed3\u6784\uff0c\u4e14\u65e0\u9700\u4efb\u4f55\u86cb\u767d\u8d28\u7684\u5148\u9a8c\u77e5\u8bc6\u3002\u8fd9\u4e00\u7a81\u7834\u6d88\u9664\u4e86QM\u548cMM\u8ba1\u7b97\u4e4b\u95f4\u7684\u6f5c\u5728\u4e0d\u517c\u5bb9\u6027\uff0c\u540c\u65f6\u52a0\u901f\u4e86QM\u533a\u57df\u7684\u8ba1\u7b97\u6570\u4e2a\u6570\u91cf\u7ea7\uff0c\u4f7f\u5f97\u5168\u539f\u5b50\u86cb\u767d\u8d28\u7684\u8fd1\u4f3c\u4ece\u5934\u7b97\u8ba1\u7b97\u6210\u4e3a\u53ef\u80fd\u3002\u56e0\u800c\uff0cAI\u00b2BMD\u4e3a\u4f17\u591a\u540e\u7eed\u5e94\u7528\u94fa\u5e73\u4e86\u9053\u8def\uff0c\u4e3a\u590d\u6742\u751f\u7269\u5206\u5b50\u52a8\u6001\u8868\u5f81\u63d0\u4f9b\u4e86\u5168\u65b0\u7684\u89c6\u89d2\u3002<\/p>\n<p>\uff084\uff09\u901f\u5ea6\u4f18\u52bf\uff1aAI\u00b2BMD\u6bd4DFT\u548c\u5176\u4ed6\u91cf\u5b50\u529b\u5b66\u65b9\u6cd5\u5feb\u4e86\u51e0\u4e2a\u6570\u91cf\u7ea7\uff0c\u652f\u6301\u542b\u6709\u8d85\u8fc7\u4e00\u4e07\u4e2a\u539f\u5b50\u7684\u86cb\u767d\u8d28\u7684\u4ece\u5934\u7b97\u8ba1\u7b97\uff0c\u4f7f\u5176\u6210\u4e3a\u8de8\u5b66\u79d1\u9886\u57df\u4e2d\u6700\u5feb\u7684AI\u9a71\u52a8MD\u6a21\u62df\u7a0b\u5e8f\u4e4b\u4e00\u3002<\/p>\n<p><img decoding=\"async\" title=\"\u56fe\u7247\" src=\"https:\/\/s6.51cto.com\/oss\/202411\/08\/c8d26fa41f29761b617162b0dac704e008d962.webp\" alt=\"\u56fe\u7247\" data-type=\"inline\" \/><\/p>\n<p>AI\u00b2BMD\u3001DFT\u53ca\u5176\u4ed6AI\u9a71\u52a8\u6a21\u62df\u8f6f\u4ef6\u7684\u65f6\u95f4\u6d88\u8017\u6bd4\u8f83<\/p>\n<p>\uff085\uff09\u591a\u6837\u7684\u6784\u8c61\u7a7a\u95f4\u63a2\u7d22\uff1a\u5728AI\u00b2BMD\u548cMM\u8fdb\u884c\u7684\u86cb\u767d\u8d28\u6298\u53e0\u4e0e\u89e3\u6298\u6a21\u62df\u4e2d\uff0cAI\u00b2BMD\u80fd\u591f\u63a2\u7d22\u66f4\u591aMM\u65e0\u6cd5\u68c0\u6d4b\u7684\u6784\u8c61\u7a7a\u95f4\u3002\u56e0\u6b64\uff0cAI\u00b2BMD\u5728\u836f\u7269-\u9776\u70b9\u7ed3\u5408\u3001\u9176\u50ac\u5316\u3001\u53d8\u6784\u8c03\u63a7\u3001\u56fa\u6709\u65e0\u5e8f\u86cb\u767d\u7b49\u8fc7\u7a0b\u4e2d\uff0c\u63d0\u4f9b\u4e86\u66f4\u591a\u7814\u7a76\u86cb\u767d\u8d28\u7075\u6d3b\u8fd0\u52a8\u7684\u673a\u4f1a\u3002\u8fd9\u79cd\u80fd\u529b\u66f4\u8d34\u5408\u6e7f\u5b9e\u9a8c\u6570\u636e\uff0c\u5e76\u4e3a\u751f\u7269\u673a\u5236\u68c0\u6d4b\u548c\u836f\u7269\u5f00\u53d1\u63d0\u4f9b\u4e86\u66f4\u5168\u9762\u7684\u89e3\u91ca\u548c\u6307\u5bfc\u3002<\/p>\n<p><img decoding=\"async\" title=\"\u56fe\u7247\" src=\"https:\/\/s2.51cto.com\/oss\/202411\/08\/82186f942eb3759b70d28170c988cc1e24bc18.webp\" alt=\"\u56fe\u7247\" data-type=\"inline\" \/><\/p>\n<p>AI\u00b2BMD\u4ece\u5c55\u5f00\u7ed3\u6784\u5f00\u59cb\u6298\u53e0Chignolin\u86cb\u767d\uff0c\u6bd4\u5206\u5b50\u529b\u5b66\uff08MM\uff09\u8fbe\u5230\u66f4\u5c0f\u7684\u80fd\u91cf\u8bef\u5dee\uff0c\u5e76\u63a2\u7d22\u4e86MM\u65e0\u6cd5\u68c0\u6d4b\u5230\u7684\u66f4\u591a\u6784\u8c61\u533a\u57df<\/p>\n<p>\uff086\uff09\u5b9e\u9a8c\u4e00\u81f4\u6027\uff1aAI\u00b2BMD\u4f18\u4e8eQM\/MM\u6df7\u5408\u65b9\u6cd5\uff0c\u5e76\u5728\u5305\u62ecJ\u8026\u5408\u3001\u7113\u3001\u70ed\u5bb9\u3001\u6298\u53e0\u81ea\u7531\u80fd\u3001\u7194\u70b9\u6e29\u5ea6\u548cpKa\u8ba1\u7b97\u5728\u5185\u7684\u4e0d\u540c\u751f\u7269\u5e94\u7528\u573a\u666f\u4e2d\uff0c\u8868\u73b0\u51fa\u4e0e\u6e7f\u5b9e\u9a8c\u7684\u9ad8\u5ea6\u4e00\u81f4\u6027\u3002<\/p>\n<h3>AI\u00b2BMD\u7684\u6f5c\u80fd<\/h3>\n<p>AI\u00b2BMD\u63d0\u51fa\u7684\u6846\u67b6\u65e8\u5728\u89e3\u51b3\u673a\u5668\u5b66\u4e60\u529b\u573a\u5728\u5e94\u7528\u4e2d\u7684\u7cbe\u5ea6\u3001\u7a33\u5065\u6027\u548c\u6cdb\u5316\u5c40\u9650\u3002<\/p>\n<p>\u901a\u8fc7\u8003\u8651\u86cb\u767d\u8d28\u7684\u57fa\u672c\u7ed3\u6784\u2014\u2014\u5373\u6c28\u57fa\u9178\u94fe\u6bb5\uff0cAI\u00b2BMD\u5728\u6a21\u62df\u4e0d\u540c\u86cb\u767d\u8d28\u7cfb\u7edf\u65f6\u5177\u5907\u9ad8\u5ea6\u7684\u901a\u7528\u6027\u3001\u9002\u5e94\u6027\u548c\u591a\u529f\u80fd\u6027\u3002\u8fd9\u79cd\u65b9\u6cd5\u63d0\u5347\u4e86\u80fd\u91cf\u548c\u529b\u7684\u8ba1\u7b97\u7cbe\u5ea6\uff0c\u4ee5\u53ca\u52a8\u529b\u5b66\u548c\u70ed\u529b\u5b66\u6027\u8d28\u7684\u4f30\u7b97\u7cbe\u5ea6\u3002<\/p>\n<p>AI\u00b2BMD\u53ef\u4ee5\u5728\u89e3\u51b3\u79d1\u5b66\u96be\u9898\u65b9\u9762\u53d1\u6325\u4f5c\u7528\uff0c\u5e76\u5728\u836f\u7269\u53d1\u73b0\u3001\u86cb\u767d\u8d28\u8bbe\u8ba1\u548c\u9176\u5de5\u7a0b\u7b49\u751f\u7269\u533b\u5b66\u7814\u7a76\u9886\u57df\u63a8\u52a8\u65b0\u7684\u53d1\u5c55\u3002<\/p>\n<p>\u57282023\u5e74\u9996\u5c4a\u5168\u7403AI\u836f\u7269\u7814\u53d1\u5927\u8d5b\u4e2d\uff0cAI\u00b2BMD\u6210\u529f\u9884\u6d4b\u51fa\u4e00\u4e2a\u53ef\u4e0eSARS-CoV-2\u4e3b\u86cb\u767d\u9176\u7ed3\u5408\u7684\u5316\u5408\u7269\u3002\u5176\u7cbe\u51c6\u7684\u9884\u6d4b\u8d85\u8fc7\u4e86\u6240\u6709\u5176\u4ed6\u53c2\u8d5b\u8005\uff0c\u593a\u5f97\u51a0\u519b\uff0c\u5c55\u793a\u4e86\u5176\u5728\u52a0\u901f\u73b0\u5b9e\u4e16\u754c\u836f\u7269\u7814\u53d1\u65b9\u9762\u7684\u5de8\u5927\u6f5c\u529b\u3002<\/p>\n<p>\u4f5c\u8005\u4ecb\u7ecd<\/p>\n<h4>Tong Wang<\/h4>\n<p><img decoding=\"async\" title=\"\u56fe\u7247\" src=\"https:\/\/s5.51cto.com\/oss\/202411\/08\/46859eb1693827ce07745030a733636ac638c4.webp\" alt=\"\u56fe\u7247\" data-type=\"inline\" \/><\/p>\n<p>Tong Wang\u662f\u5fae\u8f6f\u7814\u7a76\u9662AI4Science\u90e8\u95e8\u7684\u9ad8\u7ea7\u7814\u7a76\u5458\u3002\u4ed6\u83b7\u5f97\u6e05\u534e\u5927\u5b66\u535a\u58eb\u5b66\u4f4d\uff0c\u5e76\u5728\u54c8\u4f5b\u5927\u5b66\u8fdb\u884c\u8fc7\u535a\u58eb\u8bbf\u95ee\u7814\u7a76\u3002<\/p>\n<p>\u4ed6\u7684\u7814\u7a76\u4e13\u6ce8\u4e8e\u7b97\u6cd5\u8bbe\u8ba1\u53ca\u5176\u5728\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u3001\u91cf\u5b50\u6a21\u62df\u3001\u8ba1\u7b97\u673a\u8f85\u52a9\u836f\u7269\u53d1\u73b0\u548c\u86cb\u767d\u8d28\u7ed3\u6784\u9884\u6d4b\u4e2d\u7684\u5e94\u7528\u3002<\/p>\n<p>\u5728\u300aNature Machine Intelligence\u300b\u300aNature Communications\u300b\u300aCell 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