{"id":1101768,"date":"2024-11-07T02:45:21","date_gmt":"2024-11-07T10:45:21","guid":{"rendered":"https:\/\/www.microsoft.com\/en-us\/research\/?post_type=msr-blog-post&#038;p=1101768"},"modified":"2024-11-07T02:47:13","modified_gmt":"2024-11-07T10:47:13","slug":"ai2bmd-nature","status":"publish","type":"msr-blog-post","link":"https:\/\/www.microsoft.com\/en-us\/research\/articles\/ai2bmd-nature\/","title":{"rendered":"AI2BMD\u767b\u4e0aNature\uff0c\u4ee5\u91cf\u5b50\u7ea7\u7cbe\u5ea6\u63a8\u8fdb\u86cb\u767d\u8d28\u52a8\u529b\u5b66"},"content":{"rendered":"\n<p>\u7f16\u8005\u6309\uff1a\u968f\u7740\u4eba\u5de5\u667a\u80fd\u5728\u86cb\u767d\u8d28\u7814\u7a76\u4e2d\u7684\u91cd\u8981\u6027\u65e5\u76ca\u63d0\u5347\uff0c\u9884\u6d4b\u9759\u6001\u7684\u86cb\u767d\u8d28\u6676\u4f53\u7ed3\u6784\u5df2\u4e0d\u518d\u662f\u96be\u9898\u3002\u7136\u800c\uff0c\u5982\u4f55\u5728\u539f\u5b50\u7ea7\u522b\u7cbe\u786e\u523b\u753b\u86cb\u767d\u8d28\u52a8\u6001\u53d8\u5316\u4ecd\u662f\u4e00\u9879\u4e9f\u9700\u89e3\u51b3\u7684\u6311\u6218\u3002\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u738b\u7ae5\u7814\u7a76\u5458\u53ca\u5176\u56e2\u961f\uff0c\u5386\u65f6\u56db\u5e74\u7814\u7a76\u63a8\u51fa\u7684\u57fa\u4e8e AI \u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7cfb\u7edf AI<sup>2<\/sup>BMD\uff0c\u5bf9\u86cb\u767d\u8d28\u7b49\u751f\u7269\u5927\u5206\u5b50\u8fdb\u884c\u91cf\u5b50\u7ea7\u7cbe\u5ea6\u7684\u5168\u539f\u5b50\u6a21\u62df\uff0c\u5b9e\u73b0\u4e86\u6bd4\u7ecf\u5178\u6a21\u62df\u66f4\u9ad8\u7684\u7cbe\u5ea6\uff0c\u548c\u6bd4\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u66f4\u5feb\u7684\u901f\u5ea6\uff0c\u4e3a\u5305\u62ec\u751f\u7269\u5206\u5b50\u5efa\u6a21\u7b49\u5728\u5185\u7684\u751f\u7269\u7814\u7a76\u63d0\u4f9b\u4e86\u65b0\u7684\u53ef\u80fd\u6027\u3002<\/p>\n\n\n\n<hr class=\"wp-block-separator has-alpha-channel-opacity\"\/>\n\n\n\n<p>\u201c\u6240\u6709\u751f\u7269\u4f53\u7684\u884c\u4e3a\u90fd\u53ef\u4ee5\u901a\u8fc7\u539f\u5b50\u7684\u98a4\u52a8\u548c\u6446\u52a8\u6765\u7406\u89e3\u3002\u201d\u6b63\u5982\u8bfa\u8d1d\u5c14\u7269\u7406\u5b66\u5956\u5f97\u4e3b Richard Feynman \u7684\u540d\u8a00\u6240\u8bf4\uff0c\u751f\u7269\u4e16\u754c\u7684\u672c\u8d28\u662f\u539f\u5b50\u6c38\u4e0d\u505c\u6b47\u7684\u8fd0\u52a8\u8fc7\u7a0b\u3002\u63a2\u7d22\u751f\u7269\u5206\u5b50\u7684\u8fd0\u52a8\u8fc7\u7a0b\u4ee5\u53ca\u5206\u5b50\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u5bf9\u4e8e\u7834\u8bd1\u751f\u547d\u6d3b\u52a8\u80cc\u540e\u7684\u673a\u7406\u4ee5\u53ca\u8bbe\u8ba1\u548c\u53d1\u73b0\u65b0\u7684\u836f\u7269\u3001\u75ab\u82d7\u4ee5\u53ca\u751f\u7269\u6750\u6599\u90fd\u81f3\u5173\u91cd\u8981\u3002<\/p>\n\n\n\n<p>\u8fd1\u5e74\u6765\uff0c\u968f\u7740\u6df1\u5ea6\u5b66\u4e60\u6280\u672f\u7684\u53d1\u5c55\u548c GPU \u7b97\u529b\u7684\u98de\u901f\u63d0\u5347\uff0c\u4eba\u5de5\u667a\u80fd\u5728\u86cb\u767d\u8d28\u7814\u7a76\u9886\u57df\u626e\u6f14\u7740\u8d8a\u6765\u8d8a\u91cd\u8981\u7684\u89d2\u8272\u30022024\u5e74\u7684\u8bfa\u8d1d\u5c14\u5316\u5b66\u5956\u5c31\u6388\u4e88\u4e86\u86cb\u767d\u8d28\u7ed3\u6784\u9884\u6d4b\u548c\u86cb\u767d\u8d28\u8bbe\u8ba1\u7684\u7814\u7a76\u3002\u5c3d\u7ba1\u901a\u8fc7\u8ba1\u7b97\u624b\u6bb5\u9884\u6d4b\u9759\u6001\u7684\u86cb\u767d\u8d28\u6676\u4f53\u7ed3\u6784\u5df2\u7ecf\u63a5\u8fd1\u6216\u8fbe\u5230\u751f\u7269\u5b66\u5b9e\u9a8c\u89e3\u6790\u7684\u7cbe\u5ea6\uff0c\u4f46\u5982\u4f55\u5229\u7528 AI \u5728\u539f\u5b50\u7ea7\u522b\u7cbe\u786e\u5730\u523b\u753b\u86cb\u767d\u8d28\u52a8\u6001\u53d8\u5316\u7684\u884c\u4e3a\u662f\u4e00\u9879\u4ecd\u9700\u89e3\u51b3\u4e14\u66f4\u4e3a\u56f0\u96be\u7684\u6311\u6218\u3002<\/p>\n\n\n\n<p>\u65e5\u524d\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\uff08Microsoft Research AI for Science\uff09\u738b\u7ae5\u7814\u7a76\u5458\u53ca\u5176\u56e2\u961f\uff0c\u5386\u65f6\u56db\u5e74\u5728\u4eba\u5de5\u667a\u80fd\u9a71\u52a8\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7814\u7a76\u4e2d\u53d6\u5f97\u4e86\u91cd\u8981\u8fdb\u5c55\uff0c\u5176\u6210\u679c\u5df2\u901a\u8fc7\u957f\u6587\uff08Article\uff09\u7684\u5f62\u5f0f\u5728\u4e16\u754c\u9876\u7ea7\u79d1\u5b66\u6742\u5fd7\u300a\u81ea\u7136\u300b\uff08\u300aNature\u300b\uff09\u6b63\u520a\u5728\u7ebf\u53d1\u8868\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"533\" src=\"https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-1-1024x533.png\" alt=\"paper screenshot\" class=\"wp-image-1101813\" srcset=\"https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-1-1024x533.png 1024w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-1-300x156.png 300w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-1-768x400.png 768w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-1-240x125.png 240w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-1.png 1429w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p>\u957f\u6587\u94fe\u63a5\uff1a<a class=\"msr-external-link glyph-append glyph-append-open-in-new-tab glyph-append-xsmall\" rel=\"noopener noreferrer\" target=\"_blank\" href=\"https:\/\/www.nature.com\/articles\/s41586-024-08127-z\">https:\/\/www.nature.com\/articles\/s41586-024-08127-z<span class=\"sr-only\"> (opens in new tab)<\/span><\/a><\/p>\n\n\n\n<p>GitHub \u94fe\u63a5\uff1a<a class=\"msr-external-link glyph-append glyph-append-open-in-new-tab glyph-append-xsmall\" rel=\"noopener noreferrer\" target=\"_blank\" href=\"https:\/\/github.com\/microsoft\/AI2BMD\">https:\/\/github.com\/microsoft\/AI2BMD<span class=\"sr-only\"> (opens in new tab)<\/span><\/a><\/p>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"ai\u9a71\u52a8\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\">AI\u9a71\u52a8\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df<\/h2>\n\n\n\n<p>\u5206\u5b50\u52a8\u529b\u5b66\uff08Molecular Dynamics\uff0c\u7b80\u79f0 MD\uff09\u662f\u6a21\u62df\u5206\u5b50\u548c\u539f\u5b50\u5728\u771f\u5b9e\u751f\u7269\u7ec6\u80de\u4e2d\u8fd0\u52a8\u7684\u6280\u672f\u624b\u6bb5\u3002\u52a8\u529b\u5b66\u6a21\u62df\u4e00\u822c\u4ee51\u98de\u79d2\uff0810-15\u79d2\uff09\u4e3a\u4e00\u6b65\u6a21\u62df\uff0c\u901a\u8fc7\u6570\u4ebf\u4ee5\u81f3\u6570\u5343\u4ebf\u6b65\u7684\u6a21\u62df\uff0c\u53cd\u6620\u7ec6\u80de\u4e2d\u86cb\u767d\u8d28\u5206\u5b50\u7684\u65f6\u7a7a\u8fd0\u52a8\u8fc7\u7a0b\u3002\u5386\u7ecf\u534a\u4e2a\u591a\u4e16\u7eaa\u7684\u53d1\u5c55\uff0c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u53ef\u4ee5\u5206\u4e3a\u4e24\u7c7b\uff1a\u7ecf\u5178\u6a21\u62df\uff08Classic MD Simulation\uff09\u548c\u91cf\u5b50\u6a21\u62df\uff08Quantum Simulation\uff09\u3002<\/p>\n\n\n\n<p>\u7ecf\u5178\u6a21\u62df\u4ee5\u725b\u987f\u529b\u5b66\u4f5c\u4e3a\u529b\u573a\u6765\u9a71\u52a8\u539f\u5b50\u548c\u5206\u5b50\u7684\u8fd0\u52a8\uff0c\u5177\u6709\u901f\u5ea6\u5feb\u3001\u9002\u7528\u6027\u5e7f\u7b49\u7279\u70b9\u3002\u534a\u4e2a\u591a\u4e16\u7eaa\u4ee5\u6765\uff0c\u7ecf\u5178\u6a21\u62df\u88ab\u5e7f\u6cdb\u5e94\u7528\u4e8e\u86cb\u767d\u8d28\u7b49\u751f\u7269\u5927\u5206\u5b50\u7684\u52a8\u6001\u7814\u7a76\u4e2d\uff0c\u5e76\u4e8e2013\u5e74\u83b7\u5f97\u8bfa\u8d1d\u5c14\u5316\u5b66\u5956\u3002\u7136\u800c\uff0c\u91c7\u7528\u725b\u987f\u529b\u573a\u7684\u7ecf\u5178\u6a21\u62df\uff0c\u529b\u573a\u7684\u51c6\u786e\u6027\u6b20\u7f3a\uff0c\u4e14\u65e0\u6cd5\u6a21\u62df\u5206\u5b50\u6210\u952e\u65ad\u952e\u7b49\u7535\u5b50\u8fc1\u79fb\u7684\u884c\u4e3a\uff0c\u5728\u9ad8\u7cbe\u5ea6\u7684\u81ea\u7531\u80fd\u8ba1\u7b97\u3001\u836f\u7269\u865a\u62df\u7b5b\u9009\u3001\u751f\u7269\u5316\u5b66\u53cd\u5e94\u7b49\u65b9\u9762\u6349\u895f\u89c1\u8098\u3002<\/p>\n\n\n\n<p>\u4e0e\u7ecf\u5178\u6a21\u62df\u76f8\u5bf9\u7684\u662f\u4ee5\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08Density Functional Theory\uff0c\u7b80\u79f0 DFT\uff09\u4e3a\u4ee3\u8868\u7684\u91cf\u5b50\u6a21\u62df\u65b9\u6cd5\uff0c\u8be5\u65b9\u6cd5\u91c7\u7528\u91cf\u5b50\u529b\u5b66\u529b\u573a\uff0c\u5bf9\u539f\u5b50\u7684\u8fd0\u52a8\u63cf\u8ff0\u53ef\u8fbe\u5230\u4ece\u5934\u8ba1\u7b97\u7684\u7cbe\u5ea6\u3002\u51ed\u501f\u5176\u5b8c\u5907\u7684\u7406\u8bba\u57fa\u7840\u548c\u5728\u8ba1\u7b97\u5316\u5b66\u9886\u57df\u7684\u5e7f\u6cdb\u5e94\u7528\uff0c1998\u5e74\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u83b7\u5f97\u4e86\u8bfa\u8d1d\u5c14\u5956\u3002\u4f46\u7531\u4e8e\u6781\u9ad8\u7684\u8ba1\u7b97\u4ee3\u4ef7\uff0c\u91cf\u5b50\u6a21\u62df\u65e2\u65e0\u6cd5\u76f4\u63a5\u5e94\u7528\u4e8e\u86cb\u767d\u8d28\u7b49\u751f\u7269\u5927\u5206\u5b50\u7684\u7814\u7a76\uff0c\u53c8\u65e0\u6cd5\u8fdb\u884c\u957f\u65f6\u95f4\u7684\u6a21\u62df\u4eff\u771f\u3002<\/p>\n\n\n\n<p>\u5982\u4f55\u6253\u7834\u7ecf\u5178\u6a21\u62df\u548c\u91cf\u5b50\u6a21\u62df\u4e4b\u95f4\u7684\u6280\u672f\u74f6\u9888\uff0c\u5b9e\u73b0\u5bf9\u86cb\u767d\u8d28\u7b49\u751f\u7269\u5927\u5206\u5b50\u91cf\u5b50\u7ea7\u7cbe\u5ea6\u7684\u5168\u539f\u5b50\u6a21\u62df\uff0c\u662f\u8be5\u9886\u57df\u534a\u4e2a\u591a\u4e16\u7eaa\u4ee5\u6765\u7684\u4e00\u5927\u6311\u6218\u3002<\/p>\n\n\n\n<p>\u4e3a\u4e86\u89e3\u51b3\u8fd9\u4e00\u91cd\u5927\u6311\u6218\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u7684\u7814\u7a76\u5458\u4eec\u8bbe\u8ba1\u4e86\u57fa\u4e8e AI \u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7cfb\u7edf AI<sup>2<\/sup>BMD (<strong>AI&nbsp;<\/strong>powered&nbsp;<em><strong>ab&nbsp;<\/strong>initio&nbsp;<\/em><strong>b<\/strong>iomolecular&nbsp;<strong>d<\/strong>ynamics)\u3002\u8be5\u7cfb\u7edf\u4ee5\u4ece\u5934\u8ba1\u7b97\u7684\u7cbe\u5ea6\uff08\u5373\u91cf\u5b50\u7ea7\u7684\u7cbe\u5ea6\uff09\u9ad8\u6548\u5730\u5bf9\u5404\u7c7b\u86cb\u767d\u8d28\u8fdb\u884c\u4e86\u5168\u539f\u5b50\u6a21\u62df\u4eff\u771f\u3002\u8fd9\u4e00\u521b\u65b0\u5728\u751f\u7269\u5206\u5b50\u6a21\u62df\u4e2d\u5b9e\u73b0\u4e86\u4e00\u79cd\u6b64\u524d\u6807\u51c6\u6a21\u62df\u6280\u672f\u65e0\u6cd5\u8fbe\u6210\u7684\u6743\u8861\u2014\u2014\u6bd4\u7ecf\u5178\u6a21\u62df\u5177\u6709\u66f4\u9ad8\u7684\u51c6\u786e\u6027\uff0c\u5176\u8ba1\u7b97\u6210\u672c\u867d\u7136\u9ad8\u4e8e\u7ecf\u5178\u6a21\u62df\uff0c\u4f46\u8ba1\u7b97\u901f\u5ea6\u9886\u5148 DFT \u548c\u5176\u4ed6\u91cf\u5b50\u529b\u5b66\u65b9\u6cd5\u6570\u4e2a\u6570\u91cf\u7ea7\u3002AI<sup>2<\/sup>BMD \u6709\u671b\u5728\u751f\u7269\u5206\u5b50\u5efa\u6a21\u4e2d\u89e3\u9501\u66f4\u591a\u65b0\u7684\u80fd\u529b\uff0c\u7279\u522b\u662f\u5728\u5982\u86cb\u767d\u8d28\u4e0e\u836f\u7269\u76f8\u4e92\u4f5c\u7528\u8fd9\u79cd\u9700\u8981\u8fdb\u884c\u9ad8\u7cbe\u5ea6\u8ba1\u7b97\u7684\u7814\u7a76\u8fc7\u7a0b\u4e2d\u3002<\/p>\n\n\n\n<figure class=\"wp-block-video\"><video height=\"1080\" style=\"aspect-ratio: 1920 \/ 1080;\" width=\"1920\" controls src=\"https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/AI2BMD-Demo1106-1.mp4\"><\/video><figcaption class=\"wp-element-caption\">AI \u9a71\u52a8\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u52a8\u753b\u6f14\u793a<\/figcaption><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"\u6df1\u5165ai2bmd\u6280\u672f\u521b\u65b0\">\u6df1\u5165AI<sup>2<\/sup>BMD\u6280\u672f\u521b\u65b0<\/h2>\n\n\n\n<p>\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u6700\u91cd\u8981\u7684\u7ec4\u4ef6\u4e4b\u4e00\u662f\u529b\u573a\u7684\u6784\u5efa\u3002\u5728\u6a21\u62df\u7684\u6bcf\u4e00\u6b65\u4e2d\uff0c\u529b\u573a\u8ba1\u7b97\u5206\u5b50\u7684\u80fd\u91cf\u548c\u6bcf\u4e2a\u539f\u5b50\u6240\u53d7\u7684\u529b\uff0c\u4ece\u800c\u9a71\u52a8\u6574\u4e2a\u5206\u5b50\u7684\u8fd0\u52a8\u3002\u7ecf\u5178\u6a21\u62df\u91c7\u7528\u725b\u987f\u529b\u573a\uff0c\u91cf\u5b50\u6a21\u62df\u91c7\u7528\u91cf\u5b50\u529b\u5b66\u529b\u573a\u3002\u8981\u6784\u5efa AI \u9a71\u52a8\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff0c\u6700\u5927\u6311\u6218\u662f\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b\u7684\u6cdb\u5316\u6027\uff0c\u5373\u5728\u5df2\u77e5\u5206\u5b50\u4e0a\u8bad\u7ec3\u7684\u6a21\u578b\u5bf9\u5404\u7c7b\u672a\u77e5\u86cb\u767d\u8d28\u5206\u5b50\u7684\u80fd\u91cf\u548c\u529b\u7684\u9884\u6d4b\u51c6\u786e\u6027\u3002\u4e3a\u6b64\uff0c\u7814\u7a76\u56e2\u961f\u8bbe\u8ba1\u4e86\u4e00\u79cd\u57fa\u4e8e\u86cb\u767d\u7247\u6bb5\u7684\u3001\u53ef\u6cdb\u5316\u7684\u5206\u5272\u6280\u672f\uff0c\u5c06\u5404\u7c7b\u86cb\u767d\u8d28\u5206\u5b50\u5206\u5272\u621021\u79cd\u901a\u7528\u7684\u86cb\u767d\u8d28\u7247\u6bb5\u3002\u6570\u636e\u96c6\u7684\u6784\u5efa\u548c\u6a21\u578b\u7684\u8bad\u7ec3\u5168\u90fd\u57fa\u4e8e\u901a\u7528\u86cb\u767d\u8d28\u7247\u6bb5\u8fdb\u884c\uff0c\u4ece\u800c\u5b9e\u73b0\u5bf9\u5404\u7c7b\u86cb\u767d\u8d28\u5206\u5b50\u7684\u901a\u7528\u89e3\u51b3\u65b9\u6848\uff08\u5982\u56fe1\uff09\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"576\" src=\"https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-2-1024x576.jpg\" alt=\"AI2BMD \u6280\u672f\u6d41\u7a0b\u56fe\" class=\"wp-image-1101816\" srcset=\"https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-2-1024x576.jpg 1024w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-2-300x169.jpg 300w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-2-768x432.jpg 768w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-2-1066x600.jpg 1066w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-2-655x368.jpg 655w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-2-240x135.jpg 240w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-2-640x360.jpg 640w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-2-960x540.jpg 960w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-2.jpg 1280w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><figcaption class=\"wp-element-caption\">\u56fe1\uff1aAI<sup>2<\/sup>BMD \u6280\u672f\u6d41\u7a0b\u56fe<\/figcaption><\/figure>\n\n\n\n<p>\u57fa\u4e8e\u86cb\u767d\u8d28\u901a\u7528\u5206\u5272\u65b9\u6848\uff0c\u7814\u7a76\u56e2\u961f\u8fdb\u4e00\u6b65\u6784\u5efa\u4e86\u5305\u542b\u4e8c\u5343\u591a\u4e07\u6761\u6570\u636e\u3001\u76ee\u524d\u4e16\u754c\u4e0a\u6700\u5927\u7684\u91cf\u5b50\u7ea7\u7cbe\u5ea6\u86cb\u767d\u8d28\u7247\u6bb5\u6570\u636e\u96c6 Protein Unit Dataset\uff08https:\/\/github.com\/microsoft\/AI2BMD\uff09\u3002\u7814\u7a76\u5458\u4eec\u9009\u53d6\u4e86\u6b64\u524d\u7814\u53d1\u7684<a href=\"https:\/\/www.microsoft.com\/en-us\/research\/articles\/visnet\/\" target=\"_blank\" rel=\"noreferrer noopener\">\u901a\u7528\u5206\u5b50\u51e0\u4f55\u7ed3\u6784\u5efa\u6a21\u7684\u7f51\u7edc\u6a21\u578b ViSNet<\/a>\uff0c\u5e76\u5728 Protein Unit Dataset \u4e0a\u5bf9\u5176\u8fdb\u884c\u8bad\u7ec3\uff0c\u6765\u4f5c\u4e3a AI<sup>2<\/sup>BMD \u7684\u529b\u573a\u3002\u8003\u8651\u5230\u5206\u5b50\u6a21\u62df\u7684\u6548\u7387\u95ee\u9898\uff0c\u7814\u7a76\u56e2\u961f\u63d0\u51fa\u4e86\u4e00\u79cd\u5168\u65b0\u7684\u4e3b\u4ece\u5f0f\u67b6\u6784\uff08client-server\uff09\uff0c\u901a\u8fc7\u5bf9 CPU \u548c GPU \u7684\u52a8\u6001\u8c03\u5ea6\uff0c\u8be5\u67b6\u6784\u53ef\u4ee5\u5c06\u6bcf\u6b65\u6a21\u62df\u65f6\u95f4\u538b\u7f29\u81f3\u6570\u5341\u6beb\u79d2\u91cf\u7ea7\u3002\u7814\u7a76\u5458\u4eec\u5229\u7528 AI<sup>2<\/sup>BMD \u5bf9\u5404\u7c7b\u86cb\u767d\u7684\u52a8\u529b\u5b66\u548c\u70ed\u529b\u5b66\u8fdb\u884c\u4e86\u5206\u6790\uff0c\u5206\u6790\u7ed3\u679c\u5c55\u73b0\u4e86\u6bd4\u7ecf\u5178\u6a21\u62df\u5728\u86cb\u767d\u8d28\u6298\u53e0\u81ea\u7531\u80fd\u8ba1\u7b97\u3001\u6784\u8c61\u7a7a\u95f4\u63a2\u7d22\u7b49\u591a\u4e2a\u65b9\u9762\u66f4\u597d\u7684\u7ed3\u679c\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"\u751f\u7269\u5206\u5b50\u6a21\u62df\u7684\u6280\u672f\u521b\u65b0\">\u751f\u7269\u5206\u5b50\u6a21\u62df\u7684\u6280\u672f\u521b\u65b0<\/h2>\n\n\n\n<p>AI<sup>2<\/sup>BMD \u5728\u5982\u4e0b\u51e0\u4e2a\u65b9\u9762\u5c55\u793a\u4e86\u4e0e\u6b64\u524d\u86cb\u767d\u8d28\u5206\u5b50\u7ecf\u5178\u6a21\u62df\u4e0d\u540c\u7684\u521b\u65b0\u6027\u53d8\u5316\uff1a<\/p>\n\n\n\n<p><strong>\u91cf\u5b50\u7ea7\u7cbe\u5ea6\uff1a<\/strong>AI<sup>2<\/sup>BMD \u901a\u8fc7\u53ef\u6cdb\u5316\u201c\u673a\u5668\u5b66\u4e60\u529b\u573a\u201d\u2014\u2014\u4e00\u79cd\u901a\u8fc7\u673a\u5668\u5b66\u4e60\u6a21\u578b\u6784\u5efa\u7684\u539f\u5b50\u548c\u5206\u5b50\u4e4b\u95f4\u76f8\u4e92\u4f5c\u7528\u7684\u6a21\u578b\uff0c\u5b9e\u73b0\u4e86\u91cf\u5b50\u7ea7\u7cbe\u5ea6\u7684\u5168\u539f\u5b50\u86cb\u767d\u8d28\u52a8\u529b\u5b66\u6a21\u62df\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"966\" src=\"https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-3-1024x966.jpg\" alt=\"AI2BMD \u548c\u7ecf\u5178\u52a8\u529b\u5b66\u6a21\u62df\u5bf9\u4e0d\u540c\u86cb\u767d\u8d28\u80fd\u91cf\u8ba1\u7b97\u7684\u8bef\u5dee\u5bf9\u6bd4\" class=\"wp-image-1101819\" srcset=\"https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-3-1024x966.jpg 1024w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-3-300x283.jpg 300w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-3-768x725.jpg 768w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-3-191x180.jpg 191w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-3.jpg 1400w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><figcaption class=\"wp-element-caption\">\u56fe2\uff1aAI<sup>2<\/sup>BMD \u548c\u7ecf\u5178\u52a8\u529b\u5b66\u6a21\u62df\u5bf9\u4e0d\u540c\u86cb\u767d\u8d28\u80fd\u91cf\u8ba1\u7b97\u7684\u8bef\u5dee\u5bf9\u6bd4<\/figcaption><\/figure>\n\n\n\n<p><strong>\u6cdb\u5316\u6027\uff1a<\/strong>AI<sup>2<\/sup>BMD \u9996\u6b21\u89e3\u51b3\u4e86\u673a\u5668\u5b66\u4e60\u529b\u573a\u5728\u6a21\u62df\u86cb\u767d\u8d28\u52a8\u529b\u5b66\u65b9\u9762\u7684\u6cdb\u5316\u6311\u6218\uff0c\u5c55\u793a\u4e86\u5bf9\u5404\u79cd\u86cb\u767d\u8d28\u5168\u539f\u5b50\u6a21\u62df\u7684\u9c81\u68d2\u6027\u3002<\/p>\n\n\n\n<p><strong>\u5168\u539f\u5b50\u6a21\u62df\u7684\u517c\u5bb9\u6027\uff1a<\/strong>\u76f8\u6bd4\u4e8e\u7ed3\u5408\u91cf\u5b50\u6a21\u62df\u548c\u7ecf\u5178\u6a21\u62df\u7684\u6df7\u5408\u6a21\u62df\u6280\u672f\uff0cAI<sup>2<\/sup>BMD \u5c06\u91cf\u5b50\u7ea7\u7cbe\u5ea6\u7684\u8ba1\u7b97\u62d3\u5c55\u5230\u4e86\u6574\u4e2a\u86cb\u767d\u8d28\u5206\u5b50\u4e0a\uff0c\u4e14\u4e0d\u9700\u8981\u4efb\u4f55\u5173\u4e8e\u86cb\u767d\u8d28\u7684\u5148\u9a8c\u77e5\u8bc6\u3002\u8fd9\u6d88\u9664\u4e86\u86cb\u767d\u8d28\u7684\u91cf\u5b50\u6a21\u62df\u548c\u7ecf\u5178\u6a21\u62df\u8ba1\u7b97\u4e4b\u95f4\u6f5c\u5728\u7684\u4e0d\u517c\u5bb9\u6027\uff0c\u5e76\u5c06\u91cf\u5b50\u6a21\u62df\u533a\u57df\u7684\u8ba1\u7b97\u901f\u5ea6\u63d0\u9ad8\u4e86\u51e0\u4e2a\u6570\u91cf\u7ea7\uff0c\u4f7f\u5168\u539f\u5b50\u86cb\u767d\u8d28\u7684\u8fd1\u4ece\u5934\u8ba1\u7b97\u66f4\u63a5\u8fd1\u73b0\u5b9e\u3002\u56e0\u6b64\uff0cAI<sup>2<\/sup>BMD \u4e3a\u8bb8\u591a\u4e0b\u6e38\u5e94\u7528\u94fa\u5e73\u4e86\u9053\u8def\uff0c\u5e76\u4e3a\u8868\u5f81\u590d\u6742\u751f\u7269\u5206\u5b50\u52a8\u529b\u5b66\u63d0\u4f9b\u4e86\u65b0\u7684\u89c6\u89d2\u3002<\/p>\n\n\n\n<p><strong>\u9ad8\u6548\u6027\uff1a<\/strong>AI<sup>2<\/sup>BMD \u6bd4 DFT \u548c\u5176\u4ed6\u91cf\u5b50\u6a21\u62df\u7684\u901f\u5ea6\u5feb\u51e0\u4e2a\u6570\u91cf\u7ea7\u3002AI<sup>2<\/sup>BMD \u652f\u6301\u8d85\u8fc71\u4e07\u4e2a\u539f\u5b50\u7684\u86cb\u767d\u8d28\u7684\u91cf\u5b50\u7ea7\u7cbe\u5ea6\u8ba1\u7b97\uff0c\u4f7f\u5176\u6210\u4e3a\u4f17\u591a\u5b66\u79d1\u9886\u57df\u4e2d\u6700\u5feb\u7684 AI \u9a71\u52a8\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7a0b\u5e8f\u4e4b\u4e00\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"319\" src=\"https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-4-1024x319.jpg\" alt=\"AI2BMD \u4e0e DFT \u4ee5\u53ca\u5176\u4ed6 AI \u9a71\u52a8\u7684\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6\u901f\u5ea6\u7684\u6bd4\u8f83\" class=\"wp-image-1101822\" srcset=\"https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-4-1024x319.jpg 1024w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-4-300x93.jpg 300w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-4-768x239.jpg 768w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-4-240x75.jpg 240w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-4.jpg 1400w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><figcaption class=\"wp-element-caption\">\u56fe3\uff1aAI<sup>2<\/sup>BMD \u4e0e DFT \u4ee5\u53ca\u5176\u4ed6 AI \u9a71\u52a8\u7684\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6\u901f\u5ea6\u7684\u6bd4\u8f83<\/figcaption><\/figure>\n\n\n\n<p><strong>\u6784\u8c61\u63a2\u7d22\u7684\u591a\u5143\u6027\uff1a<\/strong>\u4e0d\u540c\u4e8e\u7ecf\u5178\u6a21\u62df\uff0cAI<sup>2<\/sup>BMD \u4e0d\u4f1a\u5bf9\u952e\u957f\u3001\u952e\u89d2\u3001\u4e8c\u9762\u89d2\u7b49\u65bd\u52a0\u4efb\u4f55\u7ea6\u675f\u3002\u5982\u56fe4\uff0c\u5728\u7528 AI<sup>2<\/sup>BMD \u548c\u7ecf\u5178\u6a21\u62df\u5206\u522b\u6a21\u62df\u86cb\u767d\u8d28\u6298\u53e0\u548c\u53bb\u6298\u53e0\u7684\u8fc7\u7a0b\u4e2d\uff0cAI<sup>2<\/sup>BMD \u63a2\u7d22\u4e86\u7ecf\u5178\u6a21\u62df\u65e0\u6cd5\u68c0\u6d4b\u5230\u7684\u66f4\u591a\u53ef\u80fd\u7684\u6784\u8c61\u7a7a\u95f4\u3002\u56e0\u6b64\uff0cAI<sup>2<\/sup>BMD \u4e3a\u7814\u7a76\u836f\u7269\u9776\u6807\u7ed3\u5408\u8fc7\u7a0b\u4e2d\u86cb\u767d\u8d28\u7684\u67d4\u6027\u8fd0\u52a8\u3001\u9176\u50ac\u5316\u3001\u53d8\u6784\u8c03\u8282\u3001\u5185\u5728\u65e0\u5e8f\u86cb\u767d\u7b49\u63d0\u4f9b\u4e86\u66f4\u591a\u7684\u673a\u4f1a\u548c\u53ef\u80fd\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"854\" src=\"https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-5-1024x854.jpg\" alt=\"AI2BMD \u4e0e\u7ecf\u5178\u6a21\u62df\u5728\u86cb\u767d Chignolin \u6298\u53e0\u8fc7\u7a0b\u7684\u6a21\u62df\u8868\u73b0\" class=\"wp-image-1101825\" srcset=\"https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-5-1024x854.jpg 1024w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-5-300x250.jpg 300w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-5-768x641.jpg 768w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-5-216x180.jpg 216w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-5.jpg 1400w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><figcaption class=\"wp-element-caption\">\u56fe4\uff1aAI<sup>2<\/sup>BMD \u4e0e\u7ecf\u5178\u6a21\u62df\u5728\u86cb\u767d Chignolin \u6298\u53e0\u8fc7\u7a0b\u7684\u6a21\u62df\u8868\u73b0<\/figcaption><\/figure>\n\n\n\n<p><strong>\u751f\u7269\u5b9e\u9a8c\u7684\u4e00\u81f4\u6027\uff1a<\/strong>\u4e0e\u7ecf\u5178\u6a21\u62df\u548c\u6df7\u5408\u6a21\u62df\u76f8\u6bd4\uff0cAI<sup>2<\/sup>BMD \u5728J-\u8026\u5408\u3001\u7113\u53d8\u3001\u70ed\u5bb9\u3001\u6298\u53e0\u81ea\u7531\u80fd\u3001\u7194\u5316\u6e29\u5ea6\u548c pKa \u7b49\u6307\u6807\u4e0a\u90fd\u5c55\u73b0\u51fa\u4e86\u4e0e\u751f\u7269\u5b66\u5b9e\u9a8c\u66f4\u9ad8\u7684\u4e00\u81f4\u6027\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"\u5e94\u7528\u4e0e\u5c55\u671b\">\u5e94\u7528\u4e0e\u5c55\u671b<\/h2>\n\n\n\n<p>\u5728\u751f\u7269\u5206\u5b50\u6a21\u62df\u4e2d\u5b9e\u73b0\u91cf\u5b50\u7ea7\u7cbe\u5ea6\u662f\u6781\u5177\u6311\u6218\u6027\u7684\uff0c\u4f46\u5b83\u5728\u63ed\u793a\u751f\u7269\u7cfb\u7edf\u7684\u5965\u79d8\u4ee5\u53ca\u8bbe\u8ba1\u65b0\u578b\u751f\u7269\u6750\u6599\u548c\u836f\u7269\u65b9\u9762\u5177\u6709\u5de8\u5927\u6f5c\u529b\u3002\u8fd9\u4e00\u7a81\u7834\u8bc1\u660e\u4e86 AI for Science \u7684\u8fdc\u89c1\uff0c\u5373\u5229\u7528\u4eba\u5de5\u667a\u80fd\u7684\u80fd\u529b\u9769\u65b0\u79d1\u5b66\u63a2\u7d22\u3002AI<sup>2<\/sup>BMD \u5b9e\u73b0\u4e86\u673a\u5668\u5b66\u4e60\u529b\u573a\u5728\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u5e94\u7528\u4e2d\u51c6\u786e\u6027\u3001\u7a33\u5b9a\u6027\u548c\u6cdb\u5316\u6027\u7b49\u65b9\u9762\u7684\u5e73\u8861\uff0c\u5728\u63d0\u5347\u80fd\u91cf\u548c\u539f\u5b50\u53d7\u529b\u8ba1\u7b97\u7cbe\u5ea6\u7684\u540c\u65f6\uff0cAI<sup>2<\/sup>BMD \u4e5f\u5e26\u6765\u5bf9\u86cb\u767d\u8d28\u5404\u7c7b\u6027\u8d28\u66f4\u4e3a\u51c6\u786e\u7684\u8ba1\u7b97\u548c\u4f30\u8ba1\u3002<\/p>\n\n\n\n<p>AI<sup>2<\/sup>BMD \u4e00\u4e2a\u5173\u952e\u7684\u5e94\u7528\u573a\u666f\u662f\u836f\u7269\u53d1\u73b0\u4e2d\u9ad8\u7cbe\u5ea6\u7684\u9776\u70b9\u86cb\u767d\u548c\u836f\u7269\u5206\u5b50\u4e4b\u95f4\u7684\u7ed3\u5408\u80fd\u8ba1\u7b97\u3002<a href=\"https:\/\/www.microsoft.com\/en-us\/research\/articles\/ai-drug-rd-algorithm-competition\/\" target=\"_blank\" rel=\"noreferrer noopener\">\u57282023\u5e74\u9996\u5c4a\u5168\u7403\u4eba\u5de5\u667a\u80fd\u836f\u7269\u5f00\u53d1\u7ade\u8d5b\u4e2d\uff0cAI<sup>2<\/sup>BMD \u548c\u5176 AI \u529b\u573a ViSNet \u51c6\u786e\u8bc6\u522b\u51fa\u4e86\u4e0e\u65b0\u51a0\u75c5\u6bd2\u591a\u4e2a\u9776\u70b9\u76f8\u7ed3\u5408\u7684\u6f5c\u5728\u836f\u7269\u5206\u5b50\uff0c\u5728\u6240\u6709\u4efb\u52a1\u4e2d\u90fd\u53d6\u5f97\u4e86\u6700\u4f73\u9884\u6d4b\uff0c\u8d62\u5f97\u4e86\u51a0\u519b<\/a>\u3002<\/p>\n\n\n\n<p>2022\u5e74\uff0c<a href=\"https:\/\/www.microsoft.com\/en-us\/research\/articles\/ghddi-msr-ai4s\/\" target=\"_blank\" rel=\"noreferrer noopener\">\u5fae\u8f6f\u7814\u7a76\u9662\u8fd8\u4e0e\u5168\u7403\u5065\u5eb7\u836f\u7269\u7814\u53d1\u4e2d\u5fc3\uff08 Global Health Drug Discovery Institute, \u7b80\u79f0 GHDDI\uff09\u5c55\u5f00\u5408\u4f5c<\/a>\uff0c\u5c06\u4eba\u5de5\u667a\u80fd\u6280\u672f\u5e94\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1\u3002GHDDI \u662f\u76d6\u8328\u57fa\u91d1\u4f1a\u3001\u5317\u4eac\u5e02\u653f\u5e9c\u548c\u6e05\u534e\u5927\u5b66\u8054\u5408\u6210\u7acb\u7684\u975e\u8425\u5229\u673a\u6784\uff0c\u65e8\u5728\u7814\u53d1\u7528\u4e8e\u6cbb\u7597\u5bf9\u4e2d\u4f4e\u6536\u5165\u56fd\u5bb6\uff08LMIC\uff09\u9020\u6210\u4e25\u91cd\u5f71\u54cd\u7684\u7ed3\u6838\u75c5\u548c\u759f\u75be\u7b49\u75be\u75c5\u7684\u836f\u7269\u3002\u5fae\u8f6f\u7814\u7a76\u9662\u6b63\u5728\u4e0e GHDDI \u5bc6\u5207\u5408\u4f5c\uff0c\u5e0c\u671b\u901a\u8fc7 AI<sup>2<\/sup>BMD \u548c\u5176\u4ed6\u4eba\u5de5\u667a\u80fd\u6280\u672f\u52a0\u901f\u836f\u7269\u53d1\u73b0\u8fc7\u7a0b\u3002<\/p>\n\n\n\n<p>AI<sup>2<\/sup>BMD \u4e0d\u4ec5\u63a8\u8fdb\u4e86\u5bf9\u79d1\u5b66\u95ee\u9898\u7684\u7814\u7a76\uff0c\u8fd8\u4fc3\u8fdb\u4e86\u836f\u7269\u53d1\u73b0\u3001\u86cb\u767d\u8d28\u8bbe\u8ba1\u548c\u9176\u5de5\u7a0b\u7b49\u9886\u57df\u7684\u65b0\u7684\u751f\u7269\u533b\u5b66\u7814\u7a76\u3002\u5229\u7528 AI<sup>2<\/sup>BMD \u51c6\u786e\u3001\u9ad8\u6548\u5730\u8868\u5f81\u86cb\u767d\u8d28\u7684\u52a8\u6001\u7279\u6027\u6b63\u5728\u63a8\u52a8\u79d1\u5b66\u6280\u672f\u521b\u65b0\u53d1\u5c55\uff0c\u6fc0\u53d1\u79d1\u5b66\u754c\u5bf9\u751f\u7269\u673a\u7406\u63a2\u7d22\u7684\u5e7f\u6cdb\u5174\u8da3\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"724\" src=\"https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-6-1024x724.jpg\" alt=\"AI2BMD \u7814\u7a76\u56e2\u961f\u4e3b\u8981\u6210\u5458\" class=\"wp-image-1101831\" srcset=\"https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-6-1024x724.jpg 1024w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-6-300x212.jpg 300w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-6-768x543.jpg 768w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-6-1536x1086.jpg 1536w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-6-2048x1448.jpg 2048w, https:\/\/www.microsoft.com\/en-us\/research\/wp-content\/uploads\/2024\/11\/ai2bmd-nature-6-240x170.jpg 240w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><figcaption class=\"wp-element-caption\">AI<sup>2<\/sup>BMD \u7814\u7a76\u56e2\u961f\u4e3b\u8981\u6210\u5458<\/figcaption><\/figure>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u7f16\u8005\u6309\uff1a\u968f\u7740\u4eba\u5de5\u667a\u80fd\u5728\u86cb\u767d\u8d28\u7814\u7a76\u4e2d\u7684\u91cd\u8981\u6027\u65e5\u76ca\u63d0\u5347\uff0c\u9884\u6d4b\u9759\u6001\u7684\u86cb\u767d\u8d28\u6676\u4f53\u7ed3\u6784\u5df2\u4e0d\u518d\u662f\u96be\u9898\u3002\u7136\u800c\uff0c\u5982\u4f55\u5728\u539f\u5b50\u7ea7\u522b\u7cbe\u786e\u523b\u753b\u86cb\u767d\u8d28\u52a8\u6001\u53d8\u5316\u4ecd\u662f\u4e00\u9879\u4e9f\u9700\u89e3\u51b3\u7684\u6311\u6218\u3002\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u738b\u7ae5\u7814\u7a76\u5458\u53ca\u5176\u56e2\u961f\uff0c\u5386\u65f6\u56db\u5e74\u7814\u7a76\u63a8\u51fa\u7684\u57fa\u4e8e AI \u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7cfb\u7edf AI2BMD\uff0c\u5bf9\u86cb\u767d\u8d28\u7b49\u751f\u7269\u5927\u5206\u5b50\u8fdb\u884c\u91cf\u5b50\u7ea7\u7cbe\u5ea6\u7684\u5168\u539f\u5b50\u6a21\u62df\uff0c\u5b9e\u73b0\u4e86\u6bd4\u7ecf\u5178\u6a21\u62df\u66f4\u9ad8\u7684\u7cbe\u5ea6\uff0c\u548c\u6bd4\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u66f4\u5feb\u7684\u901f\u5ea6\uff0c\u4e3a\u5305\u62ec\u751f\u7269\u5206\u5b50\u5efa\u6a21\u7b49\u5728\u5185\u7684\u751f\u7269\u7814\u7a76\u63d0\u4f9b\u4e86\u65b0\u7684\u53ef\u80fd\u6027\u3002 \u201c\u6240\u6709\u751f\u7269\u4f53\u7684\u884c\u4e3a\u90fd\u53ef\u4ee5\u901a\u8fc7\u539f\u5b50\u7684\u98a4\u52a8\u548c\u6446\u52a8\u6765\u7406\u89e3\u3002\u201d\u6b63\u5982\u8bfa\u8d1d\u5c14\u7269\u7406\u5b66\u5956\u5f97\u4e3b Richard Feynman \u7684\u540d\u8a00\u6240\u8bf4\uff0c\u751f\u7269\u4e16\u754c\u7684\u672c\u8d28\u662f\u539f\u5b50\u6c38\u4e0d\u505c\u6b47\u7684\u8fd0\u52a8\u8fc7\u7a0b\u3002\u63a2\u7d22\u751f\u7269\u5206\u5b50\u7684\u8fd0\u52a8\u8fc7\u7a0b\u4ee5\u53ca\u5206\u5b50\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u5bf9\u4e8e\u7834\u8bd1\u751f\u547d\u6d3b\u52a8\u80cc\u540e\u7684\u673a\u7406\u4ee5\u53ca\u8bbe\u8ba1\u548c\u53d1\u73b0\u65b0\u7684\u836f\u7269\u3001\u75ab\u82d7\u4ee5\u53ca\u751f\u7269\u6750\u6599\u90fd\u81f3\u5173\u91cd\u8981\u3002 \u8fd1\u5e74\u6765\uff0c\u968f\u7740\u6df1\u5ea6\u5b66\u4e60\u6280\u672f\u7684\u53d1\u5c55\u548c GPU \u7b97\u529b\u7684\u98de\u901f\u63d0\u5347\uff0c\u4eba\u5de5\u667a\u80fd\u5728\u86cb\u767d\u8d28\u7814\u7a76\u9886\u57df\u626e\u6f14\u7740\u8d8a\u6765\u8d8a\u91cd\u8981\u7684\u89d2\u8272\u30022024\u5e74\u7684\u8bfa\u8d1d\u5c14\u5316\u5b66\u5956\u5c31\u6388\u4e88\u4e86\u86cb\u767d\u8d28\u7ed3\u6784\u9884\u6d4b\u548c\u86cb\u767d\u8d28\u8bbe\u8ba1\u7684\u7814\u7a76\u3002\u5c3d\u7ba1\u901a\u8fc7\u8ba1\u7b97\u624b\u6bb5\u9884\u6d4b\u9759\u6001\u7684\u86cb\u767d\u8d28\u6676\u4f53\u7ed3\u6784\u5df2\u7ecf\u63a5\u8fd1\u6216\u8fbe\u5230\u751f\u7269\u5b66\u5b9e\u9a8c\u89e3\u6790\u7684\u7cbe\u5ea6\uff0c\u4f46\u5982\u4f55\u5229\u7528 AI \u5728\u539f\u5b50\u7ea7\u522b\u7cbe\u786e\u5730\u523b\u753b\u86cb\u767d\u8d28\u52a8\u6001\u53d8\u5316\u7684\u884c\u4e3a\u662f\u4e00\u9879\u4ecd\u9700\u89e3\u51b3\u4e14\u66f4\u4e3a\u56f0\u96be\u7684\u6311\u6218\u3002 \u65e5\u524d\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\uff08Microsoft Research AI for Science\uff09\u738b\u7ae5\u7814\u7a76\u5458\u53ca\u5176\u56e2\u961f\uff0c\u5386\u65f6\u56db\u5e74\u5728\u4eba\u5de5\u667a\u80fd\u9a71\u52a8\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7814\u7a76\u4e2d\u53d6\u5f97\u4e86\u91cd\u8981\u8fdb\u5c55\uff0c\u5176\u6210\u679c\u5df2\u901a\u8fc7\u957f\u6587\uff08Article\uff09\u7684\u5f62\u5f0f\u5728\u4e16\u754c\u9876\u7ea7\u79d1\u5b66\u6742\u5fd7\u300a\u81ea\u7136\u300b\uff08\u300aNature\u300b\uff09\u6b63\u520a\u5728\u7ebf\u53d1\u8868\u3002 \u957f\u6587\u94fe\u63a5\uff1ahttps:\/\/www.nature.com\/articles\/s41586-024-08127-z (opens in new tab) GitHub \u94fe\u63a5\uff1ahttps:\/\/github.com\/microsoft\/AI2BMD (opens in new tab) \u5206\u5b50\u52a8\u529b\u5b66\uff08Molecular Dynamics\uff0c\u7b80\u79f0 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