{"id":1060911,"date":"2024-05-16T01:31:00","date_gmt":"2024-05-16T08:31:00","guid":{"rendered":"https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/?post_type=msr-blog-post&#038;p=1060911"},"modified":"2024-09-25T04:18:31","modified_gmt":"2024-09-25T11:18:31","slug":"tie-yan-liu-ai-for-science","status":"publish","type":"msr-blog-post","link":"https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/articles\/tie-yan-liu-ai-for-science\/","title":{"rendered":"AI for Science\uff0c\u61a7\u61ac\u4e00\u4e2a\u4eba\u4eba\u90fd\u53ef\u53c2\u4e0e\u79d1\u5b66\u53d1\u73b0\u7684\u672a\u6765"},"content":{"rendered":"\n<p><em>\u4f5c\u8005\uff1a\u5218\u94c1\u5ca9<\/em><\/p>\n\n\n\n<p>\u7f16\u8005\u6309\uff1a\u6b63\u5904\u4e8e\u8d77\u6b65\u9636\u6bb5\u7684 AI for Science \u88ab\u8ba4\u4e3a\u662f\u79d1\u5b66\u53d1\u73b0\u7684\u7b2c\u4e94\u8303\u5f0f\u3002\u5c3d\u7ba1\u76ee\u524d\u5bf9\u4e8e AI for Science 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Jim Gray \u5728\u300a\u79d1\u5b66\u53d1\u73b0\u7684\u56db\u4e2a\u8303\u5f0f\u300b\u4e00\u4e66\u4e2d\u5c06\u79d1\u5b66\u53d1\u73b0\u7684\u5386\u7a0b\u5206\u4e3a\u56db\u4e2a\u9636\u6bb5\uff1a\u5343\u5e74\u524d\u7684\u7ecf\u9a8c\u79d1\u5b66\u3001\u767e\u5e74\u524d\u7684\u7406\u8bba\u79d1\u5b66\u3001\u51e0\u5341\u5e74\u524d\u7684\u8ba1\u7b97\u79d1\u5b66\uff0c\u4ee5\u53ca\u5341\u51e0\u5e74\u524d\u7684\u6570\u636e\u79d1\u5b66\u3002\u800c AI for Science \u7684\u51fa\u73b0\u5c06\u4f1a\u6210\u4e3a\u524d\u56db\u79cd\u8303\u5f0f\u7684\u6709\u673a\u7ed3\u5408\u548c\u5347\u534e\uff0c\u6211\u4eec\u79f0\u4e4b\u4e3a\u79d1\u5b66\u53d1\u73b0\u7684\u201c\u7b2c\u4e94\u8303\u5f0f\u201d\uff0c\u5e76\u4e0d\u541d\u5bc4\u4e88\u5176\u66f4\u5927\u7684\u671f\u671b\u3002<\/p>\n\n\n\n<p>2022\u5e74\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u6210\u7acb\u4e86\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\uff08Microsoft Research AI for 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for Science \u5e94\u5f53\u9075\u5faa\u7c7b\u4f3c GPT \u7b49\u5927\u6a21\u578b\u7684\u8bbe\u8ba1\u601d\u8def\uff0c\u7528\u4e00\u79cd\u901a\u7528\u6280\u672f\u6765\u89e3\u51b3\u5e7f\u6cdb\u7684\u79d1\u5b66\u95ee\u9898\u3002\u5728\u8fc7\u53bb\u7684\u79d1\u5b66\u7814\u7a76\u4e2d\uff0c\u4eba\u4eec\u901a\u5e38\u8ba4\u4e3a\u9694\u884c\u5982\u9694\u5c71\uff0c\u4e0d\u540c\u9886\u57df\u7684\u79d1\u5b66\u95ee\u9898\u9700\u8981\u7528\u72ec\u7acb\u7684\u65b9\u6cd5\u6765\u6c42\u89e3\u3002\u4f46\u662f\uff0c\u6211\u4eec\u7684\u5ba2\u89c2\u4e16\u754c\u5b9e\u9645\u4e0a\u662f\u7531\u4e00\u4e9b\u201c\u7b80\u5355\u901a\u7528\u201d\u7684\u5e95\u5c42\u89c4\u5f8b\u6240\u652f\u914d\u7684\u3002\u6bd4\u5982\uff0c\u65e0\u8bba\u662f\u4e0d\u89c4\u5219\u7684\u65e0\u673a\u5c0f\u5206\u5b50\u3001\u5468\u671f\u6027\u7684\u6676\u4f53\u6750\u6599\u3001\u8fd8\u662f\u86cb\u767d\u8d28\u3001DNA \u7b49\u751f\u7269\u5927\u5206\u5b50\uff0c\u5176\u80cc\u540e\u90fd\u88ab\u859b\u5b9a\u8c14\u65b9\u7a0b\u6240\u652f\u914d\u7740\u3002\u8fd9\u79cd\u79d1\u5b66\u89c4\u5f8b\u7684\u5171\u901a\u6027\u4e3a\u6211\u4eec\u6574\u5408\u6240\u6709\u79d1\u5b66\u9886\u57df\u3001\u4efb\u52a1\u3001\u548c\u6a21\u6001\uff0c\u6784\u5efa\u7edf\u4e00\u7684\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u5960\u5b9a\u4e86\u57fa\u7840\u3002\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u53ef\u4ee5\u5e2e\u52a9\u6211\u4eec\u627e\u5230\u590d\u6742\u73b0\u8c61\u80cc\u540e\u7684\u89c4\u5f8b\u548c\u5185\u5728\u8054\u7cfb\uff0c\u5728\u4e0d\u540c\u5b66\u79d1\u77e5\u8bc6\u7684\u78b0\u649e\u4e2d\u4ea7\u751f\u201c1+1>2\u201d\u7684\u6548\u679c\uff0c\u4ece\u65b9\u6cd5\u8bba\u5c42\u9762\u5f71\u54cd\u79d1\u5b66\u53d1\u73b0\u3002\u6b64\u5916\uff0c\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u8fd8\u8981\u4ece\u5404\u79cd\u79d1\u5b66\u6587\u732e\u4e2d\u5b66\u4e60\u4eba\u7c7b\u5386\u53f2\u4e0a\u79ef\u7d2f\u7684\u79d1\u5b66\u77e5\u8bc6\u53ca\u5176\u63a8\u7406\u80fd\u529b\uff0c\u5e76\u5728\u6b64\u57fa\u7840\u4e0a\u5b9e\u73b0\u4eba\u7c7b\u8bed\u8a00\u548c\u79d1\u5b66\u8bed\u8a00\u7684\u8854\u63a5\uff0c\u4f7f\u666e\u901a\u4eba\u4e5f\u80fd\u901a\u8fc7\u8bed\u8a00\u4e0e\u57fa\u5ea7\u6a21\u578b\u4ea4\u4e92\uff0c\u4ece\u800c\u964d\u4f4e\u79d1\u5b66\u53d1\u73b0\u7684\u4e13\u4e1a\u95e8\u69db\uff0c\u8ba9\u4eba\u4eba\u90fd\u80fd\u6210\u4e3a\u201c\u7231\u56e0\u65af\u5766\u201d\uff0c\u63a8\u52a8\u79d1\u5b66\u53d1\u73b0\u7684\u201c\u5e73\u6743\u201d\u3002<\/p>\n\n\n\n<p>\u5b9e\u73b0\u79d1\u5b66\u7814\u7a76\u7684\u95ed\u73af\uff1a\u79d1\u5b66\u53d1\u73b0\u662f\u4e00\u4e2a\u5927\u80c6\u5047\u8bf4\u3001\u5c0f\u5fc3\u6c42\u8bc1\u7684\u8fc7\u7a0b\uff0c\u540e\u8005\u901a\u5e38\u4f9d\u8d56\u4e8e\u5b9e\u9a8c\u5ba4\u5de5\u4f5c\u3002\u4e3a\u4e86\u5b9e\u73b0\u79d1\u5b66\u53d1\u73b0\u7684\u5168\u94fe\u6761\uff0cAI for Science \u5fc5\u987b\u4e0e\u771f\u5b9e\u4e16\u754c\u5f62\u6210\u95ed\u73af\uff0c\u4e0d\u80fd\u4ec5\u4ec5\u5c40\u9650\u4e8e\u6570\u5b57\u4e16\u754c\u3002\u8fd1\u5e74\u6765\uff0c\u5b9e\u9a8c\u5ba4\u81ea\u52a8\u5316\u5df2\u6210\u4e3a\u79d1\u5b66\u63a2\u7d22\u7684\u65b0\u8d8b\u52bf\uff0c\u4eba\u5de5\u667a\u80fd\u662f\u8fd9\u4e9b\u81ea\u52a8\u5316\u5b9e\u9a8c\u5ba4\u7684\u5927\u8111\uff0c\u6307\u5bfc\u673a\u68b0\u81c2\u7cbe\u786e\u6267\u884c\u64cd\u4f5c\uff0c\u81ea\u52a8\u5408\u6210\u3001\u81ea\u52a8\u5b9e\u9a8c\uff0c\u4ece\u800c\u5b9e\u73b0\u4ece\u7406\u8bba\u5230\u5b9e\u9a8c\u9a8c\u8bc1\u7684\u5b8c\u6574\u95ed\u73af\u3002\u8bd5\u60f3\u4e00\u4e0b\uff0c\u4e00\u65e6\u6211\u4eec\u53ef\u4ee5\u5229\u7528\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u63d0\u51fa\u65b0\u7684\u79d1\u5b66\u5047\u8bf4\u3001\u8fdb\u884c\u8ba1\u7b97\u4eff\u771f\u3001\u518d\u901a\u8fc7\u81ea\u52a8\u5316\u5b9e\u9a8c\u5ba4\u6765\u9a8c\u8bc1\uff0c\u5e76\u5c06\u7ed3\u679c\u53cd\u9988\u7ed9\u57fa\u5ea7\u6a21\u578b\u4fee\u6b63\u5047\u8bf4\u3001\u53cd\u590d\u8fed\u4ee3\u2014\u2014\u4ee5\u4e0a\u8fc7\u7a0b\u80fd\u591f7\u00d724\u5c0f\u65f6\u5168\u5929\u5019\u8fd0\u884c\uff0c\u4eba\u7c7b\u7684\u79d1\u5b66\u53d1\u73b0\u80fd\u529b\u5c06\u53d1\u751f\u6839\u672c\u6027\u7684\u6539\u53d8\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"ai-for-science\u7684\u57fa\u5ea7\u6a21\u578b\u8981\u8bfb\u61c2\u5927\u81ea\u7136\u7684\u8bed\u8a00\">AI for Science\u7684\u57fa\u5ea7\u6a21\u578b\u8981\u8bfb\u61c2\u5927\u81ea\u7136\u7684\u8bed\u8a00<\/h2>\n\n\n\n<p>\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u81ea\u6210\u7acb\u4e4b\u521d\uff0c\u5c31\u5c06\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u4f5c\u4e3a\u4e3b\u8981\u7684\u7814\u7a76\u9879\u76ee\uff0c\u5e76\u4e14\u660e\u786e\u4e86\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u7684\u53d1\u5c55\u65b9\u5411\u2014\u2014\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u5fc5\u987b\u8981\u7a81\u7834\u4eba\u7c7b\u8bed\u8a00\u7684\u5c40\u9650\uff0c\u8981\u80fd\u591f\u5b66\u4e60\u548c\u7406\u89e3\u79d1\u5b66\u6982\u5ff5\u3001\u79d1\u5b66\u5b9e\u4f53\u3001\u79d1\u5b66\u89c4\u5f8b\uff0c\u638c\u63e1\u652f\u914d\u4e07\u4e8b\u4e07\u7269\u7684\u5927\u81ea\u7136\u7684\u8bed\u8a00\u3002<\/p>\n\n\n\n<p>\u76ee\u524d\uff0c\u5e02\u9762\u4e0a\u7684\u79d1\u5b66\u5927\u6a21\u578b\u53ef\u4ee5\u5206\u4e3a\u4e24\u4e2a\u7c7b\u522b\uff0c\u4e00\u7c7b\u662f\u9488\u5bf9\u7279\u5b9a\u7684\u5782\u76f4\u5b50\u9886\u57df\uff0c\u5982\u86cb\u767d\u8d28\u3001DNA\u3001\u5355\u7ec6\u80de\u7b49\uff0c\u8bbe\u8ba1\u548c\u8bad\u7ec3\u76f8\u5e94\u7684\u5927\u6a21\u578b\uff1b\u53e6\u4e00\u7c7b\u662f\u5c06 GPT \u7b49\u5927\u8bed\u8a00\u6a21\u578b\u8fdb\u884c\u6539\u9020\u6216\u8005\u9002\u914d\u5230\u79d1\u5b66\u9886\u57df\u3002\u524d\u8005\u53ea\u89c1\u6811\u6728\uff0c\u4e0d\u89c1\u68ee\u6797\uff0c\u805a\u7126\u5728\u4e00\u4e2a\u5c0f\u7684\u5782\u76f4\u9886\u57df\uff0c\u65e0\u6cd5\u5b66\u5230\u666e\u904d\u7684\u79d1\u5b66\u89c4\u5f8b\uff0c\u79bb\u638c\u63e1\u5927\u81ea\u7136\u7684\u8bed\u8a00\u76f8\u53bb\u751a\u8fdc\uff1b\u540e\u8005\u5219\u5bf9\u4eba\u7c7b\u8bed\u8a00\u8fc7\u5ea6\u4f9d\u8d56\uff0c\u4f5c\u4e3a\u4e00\u79cd\u57fa\u4e8e\u7edf\u8ba1\u7684\u3001\u7ebf\u6027\u3001\u7b26\u53f7\u5316\u7684\u8868\u8fbe\u65b9\u5f0f\uff0c\u4eba\u7c7b\u8bed\u8a00\u96be\u4ee5\u5b8c\u6574\u5730\u63cf\u8ff0\u81ea\u7136\u754c\u7684\u591a\u6837\u6027\u548c\u590d\u6742\u6027\u3002<\/p>\n\n\n\n<p>\u5927\u81ea\u7136\u8bed\u8a00\u662f\u4e00\u79cd\u9ad8\u7ef4\u5ea6\u3001\u591a\u6a21\u6001\u3001\u79d1\u5b66\u4e25\u8c28\u7684\u8868\u8fbe\u3002\u9996\u5148\uff0c\u81ea\u7136\u754c\u4e2d\u7684\u7269\u8d28\u4e16\u754c\u662f\u9ad8\u7ef4\u5ea6\u3001\u591a\u5c3a\u5ea6\u7684\uff0c\u4e0d\u540c\u7ef4\u5ea6\u548c\u5c3a\u5ea6\u4e4b\u95f4\u53d7\u5230\u6df1\u5c42\u79d1\u5b66\u89c4\u5f8b\u7684\u76f8\u4e92\u5236\u7ea6\uff0c\u8fd9\u4e9b\u89c4\u5f8b\u65e0\u6cd5\u7b80\u5355\u5730\u7528\u4eba\u7c7b\u8bed\u8a00\u7684\u5b57\u7b26\u5e8f\u5217\u52a0\u4ee5\u8868\u8fbe\u3002\u5176\u6b21\uff0c\u81ea\u7136\u754c\u91cc\u5b58\u5728\u5404\u79cd\u4e0d\u540c\u7684\u6a21\u6001\uff0c\u6bd4\u5982\u590d\u6742\u7684\u58f0\u5149\u7535\u73b0\u8c61\u3001\u6ce2\u7c92\u4e8c\u8c61\u6027\u3001\u65f6\u7a7a\u7684\u76f8\u4e92\u8f6c\u5316\u7b49\u7b49\uff0c\u8574\u542b\u7740\u7528\u4eba\u7c7b\u8bed\u8a00\u65e0\u6cd5\u5145\u5206\u63cf\u8ff0\u7684\u6df1\u523b\u5965\u79d8\u3002\u518d\u6709\uff0c\u4eba\u7c7b\u8bed\u8a00\u4f1a\u53d7\u5230\u4e2a\u4f53\u8ba4\u77e5\u548c\u793e\u4f1a\u6587\u5316\u7b49\u56e0\u7d20\u7684\u5f71\u54cd\uff0c\u5b58\u5728\u504f\u501a\u548c\u8bef\u5dee\u3002\u800c\u79d1\u5b66\u63a2\u7d22\u8ffd\u6c42\u7684\u662f\u4e25\u8c28\u53ca\u666e\u9002\u6027\uff0c\u5927\u81ea\u7136\u7684\u8bed\u8a00\u662f\u5ba2\u89c2\u5b58\u5728\u4e14\u4e0d\u53d7\u4eba\u4e3a\u56e0\u7d20\u5f71\u54cd\u7684\u3002\u6211\u4eec\u53ea\u6709\u6784\u5efa\u80fd\u591f\u5904\u7406\u9ad8\u7ef4\u3001\u591a\u6a21\u6001\u6570\u636e\u7684\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\uff0c\u5e76\u5c06\u79d1\u5b66\u89c4\u5f8b\u5de7\u5999\u5730\u878d\u5165\u6a21\u578b\u7684\u6784\u5efa\u548c\u8bad\u7ec3\u8fc7\u7a0b\u4e2d\uff0c\u624d\u80fd\u5916\u63a8\u5230\u6a21\u578b\u672a\u66fe\u89c1\u8fc7\u7684\u5ba2\u89c2\u4e16\u754c\uff0c\u624d\u80fd\u771f\u6b63\u5b66\u4e60\u548c\u638c\u63e1\u5927\u81ea\u7136\u7684\u8bed\u8a00\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"\u805a\u7126\u5fae\u89c2\u4e16\u754c\u7684\u6df1\u5165\u63a2\u7d22\u4e0e\u5e94\u7528\">\u805a\u7126\u5fae\u89c2\u4e16\u754c\u7684\u6df1\u5165\u63a2\u7d22\u4e0e\u5e94\u7528<\/h2>\n\n\n\n<p>\u9762\u5411\u5fae\u89c2\u4e16\u754c\u548c\u5b8f\u89c2\u4e16\u754c\u7684\u7814\u7a76\u662f AI for Science \u7684\u4e24\u4e2a\u91cd\u8981\u65b9\u5411\u3002\u7531\u4e8e\u5fae\u89c2\u4e16\u754c\u7684\u79d1\u5b66\u89c4\u5f8b\u5df2\u7ecf\u88ab\u4eba\u7c7b\u5145\u5206\u638c\u63e1\uff0c\u7406\u8bba\u5b8c\u5907\uff0c\u4e5f\u6709\u5f88\u591a\u76f4\u63a5\u6216\u95f4\u63a5\u7684\u5b9e\u9a8c\u624b\u6bb5\uff0c\u56e0\u6b64 AI for Science \u5728\u5fae\u89c2\u9886\u57df\u5927\u5c55\u8eab\u624b\u5177\u6709\u5145\u5206\u7684\u7406\u8bba\u548c\u5b9e\u8df5\u57fa\u7840\u3002\u9488\u5bf9\u5b8f\u89c2\u4e16\u754c\uff0c\u867d\u7136\u4eba\u7c7b\u8fd8\u6ca1\u6709\u5b8c\u5168\u638c\u63e1\u5176\u80cc\u540e\u7684\u7269\u7406\u89c4\u5f8b\uff0c\u4f46\u4e5f\u5df2\u7ecf\u79ef\u7d2f\u4e86\u5927\u91cf\u6570\u636e\uff0cAI for Science \u53ef\u4ee5\u5229\u7528\u8fd9\u4e9b\u6570\u636e\uff0c\u8fdb\u884c\u89c4\u5f8b\u6316\u6398\u548c\u9884\u6d4b\uff0c\u5982\u5929\u6c14\u9884\u62a5\u548c\u6c14\u5019\u53d8\u5316\u7814\u7a76\u7b49\u3002<\/p>\n\n\n\n<p>\u76ee\u524d\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u7684 AI for Science \u7814\u7a76\u66f4\u4e13\u6ce8\u4e8e\u5fae\u89c2\u4e16\u754c\uff0c\u5e76\u5c06\u76f8\u5173\u7684\u7814\u7a76\u9879\u76ee\u5206\u6210\u4e86\u4e09\u4e2a\u5c42\u6b21\uff1a\u57fa\u7840\u5c42\u662f\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\uff1b\u4e2d\u95f4\u5c42\u662f\u79d1\u5b66\u4eff\u771f\u5de5\u5177\uff08\u5982\u7535\u5b50\u7ed3\u6784\u9884\u6d4b\u3001\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7b49\uff09\uff1b\u5e94\u7528\u5c42\u662f\u89e3\u51b3\u5404\u9886\u57df\u7684\u91cd\u5927\u79d1\u5b66\u95ee\u9898\uff08\u5982\u6750\u6599\u8bbe\u8ba1\u548c\u836f\u7269\u5f00\u53d1\u7b49\uff09\u3002<\/p>\n\n\n\n<p>\u5728\u57fa\u7840\u5c42\uff0c\u6211\u4eec\u81f4\u529b\u4e8e\u8bbe\u8ba1\u548c\u8bad\u7ec3\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u3002\u7ecf\u8fc7\u8fd1\u4e24\u5e74\u7684\u6df1\u5165\u7814\u7a76\uff0c\u6211\u4eec\u5df2\u7ecf\u53d6\u5f97\u4e86\u4e00\u4e9b\u7a81\u7834\u6027\u8fdb\u5c55\uff0c\u5f00\u53d1\u51fa\u4e86\u57fa\u5ea7\u6a21\u578b\u7684\u4e00\u4e9b\u91cd\u8981\u5b50\u6a21\u5757\uff0c\u5728\u5206\u5b50\u79d1\u5b66\u7684\u5173\u952e\u9886\u57df\u5c55\u793a\u51fa\u4ee4\u4eba\u632f\u594b\u7684\u80fd\u529b\u3002\u4f8b\u5982\uff0c\u6211\u4eec\u5728 NeurIPS \u4e0a\u53d1\u8868\u7684 Graphormer \u6a21\u578b\uff0c\u662f\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u7684\u7ed3\u6784\u7f16\u7801\u5668\uff0c\u5b83\u5bf9\u5206\u5b50\u7ed3\u6784\u7684\u7406\u89e3\u6709\u975e\u5e38\u72ec\u5230\u7684\u80fd\u529b\uff0c\u5728\u7b2c\u4e00\u5c4a OGB-LSC \u5206\u5b50\u5efa\u6a21\u6bd4\u8d5b\u548c OC20 \u50ac\u5316\u5242\u8bbe\u8ba1\u5f00\u653e\u6311\u6218\u8d5b\u4e2d\u90fd\u529b\u538b\u7fa4\u96c4\uff0c\u83b7\u5f97\u51a0\u519b\uff1b\u6211\u4eec\u5f00\u53d1\u7684 BioGPT \u6a21\u578b\uff0c\u4f5c\u4e3a\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u7684\u5e8f\u5217\u89e3\u7801\u5668\u7684\u4e00\u90e8\u5206\uff0c\u662f\u7b2c\u4e00\u4e2a\u5728 Pubmed QA \u4efb\u52a1\u4e0a\u8d85\u8fc7\u4eba\u7c7b\u4e13\u5bb6\u6c34\u5e73\u7684 AI \u6a21\u578b\uff1b\u800c\u6211\u4eec\u521a\u521a\u5728\u300a\u81ea\u7136-\u673a\u5668\u667a\u80fd\u300b\uff08Nature Machine Intelligence\uff09\u6742\u5fd7\u4e0a\u53d1\u8868\u7684\u7528\u4e8e\u5206\u5b50\u7ed3\u6784\u5e73\u8861\u5206\u5e03\u9884\u6d4b\u7684\u6df1\u5ea6\u5b66\u4e60\u6846\u67b6&nbsp;Distributional Graphormer\uff0c\u5219\u662f\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u7684\u7ed3\u6784\u89e3\u7801\u5668\uff0c\u5b83\u80fd\u591f\u5bf9\u5206\u5b50\u7684\u52a8\u6001\u7edf\u8ba1\u7279\u6027\u8fdb\u884c\u7aef\u5230\u7aef\u7684\u5efa\u6a21\uff0c\u5728\u7269\u8d28\u7684\u5fae\u89c2\u5206\u5b50\u7ed3\u6784\u548c\u5b8f\u89c2\u7269\u5316\u5c5e\u6027\u4e4b\u95f4\u5efa\u7acb\u4e86\u8fde\u63a5\u7684\u6865\u6881\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"319\" src=\"https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-1-1024x319.png\" alt=\"Distributional Graphormer \u793a\u610f\u56fe\" class=\"wp-image-1060917\" srcset=\"https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-1-1024x319.png 1024w, https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-1-300x93.png 300w, https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-1-768x239.png 768w, https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-1-240x75.png 240w, https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-1.png 1274w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><figcaption class=\"wp-element-caption\">Distributional Graphormer \u793a\u610f\u56fe<\/figcaption><\/figure>\n\n\n\n<p>\u5728\u4e2d\u95f4\u5c42\uff0c\u6211\u4eec\u7684\u7814\u7a76\u91cd\u70b9\u5305\u62ec\u7535\u5b50\u7ed3\u6784\u9884\u6d4b\u3001\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7b49\uff0c\u8fd9\u4e9b\u65b9\u5411\u4e3a\u7406\u89e3\u548c\u9884\u6d4b\u5206\u5b50\u884c\u4e3a\u63d0\u4f9b\u5173\u952e\u4fe1\u606f\u3002\u5728\u7535\u5b50\u7ed3\u6784\u9884\u6d4b\u65b9\u9762\uff0c\u6211\u4eec\u5728\u300a\u81ea\u7136-\u8ba1\u7b97\u79d1\u5b66\u300b(Nature Computational Science) \u6742\u5fd7\u4e0a\u53d1\u8868\u4e86&nbsp;M-OFDFT \u6280\u672f\uff0c\u53ef\u4ee5\u5229\u7528 AI \u65b9\u6cd5\u5c06\u4f20\u7edf DFT\uff08\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff09\u7684\u590d\u6742\u5ea6\u660e\u663e\u964d\u4f4e \u3002\u540c\u65f6\uff0c\u6211\u4eec\u8fd8\u5728 GPU \u52a0\u901f\u3001\u5e76\u884c\u8ba1\u7b97\u7b49\u65b9\u9762\u8fdb\u884c\u4e86\u66f4\u52a0\u6df1\u5165\u7684\u63a2\u7d22\uff0c\u8fdb\u4e00\u6b65\u63d0\u9ad8DFT\u7684\u8ba1\u7b97\u6548\u7387\uff0c\u6210\u529f\u5c06DFT\u8ba1\u7b97\u62d3\u5c55\u5230\u66f4\u5927\u5c3a\u5ea6\u7684\u5206\u5b50\u4f53\u7cfb\uff0c\u8be5\u6280\u672f\u5df2\u5728\u5fae\u8f6f Azure \u4e91\u5e73\u53f0\u4e0a\u53d1\u5e03\u3002\u5728\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u65b9\u9762\uff0c\u6211\u4eec\u5f00\u53d1\u4e86\u673a\u5668\u5b66\u4e60\u529b\u573a ViSNet\uff0c\u5b83\u53ef\u4ee5\u9488\u5bf9\u86cb\u767d\u8d28\u7b49\u751f\u7269\u5927\u5206\u5b50\u7ed9\u51fa\u7cbe\u51c6\u7684\u80fd\u91cf\u548c\u529b\u573a\u7684\u9884\u6d4b\uff0c\u76f8\u5173\u7814\u7a76\u6210\u679c\u4f5c\u4e3a\u7f16\u8f91\u7cbe\u9009\u6587\u7ae0\u53d1\u8868\u5728\u300a\u81ea\u7136-\u901a\u8baf\u300b\uff08Nature Communications\uff09\u6742\u5fd7\u4e0a\uff0c\u5e76\u4e14\u83b7\u5f97\u4e86\u9996\u5c4a\u5168\u7403 AI \u836f\u7269\u8bbe\u8ba1\u5927\u8d5b\u7684\u51a0\u519b\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"591\" src=\"https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-2.png\" alt=\"diagram\" class=\"wp-image-1060920\" srcset=\"https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-2.png 1024w, https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-2-300x173.png 300w, https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-2-768x443.png 768w, https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-2-240x139.png 240w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><figcaption class=\"wp-element-caption\">ViSNet \u793a\u610f\u56fe<\/figcaption><\/figure>\n\n\n\n<p>\u4e2d\u95f4\u5c42\u7684 AI \u6a21\u578b\u548c\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u6709\u7740\u5f88\u5f3a\u7684\u4f9d\u8d56\u5173\u7cfb\uff0c\u5b83\u4eec\u4f1a\u5728\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u7684\u901a\u7528\u5efa\u6a21\u80fd\u529b\u7684\u57fa\u7840\u4e0a\uff0c\u518d\u878d\u5165\u9886\u57df\u6570\u636e\u548c\u6d1e\u5bdf\uff0c\u901a\u8fc7\u6a21\u578b\u5fae\u8c03\u6216\u77e5\u8bc6\u84b8\u998f\uff0c\u83b7\u5f97\u9488\u5bf9\u7279\u5b9a\u9886\u57df\u66f4\u9ad8\u7684\u7cbe\u5ea6\u6216\u66f4\u9ad8\u7684\u6548\u7387\u3002<\/p>\n\n\n\n<p>\u5728\u5e94\u7528\u5c42\uff0c\u6211\u4eec\u7279\u522b\u5173\u6ce8\u5236\u836f\u548c\u6750\u6599\u9886\u57df\u7684\u91cd\u5927\u79d1\u5b66\u95ee\u9898\u3002\u8fd9\u662f\u5f53\u524d\u4e0e AI for Science \u7814\u7a76\u6700\u5951\u5408\uff0c\u800c\u4e14\u5e02\u573a\u9700\u6c42\u6700\u5927\u7684\u9886\u57df\u3002\u5728\u6b64\u65b9\u5411\u4e0a\u6211\u4eec\u4e5f\u53d6\u5f97\u4e86\u4ee4\u4eba\u9f13\u821e\u7684\u6210\u679c\uff0c\u6bd4\u5982\u80fd\u591f\u52a0\u901f\u53d1\u73b0\u548c\u8bbe\u8ba1\u66f4\u65b0\u9896\u3001\u66f4\u7a33\u5b9a\u6750\u6599\u7684&nbsp;MatterSim&nbsp;\u548c MatterGen \u6a21\u578b\uff1b\u80fd\u591f\u6839\u636e\u6307\u5b9a\u9776\u70b9\uff0c\u81ea\u52a8\u8bbe\u8ba1\u5019\u9009\u836f\u7269\u7684 TamGen \u6a21\u578b\u3002\u5c24\u5176\u662f\u57fa\u4e8e TamGen \u6a21\u578b\uff0c\u6211\u4eec\u4e0e GHDDI\uff08\u5168\u7403\u5065\u5eb7\u836f\u7269\u7814\u53d1\u4e2d\u5fc3\uff09\u548c\u76d6\u8328\u57fa\u91d1\u4f1a\u8fdb\u884c\u4e86\u6df1\u5165\u5408\u4f5c\uff0c\u4e3a\u80ba\u7ed3\u6838\u548c\u51a0\u72b6\u75c5\u6bd2\u7b49\u4ecd\u7136\u8086\u8650\u5168\u7403\u7684\u4f20\u67d3\u75c5\u8bbe\u8ba1\u51fa\u4e86\u5168\u65b0\u7684\u9ad8\u6548\u5019\u9009\u836f\u7269\uff0c\u7ecf\u8fc7\u5b9e\u9a8c\u5ba4\u5408\u6210\u548c\u9176\u6291\u5236\u8bd5\u9a8c\uff0c\u8fd9\u4e9b AI \u8bbe\u8ba1\u51fa\u6765\u7684\u5019\u9009\u836f\u7269\u8868\u73b0\u51fa\u4e86\u975e\u5e38\u4f18\u5f02\u7684\u6027\u80fd\uff0c\u4e0e\u5df2\u77e5\u7684\u5148\u5bfc\u5316\u5408\u7269\u76f8\u6bd4\uff0c\u5176\u751f\u7269\u6d3b\u6027\u63d0\u9ad8\u4e86\u8fd110\u500d\uff0c\u4e3a\u6cbb\u6108\u76f8\u5173\u75be\u75c5\u505a\u51fa\u4e86\u6709\u76ca\u7684\u63a2\u7d22\u3002\u9664\u6b64\u4e4b\u5916\uff0c\u6211\u4eec\u4e5f\u5728\u7814\u7a76\u79d1\u5b66\u667a\u80fd\u4f53\u548c\u5173\u6ce8\u5b9e\u9a8c\u5ba4\u81ea\u52a8\u5316\uff0c\u5e0c\u671b\u80fd\u591f\u65e9\u65e5\u5b9e\u73b0\u79d1\u5b66\u53d1\u73b0\u7684\u81ea\u52a8\u5316\uff0c\u52a9\u529b\u4eba\u7c7b\u6587\u660e\u4ee5\u66f4\u5feb\u7684\u8282\u594f\u8fdb\u5316\u3002\u6211\u4eec\u8fd8\u5341\u5206\u5173\u6ce8\u8d1f\u8d23\u4efb\u7684 AI for Science\uff0c\u5229\u7528\u6cd5\u5f8b\u3001\u9053\u5fb7\u548c\u793e\u4f1a\u89c4\u8303\u4e3a AI for Science \u7684\u7814\u7a76\u4fdd\u9a7e\u62a4\u822a\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"689\" src=\"https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-3-1024x689.png\" alt=\"TamGen \u793a\u610f\u56fe\" class=\"wp-image-1060923\" srcset=\"https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-3-1024x689.png 1024w, https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-3-300x202.png 300w, https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-3-768x517.png 768w, https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-3-240x161.png 240w, https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/wp-content\/uploads\/2024\/07\/tie-yan-liu-ai-for-science-3.png 1030w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><figcaption class=\"wp-element-caption\">TamGen \u793a\u610f\u56fe<\/figcaption><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"\u61a7\u61ac\u4eba\u4eba\u90fd\u53ef\u53c2\u4e0e\u79d1\u5b66\u53d1\u73b0\u7684\u672a\u6765\">\u61a7\u61ac\u4eba\u4eba\u90fd\u53ef\u53c2\u4e0e\u79d1\u5b66\u53d1\u73b0\u7684\u672a\u6765<\/h2>\n\n\n\n<p>AI for Science \u7684\u6df1\u5165\u7814\u7a76\u4e0e\u53d1\u5c55\uff0c\u5c06\u4e3a\u79d1\u5b66\u53d1\u73b0\u6253\u5f00\u65e0\u9650\u53ef\u80fd\uff0c\u4e3a\u4eba\u7c7b\u63a2\u7d22\u81ea\u7136\u63d0\u4f9b\u66f4\u4e30\u5bcc\u7684\u65b9\u6cd5\u548c\u5de5\u5177\u3002\u5229\u7528 AI for Science\uff0c\u8ba1\u7b97\u673a\u6a21\u62df\u7684\u7cbe\u5ea6\u5c06\u65e0\u9650\u63a5\u8fd1\u4e8e\u73b0\u5b9e\u4e16\u754c\u5b9e\u9a8c\u7684\u7cbe\u5ea6\uff0c\u52a9\u529b\u79d1\u5b66\u7814\u7a76\u7684\u8d28\u91cf\u548c\u6548\u7387\u63d0\u5347\u81f3\u5168\u65b0\u9ad8\u5ea6\uff0c\u5f15\u9886\u79d1\u5b66\u63a2\u7d22\u8fdb\u5165\u5d2d\u65b0\u7684\u9636\u6bb5\u3002<\/p>\n\n\n\n<p>\u66f4\u91cd\u8981\u7684\u662f\uff0c\u79d1\u5b66\u57fa\u5ea7\u6a21\u578b\u7684\u5f15\u5165\u6709\u671b\u4f7f\u79d1\u5b66\u53d1\u73b0\u53d8\u5f97\u66f4\u52a0\u666e\u53ca\u5316\u3002\u79d1\u5b66\u63a2\u7d22\u5c06\u4e0d\u518d\u4ec5\u4ec5\u662f\u4e13\u4e1a\u9886\u57df\u79d1\u5b66\u5bb6\u4eec\u7684\u201c\u7279\u6743\u201d\uff0c\u4efb\u4f55\u5bf9\u79d1\u5b66\u53d1\u73b0\u62b1\u6709\u70ed\u60c5\u7684\u4eba\uff0c\u90fd\u5c06\u80fd\u591f\u901a\u8fc7\u8bed\u8a00\u4e0e\u5927\u6a21\u578b\u8fdb\u884c\u4ea4\u4e92\uff0c\u9a8c\u8bc1\u4ed6\u4eec\u7684\u5947\u601d\u5999\u60f3\u3002\u8fd9\u5c06\u6fc0\u52b1\u66f4\u591a\u4eba\u53c2\u4e0e\u89e3\u51b3\u8bf8\u5982\u533b\u7597\u5065\u5eb7\u3001\u65b0\u6750\u6599\u53d1\u73b0\u3001\u53ef\u6301\u7eed\u53d1\u5c55\u7b49\u793e\u4f1a\u6027\u95ee\u9898\uff0c\u524d\u6240\u672a\u6709\u5730\u6c47\u805a\u5168\u4eba\u7c7b\u7684\u667a\u6167\u6765\u9020\u798f\u4e16\u754c\u3002<\/p>\n\n\n\n<p>\u5f53\u7136\uff0c\u6211\u4eec\u4e5f\u5fc5\u987b\u6e05\u9192\u5730\u8ba4\u8bc6\u5230\uff0cAI for Science \u7684\u53d1\u5c55\u5e76\u975e\u4e00\u8e74\u800c\u5c31\uff0c\u9700\u8981\u957f\u671f\u7684\u6295\u5165\u548c\u7814\u7a76\uff0c\u5e76\u653b\u514b\u4e00\u4e9b\u524d\u6240\u672a\u6709\u7684\u6311\u6218\u3002\u4f5c\u4e3a\u4e00\u4e2a\u9ad8\u5ea6\u8de8\u5b66\u79d1\u7684\u7814\u7a76\u9886\u57df\uff0cAI for Science \u5bf9\u4ea4\u53c9\u9886\u57df\u4eba\u624d\u7684\u9700\u6c42\u975e\u5e38\u8feb\u5207\u3002AI for Science \u7684\u7814\u7a76\u8005\u9700\u8981\u5728\u8ba1\u7b97\u673a\u6216\u81ea\u7136\u79d1\u5b66\u9886\u57df\u5177\u6709\u5f88\u6df1\u7684\u9020\u8be3\uff0c\u5e76\u4e14\u5bf9\u4ea4\u53c9\u5b66\u79d1\u76f8\u4e92\u878d\u5408\u5177\u5907\u5e7f\u9614\u7684\u89c6\u91ce\u548c\u5f00\u653e\u7684\u5fc3\u6001\uff0c\u5bf9\u5176\u4ed6\u9886\u57df\u7684\u96be\u5ea6\u548c\u590d\u6742\u6027\u4fdd\u6301\u5145\u5206\u7684\u7406\u89e3\u4e0e\u5c0a\u91cd\u3002<\/p>\n\n\n\n<p>\u7b97\u529b\u548c\u6570\u636e\u540c\u6837\u7ed9 AI for Science \u7814\u7a76\u5e26\u6765\u4e86\u6781\u5927\u7684\u6311\u6218\u3002\u81ea\u7136\u79d1\u5b66\u73b0\u8c61\u7684\u6570\u636e\u7c7b\u578b\u548c\u590d\u6742\u5ea6\u90fd\u8fdc\u8d85\u8bed\u8a00\u6570\u636e\uff0c\u6df1\u5165\u7814\u7a76\u79d1\u5b66\u667a\u80fd\u6240\u9700\u7684\u7b97\u529b\u548c\u6570\u636e\u91cf\u4e5f\u5c06\u5448\u6307\u6570\u7ea7\u589e\u957f\uff0c\u5927\u5927\u9ad8\u4e8e\u73b0\u6709\u7684\u5927\u8bed\u8a00\u6a21\u578b\u3002<\/p>\n\n\n\n<p>\u6b64\u5916\uff0c\u6784\u5efa\u5b8c\u6574\u7684 AI for Science \u7814\u7a76\u95ed\u73af\u5e76\u975e\u6613\u4e8b\u3002\u6b63\u5982\u4e4b\u524d\u63d0\u5230\u7684\uff0c\u7814\u7a76\u95ed\u73af\u4e0d\u4ec5\u5173\u7cfb\u5230\u9a8c\u8bc1\u5047\u8bf4\u7684\u6709\u6548\u6027\uff0c\u4e5f\u662f\u8861\u91cf\u4eba\u5de5\u667a\u80fd\u5728\u79d1\u5b66\u53d1\u73b0\u4e2d\u7684\u6548\u7387\u548c\u8d28\u91cf\u7684\u5173\u952e\u3002\u4f46\u4f20\u7edf\u7684\u5b9e\u9a8c\u5ba4\u65b9\u6cd5\u8bba\u96be\u4ee5\u652f\u6301 AI for Science \u7684\u53d1\u5c55\uff0c\u6211\u4eec\u9700\u8981\u5168\u65b0\u7684\u5b9e\u8df5\u65b9\u6cd5\u8bba\uff0c\u4f8b\u5982\u8bbe\u8ba1\u5168\u65b0\u7684\u5b9e\u9a8c\u65b9\u6848\u548c\u81ea\u52a8\u5316\u6d41\u7a0b\u3002<\/p>\n\n\n\n<p>\u5c3d\u7ba1 AI for Science \u4f5c\u4e3a\u65b0\u5174\u7684\u79d1\u5b66\u53d1\u73b0\u8303\u5f0f\u8fd8\u9762\u4e34\u7740\u8bb8\u591a\u672a\u77e5\u7684\u6311\u6218\uff0c\u4f46\u6211\u4eec\u76ee\u524d\u6240\u53d6\u5f97\u7684\u6bcf\u4e00\u70b9\u8fdb\u5c55\u90fd\u9884\u793a\u7740\u5b83\u5c06\u4e3a\u4eba\u7c7b\u5e26\u6765\u65e0\u5c3d\u7684\u53ef\u80fd\u6027\u3002AI for Science \u7814\u7a76\u4e2d\u4e0d\u4e4f\u4ee4\u4eba\u671b\u800c\u5374\u6b65\u7684\u96be\u9898\uff0c\u4f46\u4e5f\u6b63\u662f\u8fd9\u4e9b\u96be\u9898\uff0c\u6fc0\u53d1\u4e86\u6211\u4eec\u63a2\u7d22\u548c\u521b\u65b0\u7684\u70ed\u60c5\u3002\u6211\u548c\u6211\u7684\u540c\u4e8b\u4eec\u5c06\u7ee7\u7eed\u6000\u63e3\u7740\u6781\u5927\u7684\u70ed\u5ff1\u6295\u8eab\u4e8e\u8fd9\u4e00\u9886\u57df\uff0c\u5e76\u4e50\u4e8e\u4e0e\u90a3\u4e9b\u5bf9 AI for Science \u79c9\u6301\u4e25\u8c28\u6001\u5ea6\u548c\u957f\u8fdc\u613f\u666f\u7684\u5404\u9886\u57df\u4e13\u5bb6\u5b66\u8005\u5408\u4f5c\uff0c\u5171\u540c\u63a8\u52a8 AI for Science 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WWW\/WebConf\u3001SIGIR\u3001NeurIPS\u3001ICLR\u3001ICML\u3001IJCAI\u3001AAAI\u3001KDD \u7b49\u5341\u4f59\u4e2a\u56fd\u9645\u9876\u7ea7\u5b66\u672f\u4f1a\u8bae\u7684\u5927\u4f1a\u4e3b\u5e2d\u3001\u7a0b\u5e8f\u59d4\u5458\u4f1a\u4e3b\u5e2d\u6216\uff08\u8d44\u6df1\uff09\u9886\u57df\u4e3b\u5e2d\uff1b\u5305\u62ec ACM TOIS\u3001ACM TWEB\u3001IEEE TPAMI \u5728\u5185\u7684\u77e5\u540d\u56fd\u9645\u671f\u520a\u526f\u4e3b\u7f16\u3002<\/p>\n\n\n\n<p>\u5218\u94c1\u5ca9\u535a\u58eb\u6bd5\u4e1a\u4e8e\u6e05\u534e\u5927\u5b66\uff0c\u5148\u540e\u83b7\u5f97\u7535\u5b50\u5de5\u7a0b\u7cfb\u5b66\u58eb\u3001\u7855\u58eb\u53ca\u535a\u58eb\u5b66\u4f4d\u3002<\/p>\n\n\n\n<p><strong>\u76f8\u5173\u94fe\u63a5\uff1a<\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><a href=\"https:\/\/new-cm-edgedigital.pages.dev\/en-us\/research\/project\/graphormer\/\">Graphormer\u9879\u76ee\u9875\u9762<\/a><\/li>\n\n\n\n<li><a class=\"msr-external-link glyph-append glyph-append-open-in-new-tab glyph-append-xsmall\" rel=\"noopener noreferrer\" target=\"_blank\" href=\"https:\/\/www.msra.cn\/zh-cn\/news\/features\/distributional-graphormer\">Distributional Graphormer\uff1a\u4ece\u5206\u5b50\u7ed3\u6784\u9884\u6d4b\u5230\u5e73\u8861\u5206\u5e03\u9884\u6d4b<span class=\"sr-only\"> (opens in new tab)<\/span><\/a><\/li>\n\n\n\n<li><a class=\"msr-external-link glyph-append glyph-append-open-in-new-tab glyph-append-xsmall\" rel=\"noopener noreferrer\" target=\"_blank\" href=\"https:\/\/www.msra.cn\/zh-cn\/news\/features\/visnet\">ViSNet\uff1a\u7528\u4e8e\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u548c\u52a8\u529b\u5b66\u6a21\u62df\u7684\u901a\u7528\u5206\u5b50\u7ed3\u6784\u5efa\u6a21\u7f51\u7edc<span class=\"sr-only\"> (opens in new tab)<\/span><\/a><\/li>\n\n\n\n<li><a class=\"msr-external-link glyph-append glyph-append-open-in-new-tab glyph-append-xsmall\" rel=\"noopener noreferrer\" target=\"_blank\" href=\"https:\/\/arxiv.org\/abs\/2312.03687\">MatterGen: a generative model for inorganic materials design<span class=\"sr-only\"> (opens in new tab)<\/span><\/a><\/li>\n\n\n\n<li><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\/s43588-024-00605-8\">M-OFDFT\uff1aOvercoming the barrier of orbital-free density functional theory for molecular systems using deep learning<span class=\"sr-only\"> (opens in new tab)<\/span><\/a><\/li>\n\n\n\n<li><a class=\"msr-external-link glyph-append glyph-append-open-in-new-tab glyph-append-xsmall\" rel=\"noopener noreferrer\" target=\"_blank\" href=\"https:\/\/arxiv.org\/abs\/2210.10341\">Bio-GPT\uff1aGenerative Pre-trained Transformer for Biomedical Text Generation and Mining<span class=\"sr-only\"> (opens in new tab)<\/span><\/a><\/li>\n\n\n\n<li><a class=\"msr-external-link glyph-append glyph-append-open-in-new-tab glyph-append-xsmall\" rel=\"noopener noreferrer\" target=\"_blank\" href=\"https:\/\/arxiv.org\/abs\/2405.04967\">MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures<span class=\"sr-only\"> (opens in new tab)<\/span><\/a><\/li>\n\n\n\n<li><a class=\"msr-external-link glyph-append glyph-append-open-in-new-tab glyph-append-xsmall\" rel=\"noopener noreferrer\" target=\"_blank\" href=\"https:\/\/www.biorxiv.org\/content\/10.1101\/2024.01.08.574635v2.full.pdf\">TamGen: Target-aware Molecule Generation for Drug Design Using a Chemical Language Model<span class=\"sr-only\"> (opens in new tab)<\/span><\/a><\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>\u4f5c\u8005\uff1a\u5218\u94c1\u5ca9 \u7f16\u8005\u6309\uff1a\u6b63\u5904\u4e8e\u8d77\u6b65\u9636\u6bb5\u7684 AI for Science \u88ab\u8ba4\u4e3a\u662f\u79d1\u5b66\u53d1\u73b0\u7684\u7b2c\u4e94\u8303\u5f0f\u3002\u5c3d\u7ba1\u76ee\u524d\u5bf9\u4e8e AI for Science \u7684\u5b9a\u4e49\u548c\u7814\u7a76\u65b9\u5411\u4ecd\u6709\u8bf8\u591a\u8ba8\u8bba\uff0c\u4f46\u8fd9\u5e76\u4e0d\u59a8\u788d AI for Science \u5df2\u7ecf\u5f00\u59cb\u5728\u79d1\u5b66\u53d1\u73b0\u7684\u5b9e\u8df5\u4e2d\u53d6\u5f97\u4ee4\u4eba\u77a9\u76ee\u7684\u6210\u679c\u3002\u8fd1\u5e74\u6765\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u6770\u51fa\u9996\u5e2d\u79d1\u5b66\u5bb6\u5218\u94c1\u5ca9\u535a\u58eb\u548c\u4ed6\u7684\u56e2\u961f\u81f4\u529b\u4e8e\u63a8\u52a8 AI for Science \u7684\u53d1\u5c55\u548c\u5e94\u7528\u3002\u5728\u8fd9\u7bc7\u7f72\u540d\u6587\u7ae0\u4e2d\uff0c\u5218\u94c1\u5ca9\u535a\u58eb\u5c06\u5206\u4eab\u4ed6\u5bf9\u4eba\u5de5\u667a\u80fd\u5728\u79d1\u5b66\u9886\u57df\u5173\u952e\u7814\u7a76\u65b9\u5411\u7684\u770b\u6cd5 \uff0c\u4ee5\u53ca\u5bf9 AI for Science \u672a\u6765\u524d\u666f\u7684\u5c55\u671b\u3002 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