{"id":35199,"date":"2024-12-20T13:59:50","date_gmt":"2024-12-20T05:59:50","guid":{"rendered":"https:\/\/17aitech.com\/?p=35199"},"modified":"2024-12-20T13:59:50","modified_gmt":"2024-12-20T05:59:50","slug":"%e4%b8%ad%e7%a7%91%e9%99%a2%e8%ae%a1%e7%ae%97%e6%89%80%e5%9b%a2%e9%98%9f%e6%8f%90%e5%87%bacarbonnovo%ef%bc%8c%e5%9f%ba%e4%ba%8eai%e8%bf%9b%e8%a1%8c%e8%9b%8b%e7%99%bd%e8%b4%a8%e7%bb%93%e6%9e%84","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=35199","title":{"rendered":"\u4e2d\u79d1\u9662\u8ba1\u7b97\u6240\u56e2\u961f\u63d0\u51faCarbonNovo\uff0c\u57fa\u4e8eAI\u8fdb\u884c\u86cb\u767d\u8d28\u7ed3\u6784\u548c\u5e8f\u5217\u7684\u7aef\u5230\u7aef\u4ece\u5934\u8bbe\u8ba1"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u4e2d\u79d1\u9662\u8ba1\u7b97\u6240\u56e2\u961f\u63d0\u51faCarbonNovo\uff0c\u57fa\u4e8eAI\u8fdb\u884c\u86cb\u767d\u8d28\u7ed3\u6784\u548c\u5e8f\u5217\u7684\u7aef\u5230\u7aef\u4ece\u5934\u8bbe\u8ba1<\/a><\/p>\n

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

\u7f16\u8f91 |\u00a0ScienceAI<\/p>\n

\u4f5c\u8005 |\u00a0\u8ba1\u7b97\u6240\u5f20\u6d77\u4ed3\u56e2\u961f<\/section>\n

\u8fd1\u671f\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u8ba1\u7b97\u6240\u5f20\u6d77\u4ed3\u5e26\u9886\u7684\u7814\u7a76\u56e2\u961f\u63d0\u51fa\u4e86 CarbonNovo\uff0c\u4ee5\u7aef\u5230\u7aef\u7684\u65b9\u5f0f\u8054\u5408\u8bbe\u8ba1\u86cb\u767d\u8d28\u4e3b\u94fe\u7ed3\u6784\u548c\u5e8f\u5217\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cCarbonNovo: Joint Design of Protein Structure and Sequence\u00a0Using a Unified Energy-based Model<\/em>\u300d\u4e3a\u9898\u53d1\u8868\u5728\u673a\u5668\u5b66\u4e60<\/mark>\u4f1a\u8bae ICML 2024\u00a0\u4e0a\u3002<\/p>\n

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

\u80cc\u666f\u4ecb\u7ecd<\/strong><\/p>\n

\u86cb\u767d\u8d28\u662f\u751f\u7269\u6267\u884c\u529f\u80fd\u7684\u91cd\u8981\u5927\u5206\u5b50\u3002\u86cb\u767d\u8d28\u4ece\u5934\u8bbe\u8ba1\u65e8\u5728\u521b\u9020\u5168\u65b0\u7684\u86cb\u767d\u8d28\uff0c\u5728\u836f\u7269\u5f00\u53d1\u548c\u9176\u5de5\u7a0b\u4e2d\u6709\u7740\u5e7f\u6cdb\u7684\u5e94\u7528\u3002<\/p>\n

\u8fd1\u51e0\u5e74\uff0c\u57fa\u4e8e AI \u7684\u86cb\u767d\u8d28\u4ece\u5934\u8bbe\u8ba1\u5feb\u901f\u53d1\u5c55\uff0c\u5df2\u88ab\u6210\u529f\u5e94\u7528\u4e8e\u6297\u4f53\u8bbe\u8ba1\u3001\u5c0f\u86cb\u767d\u836f\u7269\u8bbe\u8ba1\u7b49\u9886\u57df\uff0c\u548c\u4f20\u7edf\u8bbe\u8ba1\u65b9\u6cd5\u76f8\u6bd4\uff0c\u5176\u663e\u8457\u63d0\u9ad8\u4e86\u8bbe\u8ba1\u6210\u529f\u7387\u548c\u6548\u7387\u3002<\/p>\n

AI \u86cb\u767d\u8d28\u8bbe\u8ba1\u5f97\u76ca\u4e8e\u8fd1\u51e0\u5e74\u7684\u4e24\u5927\u6280\u672f\u7a81\u7834\uff1a<\/p>\n

\u4e00\u662f\u86cb\u767d\u8d28\u7ed3\u6784\u9884\u6d4b\u9886\u57df\u7684 AlphaFold<\/mark>2 \u6a21\u578b\uff0c\u5b83\u4e3a\u86cb\u767d\u8d28\u8ba1\u7b97\u9886\u57df\u5305\u62ec\u86cb\u767d\u8d28\u8bbe\u8ba1\u9886\u57df\uff0c\u63d0\u4f9b\u4e86\u57fa\u7840\u7684\u795e\u7ecf\u7f51\u7edc<\/mark>\u6a21\u578b\u67b6\u6784\u3001\u86cb\u767d\u8d28\u5e8f\u5217\u8868\u793a\u548c\u7ed3\u6784\u8868\u793a\u65b9\u6cd5\u3001\u4ee5\u53ca\u5148\u8fdb\u7684\u8bad\u7ec3\u7b56\u7565\uff08\u84b8\u998f\u8bad\u7ec3\u3001\u7aef\u5230\u7aef\u8bad\u7ec3\uff09\u7b49\u6280\u672f\uff1b<\/p>\n

\u4e8c\u662f AIGC \u5728\u6587\u5b57\u3001\u56fe\u50cf\u3001\u89c6\u9891\u751f\u6210<\/mark>\u9886\u57df\u7684\u5feb\u901f\u53d1\u5c55\uff0c\u4e3a\u86cb\u767d\u8d28\u8bbe\u8ba1\u63d0\u4f9b\u4e86\u6210\u719f\u7684\u751f\u6210\u6a21\u578b<\/mark>\uff0c\u4f8b\u5982 DDPM, SDE, Flow Matching\uff0cBayesian Flow Network \u7b49\u3002\u4ee3\u8868\u6027\u7684\u86cb\u767d\u8d28\u8bbe\u8ba1\u6a21\u578b\uff0c\u4f8b\u5982 RFDiffusion \u548c Chroma \u7b49\uff0c\u4e3b\u8981\u601d\u8def\u90fd\u662f\u5c06\u8fd9\u4e24\u5927\u6280\u672f\u878d\u5408\uff0c\u5c06\u86cb\u767d\u8d28\u7684\u5e8f\u5217\u548c\u7ed3\u6784\u8868\u793a\u7f51\u7edc\u5d4c\u5165\u5230\u57fa\u4e8e AI \u7684\u751f\u6210\u6a21\u578b<\/mark>\u6846\u67b6\u4e2d\u3002<\/p>\n

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

\u56fe 1\uff1a\u86cb\u767d\u8d28\u4ece\u5934\u8bbe\u8ba1\u7684\u300c\u4e24\u9636\u6bb5\u300d\u6846\u67b6\u3002(\u6765\u6e90\uff0c\u4f5c\u8005)<\/section>\n

\u86cb\u767d\u8d28\u4ece\u5934\u8bbe\u8ba1\u4e3b\u8981\u5305\u542b\u4e24\u4e2a\u6b65\u9aa4\uff0c\u86cb\u767d\u8d28\u4e3b\u94fe\u7ed3\u6784\u8bbe\u8ba1\u548c\u5e8f\u5217\u8bbe\u8ba1\uff08\u56fe1\uff09\u3002\u76f8\u5e94\u5730\uff0c\u5f53\u524d\u7684\u4e3b\u6d41\u6a21\u578b\u901a\u5e38\u91c7\u7528\u300c\u4e24\u9636\u6bb5\u300d\u6846\u67b6\u8fdb\u884c\uff1a\u5728\u8bad\u7ec3\u8fc7\u7a0b\u4e2d\uff0c\u7ed3\u6784\u8bbe\u8ba1\u6a21\u5757\u548c\u5e8f\u5217\u8bbe\u8ba1\u6a21\u5757\u5206\u522b\u8bad\u7ec3\uff1b\u5728\u63a8\u65ad\u8fc7\u7a0b\u4e2d\uff0c\u9996\u5148\u751f\u6210\u4e3b\u94fe\u7ed3\u6784\uff0c\u7136\u540e\u4e3a\u4e3b\u94fe\u7ed3\u6784\u751f\u6210\u6700\u4f18\u5e8f\u5217\u3002\u4ee3\u8868\u6027\u5730\uff0c\u9886\u57df\u5185\u4f7f\u7528 RFDiffusion \u548c\u00a0ProteinMPNN \u8fd9\u4e24\u4e2a\u8f6f\u4ef6\uff0c\u4f9d\u6b21\u751f\u6210\u4e3b\u94fe\u7ed3\u6784\u548c\u5e8f\u5217\u3002<\/p>\n

\u86cb\u767d\u8d28\u4ece\u5934\u8bbe\u8ba1\u7684\u300c\u4e24\u9636\u6bb5\u300d\u6846\u67b6\u5b58\u5728\u56fa\u6709\u7684\u5c40\u9650\u6027\uff1a<\/p>\n

(1) \u5e8f\u5217\u8bbe\u8ba1\u6a21\u5757\u9762\u4e34\u8fc7\u62df\u5408<\/mark>\u98ce\u9669\u3002\u5e8f\u5217\u8bbe\u8ba1\u6a21\u5757\u662f\u5728\u51c6\u786e\u7684\u7ed3\u6676\u7ed3\u6784\u4e0a\u8bad\u7ec3\u7684\uff0c\u800c\u5728\u63a8\u65ad\u9636\u6bb5\uff0c\u7ed3\u6784\u6a21\u5757\u751f\u6210\u7684\u7ed3\u6784\u662f\u5305\u542b\u566a\u97f3<\/mark>\u7684\uff0c\u5176\u51c6\u786e\u6027\u4e0e\u6676\u4f53\u7ed3\u6784\u4e0d\u4e00\u81f4\u3002<\/section>\n
(2) \u5e8f\u5217\u8bbe\u8ba1\u6a21\u5757\u7f3a\u4e4f\u4e0e\u7ed3\u6784\u8bbe\u8ba1\u6a21\u5757\u7684\u4ea4\u4e92\uff0c\u8bbe\u8ba1\u5e8f\u5217\u65e0\u6cd5\u4e3a\u7ed3\u6784\u751f\u6210\u6a21\u5757\u63d0\u4f9b\u53cd\u9988\u4ee5\u8fdb\u4e00\u6b65\u4f18\u5316\u751f\u6210\u7684\u7ed3\u6784\u3002<\/section>\n

CarbonNovo\u8fdb\u884c\u7aef\u5230\u7aef\u7684\u7ed3\u6784\u548c\u5e8f\u5217\u8054\u5408\u8bbe\u8ba1<\/strong><\/p>\n

\u9488\u5bf9\u86cb\u767d\u8d28\u8bbe\u8ba1\u300c\u4e24\u9636\u6bb5\u300d\u6846\u67b6\u7684\u5c40\u9650\u6027\uff0c\u4e2d\u79d1\u9662\u8ba1\u7b97\u6240\u5f20\u6d77\u4ed3\u5e26\u9886\u7684\u7814\u7a76\u56e2\u961f\u63d0\u51fa CarbonNovo\uff0c\u4ee5\u7aef\u5230\u7aef\u7684\u65b9\u5f0f\u8054\u5408\u8bbe\u8ba1\u86cb\u767d\u8d28\u4e3b\u94fe\u7ed3\u6784\u548c\u5e8f\u5217\u3002\u8bba\u6587\u8fd1\u671f\u5df2\u4e8e\u8fd1\u671f\u53d1\u8868\u5728\u673a\u5668\u5b66\u4e60<\/mark>\u4f1a\u8bae ICML 2024 \u4e0a\u3002\u00a0<\/p>\n

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

\u56fe 2\uff1aCarbonNovo \u7aef\u5230\u7aef\u751f\u6210\u86cb\u767d\u8d28\u7ed3\u6784\u548c\u5e8f\u5217\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

CarbonNovo \u7684\u4e3b\u8981\u8d21\u732e\u603b\u7ed3\u5982\u4e0b\uff1a<\/p>\n

1\uff09\u8bbe\u8ba1\u4e86\u57fa\u4e8e\u80fd\u91cf\u7684\u751f\u6210\u6a21\u578b<\/mark>\uff0c\u4ee5\u7aef\u5230\u7aef\u7684\u65b9\u5f0f\u8bbe\u8ba1\u4e3b\u94fe\u7ed3\u6784\u548c\u5e8f\u5217\uff08\u56fe 2\uff09\u3002\u4e4b\u524d\u7684\u7ed3\u6784-\u5e8f\u5217\u8054\u5408\u8bbe\u8ba1\u6a21\u578b\u4e3b\u8981\u9488\u5bf9\u6297\u4f53\u7b49\u7279\u6b8a\u7684\u86cb\u767d\u8d28\u5bb6\u65cf\uff0cCarbonNovo \u662f\u7b2c\u4e00\u4e2a\u9488\u5bf9\u6240\u6709\u86cb\u767d\u8d28\u5bb6\u65cf\u7684\u7ed3\u6784-\u5e8f\u5217\u8054\u5408\u8bbe\u8ba1\u6a21\u578b\u3002<\/section>\n
2\uff09\u57fa\u4e8e network recycling \u6280\u672f\uff0cCarbonNovo \u9996\u6b21\u5c06\u86cb\u767d\u8d28\u8bed\u8a00\u6a21\u578b<\/mark>\u5f15\u5165\u86cb\u767d\u8d28\u7ed3\u6784\u8bbe\u8ba1\u4efb\u52a1\uff0c\u4ee5\u5229\u7528\u6d77\u91cf\u5929\u7136\u86cb\u767d\u8d28\u5e8f\u5217\u6570\u636e\u5305\u542b\u7684\u5148\u9a8c\u4fe1\u606f\u3002<\/section>\n
3\uff09CarbonNovo \u91c7\u7528\u591a\u79cd\u6280\u672f\uff0c\u4ee5\u63d0\u9ad8\u7ed3\u6784-\u5e8f\u5217\u8054\u5408\u751f\u6210\u6a21\u578b<\/mark>\u7684\u8bad\u7ec3\u548c\u63a8\u65ad\u6548\u7387\uff0c\u4f8b\u5982\u591a\u9636\u6bb5\u8bad\u7ec3\u7b56\u7565\u548c\u7528\u4e8e\u5e8f\u5217\u91c7\u6837\u7684\u79bb\u6563 M-H Langevin \u7b97\u6cd5\u3002<\/section>\n

\u86cb\u767d\u8d28\u7ed3\u6784-\u5e8f\u5217\u7684\u8054\u5408\u80fd\u91cf\u6a21\u578b<\/strong><\/p>\n

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

\u5728\u7ecf\u5178\u7269\u7406\u6a21\u578b\u4e0b\uff0c\u5929\u7136\u86cb\u767d\u8d28\u6784\u8c61\u5177\u6709\u6bd4\u8f83\u4f4e\u7684\u81ea\u7531\u80fd\uff0c\u8fd9\u4e5f\u662f\u86cb\u767d\u8d28\u7ed3\u6784\u9884\u6d4b\u548c\u8bbe\u8ba1\u7684\u4e00\u822c\u5047\u8bbe\u3002\u57fa\u4e8e\u6b64\uff0cCarbonNovo \u5efa\u7acb\u4e86\u86cb\u767d\u8d28\u7ed3\u6784\u548c\u5e8f\u5217\u7684\u8054\u5408\u80fd\u91cf\u6a21\u578b:<\/p>\n

1) \u91c7\u7528SE(3)\u7a7a\u95f4\u7684\u6269\u6563\u6a21\u578b\u523b\u753b\u4e3b\u94fe\u7ed3\u6784\u80fd\u91cf\u3002\u6700\u8fd1\u7684\u4e00\u4e9b\u7814\u7a76\uff0c\u65e0\u8bba\u662f\u5728\u8bad\u7ec3\u76ee\u6807\u8fd8\u662f\u63a8\u7406\u7b56\u7565\u65b9\u9762\uff0c\u90fd\u5df2\u5c06\u6269\u6563\u6a21\u578b\u7edf\u4e00\u5728\u80fd\u91cf\u6a21\u578b\uff08Energy-based model\uff09\u4e0b\u3002<\/section>\n
CarbonNovo\u4e5f\u662f\u57fa\u4e8e\u6b64\uff0c\u5c06AI\u6a21\u578b\u4e0b\u7684\u80fd\u91cf\u548c\u7ecf\u5178\u7269\u7406\u6a21\u578b\u4e0b\u7684\u80fd\u91cf\u8054\u7cfb\u5728\u4e00\u8d77\u3002\u9700\u8981\u6307\u51fa\u7684\u662f\uff0c\u4e3b\u6d41\u6269\u6563\u6a21\u578b\uff08\u4f8b\u5982 FrameDiff \u548c Genie\uff09\u53ea\u662f\u7528IPA (Invariant Point Attention network)\u4f5c\u4e3a\u751f\u6210\u7f51\u7edc\u3002\u800c CarbonNovo \u5f15\u5165\u4e86 AlphaFold<\/mark>2 \u6a21\u578b\u91cc\u7684\u4e09\u89d2\u66f4\u65b0\u7f51\u7edc\uff0c\u4e5f\u662f\u8be5\u5de5\u4f5c\u7684\u521b\u65b0\u4e4b\u4e00\u3002<\/section>\n
2) \u91c7\u7528 amortized Potts \u6a21\u578b\u523b\u753b\u7ed9\u5b9a\u4e3b\u94fe\u7ed3\u6784\u4e0b\u7684\u5e8f\u5217\u80fd\u91cf\u3002Potts \u6a21\u578b\u662f\u7ecf\u5178\u7684\u80fd\u91cf\u6a21\u578b\uff0c\u5728\u86cb\u767d\u8d28\u7ed3\u6784\u9884\u6d4b\u9886\u57df\u88ab\u7528\u6765\u5b66\u4e60\u540c\u6e90\u5e8f\u5217\u4e2d\u7684\u5171\u8fdb\u5316\u4fe1\u53f7\u3002CarbonNovo \u5229\u7528\u5b66\u4e60\u5230\u7684\u7ed3\u6784\u8868\u793a\u6765\u53c2\u6570<\/mark>\u5316 Potts \u6a21\u578b\uff0c\u5efa\u7acb\u7ed9\u5b9a\u7ed3\u6784\u6761\u4ef6\u7684\u5e8f\u5217\u80fd\u91cf\u6a21\u578b\u3002<\/section>\n

\u56fe 2 \u5c55\u793a\u4e86 CarbonNovo \u7684\u5177\u4f53\u751f\u6210\u8fc7\u7a0b:<\/p>\n

1) \u57fa\u4e8e\u6269\u6563\u6a21\u578b\u8bbe\u8ba1\u51fa\u5f53\u524d\u65f6\u95f4\u6b65\u7684\u4e3b\u94fe\u7ed3\u6784\u3002<\/section>\n
2) \u7ed9\u5b9a\u5f53\u524d\u7684\u4e3b\u94fe\u7ed3\u6784\uff0c\u57fa\u4e8e Potts \u6a21\u578b\u8bbe\u8ba1\u51fa\u53ef\u80fd\u7684\u5e8f\u5217\u3002<\/section>\n
3) \u901a\u8fc7 network recycling \u673a\u5236\uff0c\u5c06\u4e2d\u95f4\u5e8f\u5217\u7684\u8bed\u8a00\u6a21\u578b<\/mark>\u8868\u793a\u56de\u4f20\u5230\u7ed3\u6784\u6a21\u5757\u6765\u5e2e\u52a9\u751f\u6210\u66f4\u4e00\u81f4\u7684\u5e8f\u5217-\u7ed3\u6784\uff0c\u5b9e\u73b0\u4e86\u7ed3\u6784\u6a21\u5757\u3001\u5e8f\u5217\u6a21\u5757\u548c\u9884\u8bad\u7ec3\u8bed\u8a00\u6a21\u578b<\/mark>\u7684\u7edf\u4e00\u3002<\/section>\n

CarbonNovo \u751f\u6210\u86cb\u767d\u8d28\u7ed3\u6784-\u5e8f\u5217\u7684\u6027\u80fd\u8bc4\u6d4b<\/strong><\/p>\n

<\/a><\/section>\n
\u56fe 3\uff1aCarbonNovo \u548c\u300c\u4e24\u9636\u6bb5\u300d\u8bbe\u8ba1\u6a21\u578b\u7684\u6027\u80fd\u6bd4\u8f83\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n

\u8bba\u6587\u91c7\u7528\u591a\u79cd\u6307\u6807\u5145\u5206\u8bc4\u4ef7\u4e86 CarbonNovo \u5728\u86cb\u767d\u8d28\u4ece\u5934\u8bbe\u8ba1\u65b9\u9762\u7684\u6027\u80fd \uff08\u56fe 3\uff09\uff0c\u4f8b\u5982\uff0c\u53ef\u6298\u53e0\u6027\u3001\u591a\u6837\u6027\u3001\u65b0\u9896\u6027\u662f\u9886\u57df\u5185\u5e38\u7528\u7684\u8bc4\u4ef7\u6307\u6807\u3002\u6b64\u5916\uff0c\u8bba\u6587\u8fd8\u91c7\u7528\u4e86\u00a0Rosetta \u80fd\u91cf\u548c\u8bed\u8a00\u6a21\u578b<\/mark>\u4e0b\u7684\u4f3c\u7136\u6982\u7387\uff08Sequence plausibility\uff09\u4f5c\u4e3a\u8bc4\u4ef7\u6307\u6807\u3002<\/p>\n

CarbonNovo \u548c\u5f53\u524d\u4e3b\u6d41\u7684\u300c\u4e24\u9636\u6bb5\u300d\u8bbe\u8ba1\u6a21\u578b\u505a\u4e86\u6bd4\u8f83\uff0c\u4f8b\u5982 RFdiffusion, Chroma, Genie, FrameDiff \u548c FrameFlow\u3002\u5728\u6700\u5173\u952e\u7684\u53ef\u6298\u53e0\u6027\u6307\u6807\u4e0a CarbonNovo \u663e\u8457\u8d85\u8fc7\u4e86\u6240\u6709\u57fa\u7ebf\u65b9\u6cd5\uff0c\u5728\u5176\u4ed6\u6307\u6807\u4e0a\u4e5f\u663e\u8457\u8d85\u8fc7\u57fa\u7ebf\u65b9\u6cd5\u6216\u8005\u548c\u57fa\u7ebf\u65b9\u6cd5\u76f8\u5f53\u3002<\/p>\n

\u4e3a\u4e86\u5c55\u793a CarbonNovo \u5728\u8054\u5408\u8bbe\u8ba1\u5e8f\u5217\u4e0e\u7ed3\u6784\u65b9\u9762\u7684\u4f18\u52bf\uff0c\u4f5c\u8005\u8fd8\u5bf9\u6bd4\u4e86\u4f7f\u7528 ProteinMPNN \u751f\u6210\u5e8f\u5217\u7684\u7ed3\u679c\uff08\u56fe 3 a-c\uff09\u3002\u53ef\u4ee5\u89c2\u5bdf\u5230\uff0c\u8054\u5408\u8bbe\u8ba1\u6a21\u578b\u53ef\u4ee5\u8bbe\u8ba1\u51fa\u66f4\u52a0\u5339\u914d\u7684\u86cb\u767d\u8d28\u4e3b\u94fe\u7ed3\u6784\u548c\u5e8f\u5217\u3002<\/p>\n

<\/a><\/section>\n
\u56fe 4\uff1a\u5728\u4e0d\u540c\u86cb\u767d\u8d28\u957f\u5ea6\u4e0b\u7684\u6027\u80fd\u6bd4\u8f83\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n

\u4f5c\u8005\u8fdb\u4e00\u6b65\u8bc4\u4f30\u4e86 CarbonNovo \u5728\u4e0d\u540c\u957f\u5ea6\u7684\u86cb\u767d\u8d28\u8bbe\u8ba1\u4e0a\u7684\u6027\u80fd\uff08\u56fe 4\uff09\u3002\u5728\u8bbe\u8ba1\u6bd4\u8f83\u77ed\u7684\u86cb\u767d\u8d28\u65f6\uff08\u4f8b\u5982\u957f\u5ea6 100\uff09\uff0c\u5404\u4e2a\u6a21\u578b\u7684\u8868\u73b0\u76f8\u5f53\u3002\u800c\u968f\u7740\u86cb\u767d\u8d28\u957f\u5ea6\u589e\u957f\uff0cCarbonNovo \u7684\u8bbe\u8ba1\u6027\u80fd\u663e\u8457\u4f18\u4e8e\u300c\u4e24\u9636\u6bb5\u300d\u8bbe\u8ba1\u6a21\u578b\u3002<\/p>\n

\u6d88\u878d\u5b9e\u9a8c<\/strong><\/p>\n

<\/a><\/section>\n
\u56fe 5\uff1a\u6d88\u878d\u5b9e\u9a8c\u7ed3\u679c\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n

\u4f5c\u8005\u8bad\u7ec3\u4e86\u591a\u4e2a\u6d88\u878d\u6a21\u578b\uff0c\u4ee5\u8bc4\u4f30\u5173\u952e\u7ec4\u4ef6\u5bf9 CarbonNovo \u6027\u80fd\u7684\u76f8\u5bf9\u8d21\u732e\uff08\u56fe 5\uff09\u3002\u8bed\u8a00\u6a21\u578b\u3001\u5e8f\u5217\u8bbe\u8ba1\u6a21\u5757\u548c\u8f85\u52a9\u8bad\u7ec3\u635f\u5931\u5bf9 CarbonNovo \u7684\u6027\u80fd\u90fd\u6709\u8d21\u732e\u3002\u5176\u4e2d\uff0c\u8bed\u8a00\u6a21\u578b\u7684\u5f15\u5165\u8868\u73b0\u51fa\u6700\u663e\u8457\u7684\u8d21\u732e\u3002\u6b64\u5916\uff0c\u4f7f\u7528\u57fa\u4e8e\u80fd\u91cf\u7684\u5e8f\u5217\u8bbe\u8ba1\u6a21\u5757\u76f8\u6bd4\u81ea\u56de\u5f52\u6a21\u578b\uff0c\u4e5f\u80fd\u663e\u8457\u63d0\u5347\u5e8f\u5217\u8bbe\u8ba1\u7684\u6027\u80fd\u3002<\/p>\n

Case study\uff1a\u86cb\u767d\u8d28\u7ed3\u6784\u300c\u63d2\u503c\u300d<\/strong><\/p>\n

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

\u56fe 5\uff1a\u4ece all beta-sheets \u7ed3\u6784\u5230 all alpha-helices \u7ed3\u6784\u7684\u6e10\u53d8\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n

\u5728\u56fe\u50cf\u751f\u6210\u9886\u57df\uff0c\u4eba\u8138\u56fe\u7247\u63d2\u503c\/\u6e10\u53d8\u662f\u751f\u6210\u6a21\u578b\u6bd4\u8f83\u7ecf\u5178\u7684\u5e94\u7528\u3002\u4f5c\u8005\u4e5f\u5c1d\u8bd5\u5229\u7528 CarbonNovo \u8fdb\u884c\u86cb\u767d\u8d28\u7ed3\u6784\u7684\u63d2\u503c\u3002<\/p>\n

\u56fe 5 \u5c55\u793a\u4e86\u4e00\u4e2a\u4ee3\u8868\u4f8b\u5b50\uff0c\u968f\u7740\u5728\u9690\u7a7a\u95f4\u9010\u6e10\u589e\u52a0 all alpha-helices \u7ed3\u6784\u5411\u91cf\u7684\u6743\u91cd\uff0c\u751f\u6210\u7684 all beta-sheets \u7ed3\u6784\u4f1a\u9010\u6e10\u8fc7\u6e21\u5230 all alpha-helices \u7ed3\u6784\u3002<\/p>\n

\u8fd9\u662f\u9886\u57df\u5185\u7b2c\u4e00\u4e2a\u5173\u4e8e\u86cb\u767d\u8d28\u7ed3\u6784\u7684\u63d2\u503c\u5b9e\u9a8c\uff0c\u4e5f\u4f53\u73b0\u4e86 CarbonNovo \u5b66\u4e60\u5230\u7684\u86cb\u767d\u8d28\u9690\u7a7a\u95f4\u6bd4\u8f83\u7d27\u81f4\u3002<\/p>\n

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

\u6700\u540e\u4f5c\u8005\u6307\u51fa\uff0c\u867d\u7136 CarbonNovo \u4e3b\u8981\u4fa7\u91cd\u4e8e\u86cb\u767d\u8d28\u5355\u4f53\u8bbe\u8ba1\uff0c\u4f46\u5b83\u4e5f\u53ef\u4ee5\u5f88\u5bb9\u6613\u88ab\u6269\u5c55\u5230\u86cb\u767d\u8d28\u590d\u5408\u7269\u8bbe\u8ba1\u548c\u6761\u4ef6\u8bbe\u8ba1\uff0c\u5982\u591a\u80bd\u8bbe\u8ba1\u3001\u6297\u4f53\u8bbe\u8ba1\u7b49\u3002<\/p>\n

\u4f5c\u8005\u56e2\u961f\u76ee\u524d\u5728\u8ddf\u751f\u7269\u5b9e\u9a8c\u56e2\u961f\u5408\u4f5c\uff0c\u901a\u8fc7\u6e7f\u5b9e\u9a8c\u7684\u65b9\u5f0f\u9a8c\u8bc1 CarbonNovo \u8bbe\u8ba1\u7684\u86cb\u767d\u8d28\u3002<\/p>\n

\u4f5c\u8005\u6240\u5728 CarbonMatrix \u56e2\u961f\uff0c\u957f\u671f\u81f4\u529b\u4e8e AI \u86cb\u767d\u8d28\u8bbe\u8ba1\u548c AI \u836f\u7269\u8bbe\u8ba1\uff0c\u6b63\u5728\u5efa\u7acb\u751f\u7269\u5927\u5206\u5b50\u7ed3\u6784\u8bbe\u8ba1\u548c\u9884\u6d4b\u7684\u7edf\u4e00\u751f\u6210\u6a21\u578b\u3002<\/p>\n

\u5176\u7814\u7a76\u6210\u679c\u591a\u6b21\u53d1\u8868\u5728 ICML\u3001NeurIPS \u7b49\u9876\u7ea7\u673a\u5668\u5b66\u4e60\u4f1a\u8bae\u548c\u00a0Nature Machine Intelligence\u3001Nature Communications \u7b49\u9876\u7ea7\u5b66\u672f\u671f\u520a\u4e0a\uff0c\u76ee\u524d\u4e5f\u5728\u548c\u751f\u7269\u5b9e\u9a8c\u5ba4\u5408\u4f5c\uff0c\u79ef\u6781\u63a8\u52a8 AI \u6a21\u578b\u5728\u836f\u7269\u8bbe\u8ba1\u9886\u57df\u7684\u4ea7\u4e1a\u5316\u843d\u5730\u3002<\/p>\n

\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/openreview.net\/pdf?id=FSxTEvuFa7\u00a0<\/em><\/section>\n
\u4ee3\u7801\u94fe\u63a5\uff1ahttps:\/\/github.com\/zhanghaicang\/carbonmatrix_public<\/em><\/section>\n
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<\/p>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n

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