{"id":5109,"date":"2024-11-18T12:10:29","date_gmt":"2024-11-18T04:10:29","guid":{"rendered":"https:\/\/nullthought.net\/?p=5109"},"modified":"2024-11-18T12:10:31","modified_gmt":"2024-11-18T04:10:31","slug":"boltz-1%ef%bc%9a%e8%83%bd%e5%a4%9f%e8%be%be%e5%88%b0alphafold3%e7%b2%be%e5%ba%a6%e7%9a%84%e7%94%9f%e7%89%a9%e5%88%86%e5%ad%90%e5%bc%80%e6%ba%90%e5%bb%ba%e6%a8%a1%e5%b7%a5%e5%85%b7","status":"publish","type":"post","link":"https:\/\/nullthought.net\/?p=5109","title":{"rendered":"Boltz-1\uff1a\u80fd\u591f\u8fbe\u5230AlphaFold3\u7cbe\u5ea6\u7684\u751f\u7269\u5206\u5b50\u5f00\u6e90\u5efa\u6a21\u5de5\u5177"},"content":{"rendered":"\n<p class=\"wp-block-paragraph\">\u8bba\u6587<strong><a href=\"https:\/\/gcorso.github.io\/assets\/boltz1.pdf\" target=\"_blank\" rel=\"noreferrer noopener\">Boltz-1: Democratizing Biomolecular Interaction Modeling<\/a><\/strong>\uff08\u300aBoltz-1: \u6c11\u4e3b\u5316\u751f\u7269\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u5efa\u6a21\u300b\uff09\u4ecb\u7ecd\u4e86\u4e00\u79cd\u540d\u4e3aBoltz-1\u7684\u5f00\u6e90\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b\uff0c\u7528\u4e8e\u9884\u6d4b\u751f\u7269\u5206\u5b50\u590d\u5408\u7269\u7684\u4e09\u7ef4\u7ed3\u6784\u3002Boltz-1\u4f5c\u4e3a\u9996\u4e2a\u8fbe\u5230AlphaFold3\u7cbe\u5ea6\u5e76\u5b8c\u5168\u5f00\u6e90\u7684\u6a21\u578b\uff0c\u901a\u8fc7\u67b6\u6784\u521b\u65b0\u3001\u6570\u636e\u4f18\u5316\u548c\u63a8\u7406\u6d41\u7a0b\u7684\u6539\u8fdb\uff0c\u663e\u8457\u964d\u4f4e\u4e86\u751f\u7269\u5206\u5b50\u5efa\u6a21\u7684\u95e8\u69db\uff0c\u4f7f\u5176\u80fd\u591f\u88ab\u66f4\u5e7f\u6cdb\u7684\u7814\u7a76\u7fa4\u4f53\u4f7f\u7528\u3002Boltz-1\u7684\u5f00\u653e\u6e90\u7801\u3001\u6a21\u578b\u6743\u91cd\u53ca\u6570\u636e\u96c6\uff0c\u4e3a\u751f\u7269\u4fe1\u606f\u5b66\u548c\u7ed3\u6784\u751f\u7269\u5b66\u7684\u7814\u7a76\u63d0\u4f9b\u4e86\u5f3a\u5927\u7684\u5de5\u5177\uff0c\u6781\u5927\u5730\u4fc3\u8fdb\u4e86\u751f\u7269\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u7684\u7814\u7a76\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1\u7684\u53d1\u5e03\u6807\u5fd7\u7740\u751f\u7269\u5206\u5b50\u5efa\u6a21\u5de5\u5177\u7684\u6c11\u4e3b\u5316\uff0c\u672a\u6765\u7814\u7a76\u4eba\u5458\u53ef\u4ee5\u57fa\u4e8eBoltz-1\u8fdb\u884c\u8fdb\u4e00\u6b65\u7684\u6539\u8fdb\u548c\u521b\u65b0\uff0c\u52a0\u901f\u836f\u7269\u8bbe\u8ba1\u548c\u7ed3\u6784\u751f\u7269\u5b66\u9886\u57df\u7684\u7a81\u7834\uff0c\u63a8\u52a8\u5bf9\u751f\u7269\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u7684\u6df1\u5165\u7406\u89e3\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u8bba\u6587\u4f5c\u8005\u4e3aJeremy Wohlwend, Gabriele Corso, Saro Passaro, Mateo Reveiz, Ken Leidal, Wojtek Swiderski, Tally Portnoi, Itamar Chinn, Jacob Silterra, Tommi Jaakkola , Regina Barzilay\uff0c\u6765\u81eaMIT\u548c<a href=\"https:\/\/genesistherapeutics.ai\/\" target=\"_blank\" rel=\"noreferrer noopener\">Genesis Therapeutics<\/a>\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"777\" height=\"389\" src=\"https:\/\/nullthought.net\/wp-content\/uploads\/2024\/11\/image-15.png\" alt=\"\" class=\"wp-image-5110\" srcset=\"https:\/\/nullthought.net\/wp-content\/uploads\/2024\/11\/image-15.png 777w, https:\/\/nullthought.net\/wp-content\/uploads\/2024\/11\/image-15-300x150.png 300w, https:\/\/nullthought.net\/wp-content\/uploads\/2024\/11\/image-15-768x384.png 768w\" sizes=\"auto, (max-width: 777px) 100vw, 777px\" \/><figcaption class=\"wp-element-caption\"><strong><a href=\"https:\/\/gcorso.github.io\/assets\/boltz1.pdf\" target=\"_blank\" rel=\"noreferrer noopener\">Boltz-1: Democratizing Biomolecular Interaction Modeling<\/a><\/strong><\/figcaption><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u4ee5\u4e0b\u4e3a\u8bba\u6587\u6982\u8981\u5185\u5bb9\u4ecb\u7ecd\uff1a<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">1. \u5f15\u8a00\u4e0e\u80cc\u666f<\/h4>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1\u7684\u7814\u7a76\u80cc\u666f\u6d89\u53ca\u751f\u7269\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u5728\u836f\u7269\u53d1\u73b0\u3001\u86cb\u767d\u8d28\u8bbe\u8ba1\u7b49\u9886\u57df\u7684\u91cd\u8981\u6027\u3002\u4f20\u7edf\u4e0a\uff0c\u9884\u6d4b\u751f\u7269\u5206\u5b50\u590d\u5408\u7269\u7684\u4e09\u7ef4\u7ed3\u6784\u662f\u4e00\u9879\u590d\u6742\u4e14\u8ba1\u7b97\u5bc6\u96c6\u7684\u4efb\u52a1\u3002<a href=\"https:\/\/nullthought.net\/?p=4819\" target=\"_blank\" rel=\"noreferrer noopener\">AlphaFold2\u5f00\u542f\u4e86\u5355\u94fe\u86cb\u767d\u8d28\u7ed3\u6784\u9884\u6d4b\u7684\u65b0\u65f6\u4ee3\uff0c\u800c\u540e\u7eed\u7684AlphaFold3\u5728\u9884\u6d4b\u4efb\u610f\u751f\u7269\u5206\u5b50\u590d\u5408\u7269\u7684\u7cbe\u5ea6\u4e0a\u8fbe\u5230\u4e86\u65b0\u7684\u9ad8\u5ea6<\/a>\u3002\u7136\u800c\uff0cAlphaFold3\u7684\u95ed\u6e90\u7279\u6027\u4ee5\u53ca\u5176\u5bf9\u786c\u4ef6\u8d44\u6e90\u7684\u9ad8\u9700\u6c42\uff0c\u9650\u5236\u4e86\u5176\u5728\u5b66\u672f\u754c\u548c\u5de5\u4e1a\u754c\u7684\u5e7f\u6cdb\u5e94\u7528\u3002\u56e0\u6b64\uff0cBoltz-1\u7684\u8bbe\u8ba1\u521d\u8877\u662f\u901a\u8fc7\u5f00\u6e90\u548c\u67b6\u6784\u4f18\u5316\uff0c\u4f7f\u5f97\u8fd9\u79cd\u9ad8\u7cbe\u5ea6\u7684\u7ed3\u6784\u9884\u6d4b\u5de5\u5177\u80fd\u591f\u88ab\u66f4\u591a\u7684\u7814\u7a76\u4eba\u5458\u548c\u673a\u6784\u6240\u4f7f\u7528\uff0c\u4ee5\u63a8\u52a8\u5168\u7403\u751f\u7269\u5206\u5b50\u5efa\u6a21\u7684\u8fdb\u6b65\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1\u4e0d\u4ec5\u5ef6\u7eed\u4e86AlphaFold\u7cfb\u5217\u7684\u57fa\u672c\u67b6\u6784\uff0c\u8fd8\u5728\u6a21\u578b\u6548\u7387\u3001\u6570\u636e\u5904\u7406\u3001\u63a8\u7406\u7cbe\u5ea6\u7b49\u65b9\u9762\u505a\u51fa\u4e86\u8bf8\u591a\u521b\u65b0\u3002\u8bba\u6587\u4e2d\u660e\u786e\u6307\u51fa\uff0cBoltz-1\u7684\u76ee\u6807\u662f\u201c\u6c11\u4e3b\u5316\u201d\u751f\u7269\u5206\u5b50\u5efa\u6a21\uff0c\u5373\u4f7f\u6709\u9650\u8d44\u6e90\u7684\u56e2\u961f\u4e5f\u80fd\u5229\u7528\u8fd9\u4e00\u5f3a\u5927\u7684\u5de5\u5177\u3002\u8fd9\u79cd\u5f00\u653e\u6027\u548c\u5e7f\u6cdb\u53ef\u8bbf\u95ee\u6027\u4e3a\u751f\u7269\u4fe1\u606f\u5b66\u548c\u7ed3\u6784\u751f\u7269\u5b66\u7684\u7814\u7a76\u63d0\u4f9b\u4e86\u65b0\u7684\u53ef\u80fd\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">2. \u6570\u636e\u5904\u7406\u7ba1\u9053<\/h4>\n\n\n\n<h5 class=\"wp-block-heading\">2.1 \u6570\u636e\u6765\u6e90\u4e0e\u5904\u7406<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1\u5728\u8bad\u7ec3\u4e2d\u4f7f\u7528\u4e86\u622a\u81f32021\u5e749\u670830\u65e5\u53d1\u5e03\u7684\u6240\u6709PDB\u7ed3\u6784\uff0c\u5206\u8fa8\u7387\u81f3\u5c11\u4e3a9\u00c5\u3002\u8fd9\u4e0eAlphaFold3\u76f8\u540c\uff0c\u786e\u4fdd\u4e86\u6570\u636e\u7684\u4e00\u81f4\u6027\uff0c\u4f7f\u5f97\u4e24\u8005\u4e4b\u95f4\u7684\u6027\u80fd\u6bd4\u8f83\u5177\u6709\u53ef\u6bd4\u6027\u3002\u6570\u636e\u6765\u6e90\u5305\u62ec\u86cb\u767d\u8d28\u6570\u636e\u94f6\u884c\uff08PDB\uff09\uff0c\u5176\u4e2d\u6bcf\u4e2a\u591a\u805a\u4f53\u94fe\u7684\u53c2\u8003\u5e8f\u5217\u901a\u8fc7\u5bf9\u9f50\u7b97\u6cd5\u5bf9\u6b8b\u57fa\u8fdb\u884c\u4e86\u5339\u914d\uff0c\u5e76\u4f7f\u7528\u4e86RDKit\u7684ETKDGv3\u7b97\u6cd5\u6765\u751f\u6210\u5c0f\u5206\u5b50\u7684\u6784\u8c61\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1\u5728\u8f93\u5165\u6570\u636e\u4e2d\u4e0d\u5305\u542b\u6a21\u677f\u6570\u636e\uff0c\u8ba4\u4e3a\u8fd9\u4e9b\u6a21\u677f\u5bf9\u5927\u578b\u6a21\u578b\u7684\u5f71\u54cd\u5fae\u4e4e\u5176\u5fae\u3002\u76f8\u53cd\uff0cBoltz-1\u901a\u8fc7\u591a\u5e8f\u5217\u6bd4\u5bf9\uff08MSA\uff09\u3001\u5c0f\u5206\u5b50\u7684\u7b11\u8868\u8fbe\u5f0f\uff08SMILES\uff09\u4ee5\u53ca\u57fa\u56e0\u7ec4\u5e8f\u5217\u6765\u8868\u793a\u86cb\u767d\u8d28\u3001\u914d\u4f53\u548c\u6838\u9178\uff0c\u8fd9\u4e9b\u8f93\u5165\u88ab\u8fdb\u4e00\u6b65\u7528\u4e8e\u7ed3\u6784\u9884\u6d4b\u3002<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">2.2 \u9a8c\u8bc1\u548c\u6d4b\u8bd5\u96c6\u7684\u7b56\u5212<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1\u91c7\u7528\u4e0eAlphaFold3\u7c7b\u4f3c\u7684\u9a8c\u8bc1\u548c\u6d4b\u8bd5\u96c6\u5212\u5206\u7b56\u7565\uff0c\u901a\u8fc7MMseqs\u7684easy-cluster\u547d\u4ee4\u6839\u636e\u5e8f\u5217\u540c\u4e00\u6027\u5bf9\u86cb\u767d\u8d28\u5e8f\u5217\u8fdb\u884c\u805a\u7c7b\u3002\u4e3a\u4e86\u907f\u514d\u6570\u636e\u6cc4\u9732\uff0c\u6240\u6709\u8bad\u7ec3\u96c6\u4e2d\u7684\u5e8f\u5217\u88ab\u6392\u9664\u5728\u9a8c\u8bc1\u548c\u6d4b\u8bd5\u96c6\u4e4b\u5916\u3002\u6700\u7ec8\uff0c\u8bad\u7ec3\u96c6\u3001\u9a8c\u8bc1\u96c6\u548c\u6d4b\u8bd5\u96c6\u5206\u522b\u6db5\u76d6\u4e861728\u4e2a\u3001553\u4e2a\u548c593\u4e2a\u7ed3\u6784\u3002\u8fd9\u79cd\u4e25\u683c\u7684\u6570\u636e\u5212\u5206\u786e\u4fdd\u4e86\u6a21\u578b\u5728\u5e7f\u6cdb\u751f\u7269\u5206\u5b50\u4e0a\u7684\u6cdb\u5316\u80fd\u529b\u3002<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">2.3 \u5bc6\u96c6\u7684MSA\u914d\u5bf9\u7b97\u6cd5<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">\u4e3a\u4e86\u6355\u6349\u591a\u805a\u4f53\u86cb\u767d\u8d28\u590d\u5408\u7269\u4e2d\u8fdb\u5316\u5171\u751f\u7684\u6c28\u57fa\u9178\u5bf9\uff0cBoltz-1\u63d0\u51fa\u4e86\u4e00\u79cd\u6539\u8fdb\u7684MSA\u914d\u5bf9\u7b97\u6cd5\uff0c\u8be5\u7b97\u6cd5\u5229\u7528\u5206\u7c7b\u5b66\u4fe1\u606f\u4fdd\u6301MSA\u7684\u5bc6\u5ea6\uff0c\u540c\u65f6\u5728\u914d\u5bf9\u4fe1\u53f7\u548c\u5e8f\u5217\u5197\u4f59\u4e4b\u95f4\u5bfb\u627e\u5e73\u8861\u3002\u8fd9\u79cd\u6539\u8fdb\u7684\u914d\u5bf9\u65b9\u6cd5\u5e2e\u52a9\u6a21\u578b\u66f4\u597d\u5730\u5904\u7406\u86cb\u767d\u8d28-\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\u9884\u6d4b\u7684\u6311\u6218\u3002<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">2.4 \u7edf\u4e00\u88c1\u526a\u7b97\u6cd5<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1\u5f15\u5165\u4e86\u4e00\u79cd\u65b0\u7684\u7edf\u4e00\u88c1\u526a\u7b97\u6cd5\uff0c\u901a\u8fc7\u5728\u7a7a\u95f4\u88c1\u526a\u548c\u8fde\u7eed\u88c1\u526a\u4e4b\u95f4\u8fdb\u884c\u63d2\u503c\uff0c\u4f7f\u5f97\u6a21\u578b\u5728\u8bad\u7ec3\u65f6\u80fd\u63a5\u6536\u5230\u591a\u6837\u5316\u7684\u88c1\u526a\u7b56\u7565\u4fe1\u53f7\u3002\u5728\u5177\u4f53\u5b9e\u73b0\u4e0a\uff0c\u88c1\u526a\u7b97\u6cd5\u901a\u8fc7\u5b9a\u4e49\u90bb\u57df\uff08neighborhood\uff09\u6765\u5b9e\u73b0\uff0c\u8fd9\u4e9b\u90bb\u57df\u56f4\u7ed5\u7279\u5b9a\u7684\u4e2d\u5fc3\u6807\u8bb0\u589e\u91cf\u5730\u6dfb\u52a0\u5230\u88c1\u526a\u533a\u57df\u3002\u8be5\u7b97\u6cd5\u786e\u4fdd\u4e86\u6bcf\u6b21\u8bad\u7ec3\u6837\u672c\u4e2d\u7684\u7ed3\u6784\u88c1\u526a\u90fd\u5177\u6709\u4e00\u5b9a\u7684\u968f\u673a\u6027\u548c\u591a\u6837\u6027\uff0c\u4ece\u800c\u63d0\u9ad8\u6a21\u578b\u7684\u6cdb\u5316\u80fd\u529b\u3002<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">2.5 \u7ed3\u5408\u4f4d\u70b9\u7684\u6761\u4ef6\u5316<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1\u63d0\u51fa\u4e86\u4e00\u79cd\u7a33\u5065\u7684\u7ed3\u5408\u4f4d\u70b9\u6761\u4ef6\u5316\u65b9\u6cd5\uff0c\u4ee5\u89e3\u51b3\u5b9e\u9645\u5e94\u7528\u4e2d\u7528\u6237\u5bf9\u7ed3\u5408\u4f4d\u70b9\u4e86\u89e3\u4e0d\u8db3\u7684\u95ee\u9898\u3002\u4e0eAlphaFold3\u7684\u8bbe\u8ba1\u4e0d\u540c\uff0cBoltz-1\u4fdd\u7559\u4e86\u5355\u4e00\u7684\u7edf\u4e00\u6a21\u578b\uff0c\u5728\u8bad\u7ec3\u8fc7\u7a0b\u4e2d\u670930%\u7684\u8fed\u4ee3\u4e2d\u968f\u673a\u9009\u62e9\u7ed3\u5408\u4f4d\u70b9\u4fe1\u606f\u3002\u8be5\u4fe1\u606f\u901a\u8fc7\u51e0\u4f55\u5206\u5e03\u9009\u62e9\u4e00\u90e8\u5206\u7ed3\u5408\u4f4d\u70b9\u6b8b\u57fa\uff0c\u7136\u540e\u5c06\u5176\u7f16\u7801\u4e3a\u989d\u5916\u7684\u7279\u5f81\uff0c\u8fd9\u4f7f\u5f97\u6a21\u578b\u5728\u63a8\u7406\u65f6\u53ef\u4ee5\u66f4\u597d\u5730\u5904\u7406\u90e8\u5206\u7ed3\u5408\u4f4d\u70b9\u5df2\u77e5\u7684\u60c5\u51b5\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">3. \u6a21\u578b\u67b6\u6784\u4e0e\u8bad\u7ec3<\/h4>\n\n\n\n<h5 class=\"wp-block-heading\">3.1 \u6a21\u578b\u67b6\u6784\u4fee\u6539<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1\u7684\u6a21\u578b\u67b6\u6784\u5efa\u7acb\u5728AlphaFold3\u7684\u57fa\u7840\u4e0a\uff0c\u4f46\u5728\u4ee5\u4e0b\u65b9\u9762\u505a\u4e86\u91cd\u8981\u6539\u8fdb\uff1a<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>MSA\u6a21\u5757\u91cd\u6392<\/strong>\uff1a\u539f\u672c\u7684AlphaFold3\u67b6\u6784\u4e2d\uff0c\u5355\u5e8f\u5217\u548c\u5e8f\u5217\u5bf9\u7684\u8868\u793a\u662f\u6309\u56fa\u5b9a\u987a\u5e8f\u66f4\u65b0\u7684\uff0cBoltz-1\u5219\u8c03\u6574\u4e86\u8fd9\u4e00\u987a\u5e8f\uff0c\u4f7f\u5f97MSA\u7684\u5355\u5e8f\u5217\u66f4\u65b0\u53ef\u4ee5\u66f4\u5feb\u5730\u4f20\u9012\u5230\u5e8f\u5217\u5bf9\u7684\u8868\u793a\u4e2d\u3002<\/li>\n\n\n\n<li><strong>\u53d8\u538b\u5668\u5c42\u7684\u8c03\u6574<\/strong>\uff1aAlphaFold3\u4e2d\u7684\u53d8\u538b\u5668\u5c42\u5728\u8fdb\u884c\u6ce8\u610f\u529b\u504f\u7f6e\u548c\u6761\u4ef6\u8f6c\u6362\u5757\u64cd\u4f5c\u65f6\uff0c\u6ca1\u6709\u4f7f\u7528\u6b8b\u5dee\u8fde\u63a5\uff0c\u8fd9\u4f7f\u5f97\u53cd\u5411\u4f20\u64ad\u53ef\u80fd\u66f4\u52a0\u56f0\u96be\u3002Boltz-1\u6539\u8fdb\u4e86\u8fd9\u4e00\u70b9\uff0c\u589e\u52a0\u4e86\u6b8b\u5dee\u8fde\u63a5\uff0c\u4f7f\u5f97\u6a21\u578b\u5728\u6df1\u5c42\u6b21\u7684\u8bad\u7ec3\u8fc7\u7a0b\u4e2d\u80fd\u591f\u4fdd\u6301\u68af\u5ea6\u7684\u6709\u6548\u4f20\u64ad\u3002<\/li>\n<\/ul>\n\n\n\n<h5 class=\"wp-block-heading\">3.2 Kabsch\u6269\u6563\u63d2\u503c<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">\u5728\u8bad\u7ec3\u8fc7\u7a0b\u4e2d\uff0cBoltz-1\u91c7\u7528\u4e86\u57fa\u4e8eKabsch\u7b97\u6cd5\u7684\u521a\u6027\u5bf9\u9f50\u63d2\u503c\u65b9\u6cd5\u3002AlphaFold3\u4f7f\u7528\u521a\u6027\u5bf9\u9f50\u6765\u51cf\u5c11\u53bb\u566a\u635f\u5931\u7684\u53d8\u5316\uff0c\u4f46\u8fd9\u79cd\u5bf9\u9f50\u672c\u8eab\u53ef\u80fd\u4f1a\u5bfc\u81f4\u63a8\u7406\u9636\u6bb5\u7684\u8bef\u5dee\u79ef\u7d2f\u3002Boltz-1\u901a\u8fc7\u5728\u6bcf\u4e00\u6b65\u7684\u6269\u6563\u63d2\u503c\u540e\u8fdb\u884c\u521a\u6027\u5bf9\u9f50\uff0c\u4fdd\u8bc1\u63d2\u503c\u7ed3\u6784\u6bd4\u566a\u58f0\u7ed3\u6784\u66f4\u63a5\u8fd1\u53bb\u566a\u6837\u672c\uff0c\u4ece\u800c\u63d0\u9ad8\u4e86\u6a21\u578b\u7684\u7a33\u5b9a\u6027\u3002<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">3.3 \u7f6e\u4fe1\u5ea6\u6a21\u578b<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1\u5bf9\u7f6e\u4fe1\u5ea6\u6a21\u578b\u7684\u8bbe\u8ba1\u4e0eAlphaFold3\u4e0d\u540c\u3002Boltz-1\u7684\u7f6e\u4fe1\u5ea6\u6a21\u578b\u4e0d\u518d\u53ea\u662f\u56db\u4e2aPairFormer\u5c42\uff0c\u800c\u662f\u5305\u542b\u4e86\u6a21\u578b\u4e3b\u5e72\u7684\u6240\u6709\u7ec4\u4ef6\uff0c\u5e76\u4e14\u4ee5\u8bad\u7ec3\u597d\u7684\u4e3b\u5e72\u6743\u91cd\u8fdb\u884c\u521d\u59cb\u5316\u3002\u6a21\u578b\u5728\u63a8\u7406\u8fc7\u7a0b\u4e2d\u96c6\u6210\u4e86\u6bcf\u4e00\u6b65\u6269\u6563\u540e\u7684\u8868\u793a\uff0c\u901a\u8fc7\u65f6\u95f4\u6761\u4ef6\u5316\u7684\u9012\u5f52\u5757\u805a\u5408\u8fd9\u4e9b\u8868\u793a\uff0c\u4ee5\u63d0\u9ad8\u9884\u6d4b\u7684\u53ef\u9760\u6027\u3002<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">3.4 \u6a21\u578b\u4f18\u5316<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1\u5728\u4ee5\u4e0b\u51e0\u4e2a\u65b9\u9762\u8fdb\u884c\u4e86\u6a21\u578b\u4f18\u5316\u4ee5\u63d0\u9ad8\u8ba1\u7b97\u6548\u7387\uff1a<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>\u5e8f\u5217\u5c40\u90e8\u539f\u5b50\u8868\u793a<\/strong>\uff1aBoltz-1\u5bf9\u5e8f\u5217\u5c40\u90e8\u539f\u5b50\u7684\u6ce8\u610f\u529b\u8ba1\u7b97\u8fdb\u884c\u4e86\u9884\u5904\u7406\uff0c\u4f7f\u5f97\u6ce8\u610f\u529b\u64cd\u4f5c\u53ef\u4ee5\u5728\u7a00\u758f\u7684\u5757\u4e2d\u5e76\u884c\u6267\u884c\uff0c\u4ece\u800c\u663e\u8457\u63d0\u5347\u4e86\u8ba1\u7b97\u6548\u7387\u3002<\/li>\n\n\n\n<li><strong>\u6ce8\u610f\u529b\u504f\u7f6e\u5171\u4eab\u4e0e\u7f13\u5b58<\/strong>\uff1a\u53bb\u566a\u6a21\u578b\u4e2d\u7684\u6ce8\u610f\u529b\u504f\u7f6e\u548c\u4e2d\u95f4\u8868\u793a\u5e76\u4e0d\u4f9d\u8d56\u4e8e\u5177\u4f53\u7684\u8f93\u5165\u7ed3\u6784\u6216\u6269\u6563\u65f6\u95f4\uff0c\u56e0\u6b64Boltz-1\u5c06\u8fd9\u4e9b\u8ba1\u7b97\u63d0\u524d\u5e76\u5728\u6240\u6709\u6269\u6563\u6b65\u9aa4\u4e2d\u5171\u4eab\uff0c\u4ece\u800c\u5927\u5e45\u964d\u4f4e\u4e86\u8ba1\u7b97\u5f00\u9500\u3002<\/li>\n<\/ul>\n\n\n\n<h4 class=\"wp-block-heading\">4. \u7ed3\u679c\u4e0e\u8bc4\u4f30<\/h4>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1\u5728\u591a\u6837\u5316\u7684\u6d4b\u8bd5\u96c6\u548cCASP15\u57fa\u51c6\u6570\u636e\u96c6\u4e0a\u8fdb\u884c\u4e86\u5168\u9762\u8bc4\u4f30\uff0c\u7ed3\u679c\u8868\u660e\uff1a<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>\u6574\u4f53\u6027\u80fd<\/strong>\uff1aBoltz-1\u5728\u6d4b\u8bd5\u96c6\u548cCASP15\u6570\u636e\u96c6\u4e0a\u7684\u4e2d\u4f4dLDDT\u548c\u4e2d\u4f4dTM\u8bc4\u5206\u4e0eChai-1\u76f8\u5f53\uff0c\u8fd9\u8868\u660e\u6a21\u578b\u5728\u9884\u6d4b\u901a\u7528\u751f\u7269\u5206\u5b50\u7ed3\u6784\u65b9\u9762\u5177\u5907\u4e86\u826f\u597d\u7684\u7cbe\u5ea6\u3002<\/li>\n\n\n\n<li><strong>\u86cb\u767d\u8d28-\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528<\/strong>\uff1a\u5728\u86cb\u767d\u8d28-\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\u9884\u6d4b\u4e2d\uff0cBoltz-1\u5728CASP15\u6570\u636e\u96c6\u4e0a\u7684\u8868\u73b0\u4f18\u4e8eChai-1\u3002<\/li>\n\n\n\n<li><strong>\u86cb\u767d\u8d28-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528<\/strong>\uff1aBoltz-1\u5728CASP15\u4e2d\u8868\u73b0\u51fa\u663e\u8457\u4f18\u52bf\uff0c\u5c24\u5176\u662f\u5728\u914d\u4f53\u7ed3\u5408\u4f4d\u70b9\u7684\u9884\u6d4b\u4e2d\uff0c\u663e\u793a\u4e86\u8f83\u5f3a\u7684\u6cdb\u5316\u80fd\u529b\u3002<\/li>\n<\/ul>\n\n\n\n<p class=\"wp-block-paragraph\">\u8fd9\u4e9b\u7ed3\u679c\u5c55\u793a\u4e86Boltz-1\u5728\u751f\u7269\u5206\u5b50\u7ed3\u6784\u9884\u6d4b\u7684\u591a\u4e2a\u91cd\u8981\u6307\u6807\u4e0a\u8fbe\u5230\u4e86\u5f53\u524d\u6700\u5148\u8fdb\u7684\u6c34\u5e73\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">5. \u5c40\u9650\u6027<\/h4>\n\n\n\n<p class=\"wp-block-paragraph\">\u5c3d\u7ba1Boltz-1\u5728\u591a\u9879\u57fa\u51c6\u6d4b\u8bd5\u4e2d\u8868\u73b0\u51fa\u8272\uff0c\u4f46\u6a21\u578b\u5728\u4e00\u4e9b\u590d\u6742\u7ed3\u6784\u9884\u6d4b\u4e2d\u51fa\u73b0\u4e86\u5e7b\u89c9\uff08hallucination\uff09\u95ee\u9898\uff0c\u4e3b\u8981\u8868\u73b0\u4e3a\u76f8\u540c\u7684\u5206\u5b50\u94fe\u88ab\u9884\u6d4b\u4e3a\u5b8c\u5168\u91cd\u53e0\u3002\u8fd9\u79cd\u73b0\u8c61\u53ef\u80fd\u7531\u4ee5\u4e0b\u539f\u56e0\u5f15\u8d77\uff1a<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>\u6570\u636e\u4e2d\u7684\u91cd\u53e0\u94fe\u548c\u914d\u4f53<\/strong>\uff1a\u8bad\u7ec3\u96c6\u4e2d\u5b58\u5728\u90e8\u5206\u91cd\u53e0\u7684\u914d\u4f53\uff0c\u53ef\u80fd\u4e3a\u6a21\u578b\u7684\u5b66\u4e60\u5e26\u6765\u4e86\u8bef\u5bfc\u6027\u4fe1\u53f7\u3002<\/li>\n\n\n\n<li><strong>\u8bad\u7ec3\u88c1\u526a\u5c3a\u5bf8\u4e0d\u8db3<\/strong>\uff1a\u7531\u4e8e\u8ba1\u7b97\u8d44\u6e90\u7684\u9650\u5236\uff0c\u6a21\u578b\u5728\u8bad\u7ec3\u4e2d\u4f7f\u7528\u7684\u88c1\u526a\u5c3a\u5bf8\u76f8\u5bf9\u8f83\u5c0f\uff0c\u96be\u4ee5\u6709\u6548\u6355\u6349\u5927\u578b\u590d\u6742\u7ed3\u6784\u7684\u5168\u5c40\u4e0a\u4e0b\u6587\u4fe1\u606f\u3002<\/li>\n<\/ul>\n\n\n\n<hr class=\"wp-block-separator has-alpha-channel-opacity\"\/>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1\uff1a<a href=\"https:\/\/jclinic.mit.edu\/boltz-1\/\" target=\"_blank\" rel=\"noreferrer noopener\">https:\/\/jclinic.mit.edu\/boltz-1\/<\/a><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Boltz-1 on GitHub\uff1a<a href=\"https:\/\/github.com\/jwohlwend\/boltz\" target=\"_blank\" rel=\"noreferrer noopener\">https:\/\/github.com\/jwohlwend\/boltz<\/a><\/p>\n\n\n\n<hr class=\"wp-block-separator has-alpha-channel-opacity\"\/>\n\n\n\n<h5 class=\"wp-block-heading\"><a href=\"https:\/\/genesistherapeutics.ai\/\" target=\"_blank\" rel=\"noreferrer noopener\">Genesis Therapeutics<\/a>\u516c\u53f8\u4ecb\u7ecd\uff1a<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">Genesis Therapeutics\u662f\u4e00\u5bb6\u4f4d\u4e8e\u7f8e\u56fd\u52a0\u5229\u798f\u5c3c\u4e9a\u5dde\u7684\u4eba\u5de5\u667a\u80fd\uff08AI\uff09\u5236\u836f\u521d\u521b\u516c\u53f8\uff0c\u6210\u7acb\u4e8e2019\u5e74\u3002\u516c\u53f8\u81f4\u529b\u4e8e\u5c06AI\u6280\u672f\u4e0e\u7269\u7406\u548c\u5316\u5b66\u77e5\u8bc6\u76f8\u7ed3\u5408\uff0c\u8bbe\u8ba1\u548c\u5f00\u53d1\u65b0\u578b\u5c0f\u5206\u5b50\u5019\u9009\u836f\u7269\uff0c\u4ee5\u6cbb\u7597\u4e25\u91cd\u548c\u8870\u5f31\u6027\u75be\u75c5\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Genesis Therapeutics\u7684\u76ee\u6807\u662f\u901a\u8fc7\u5176\u5148\u8fdb\u7684AI\u5e73\u53f0\uff0c\u89e3\u51b3\u4f20\u7edf\u836f\u7269\u53d1\u73b0\u65b9\u6cd5\u96be\u4ee5\u653b\u514b\u7684\u9776\u70b9\uff0c\u5f00\u53d1\u51fa\u9ad8\u6548\u3001\u9ad8\u9009\u62e9\u6027\u548c\u751f\u7269\u5229\u7528\u5ea6\u7684\u4e0b\u4e00\u4ee3\u7597\u6cd5\uff0c\u4e3a\u60a3\u8005\u5e26\u6765\u65b0\u7684\u5e0c\u671b\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Genesis Therapeutics\u5f00\u53d1\u4e86\u540d\u4e3aGEMS\uff08Genesis Exploration of Molecular Space\uff09\u7684AI\u5e73\u53f0\u3002\u8be5\u5e73\u53f0\u96c6\u6210\u4e86\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60\u7684\u9884\u6d4b\u6a21\u578b\u3001\u5206\u5b50\u6a21\u62df\u548c\u5316\u5b66\u611f\u77e5\u8bed\u8a00\u6a21\u578b\uff0c\u7528\u4e8e\u52a0\u901f\u548c\u4f18\u5316\u5c0f\u5206\u5b50\u836f\u7269\u7684\u53d1\u73b0\u3002\u5176\u4e2d\uff0cDynamic PotentialNet\u6a21\u578b\u901a\u8fc7\u5206\u5b50\u6a21\u62df\u548c\u5b9e\u9a8c\u6570\u636e\u8fdb\u884c\u8bad\u7ec3\uff0c\u5b66\u4e60\u5206\u5b50\u7ed3\u5408\u4eb2\u548c\u529b\u80cc\u540e\u7684\u7269\u7406\u76f8\u4e92\u4f5c\u7528\uff0c\u4ece\u800c\u57fa\u4e8e\u5206\u5b50\u76843D\u7ed3\u6784\u8fdb\u884c\u51c6\u786e\u9884\u6d4b\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Genesis Therapeutics\u4e0e\u591a\u5bb6\u5927\u578b\u5236\u836f\u516c\u53f8\u5efa\u7acb\u4e86\u5408\u4f5c\u5173\u7cfb\uff1a<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>\u793c\u6765\u516c\u53f8\uff08Eli Lilly\uff09\uff1a<\/strong> 2022\u5e745\u6708\uff0cGenesis\u4e0e\u793c\u6765\u8fbe\u6210\u5408\u4f5c\uff0c\u5229\u7528\u5176AI\u5e73\u53f0\uff0c\u9488\u5bf9\u591a\u4e2a\u6cbb\u7597\u9886\u57df\u7684\u591a\u8fbe5\u4e2a\u9776\u70b9\u53d1\u73b0\u521b\u65b0\u7597\u6cd5\u3002\u6839\u636e\u534f\u8bae\uff0cGenesis\u5c06\u83b7\u5f972000\u4e07\u7f8e\u5143\u7684\u9884\u4ed8\u6b3e\uff0c\u5e76\u6709\u8d44\u683c\u83b7\u5f97\u9ad8\u8fbe6.7\u4ebf\u7f8e\u5143\u7684\u91cc\u7a0b\u7891\u4ed8\u6b3e\u3002<\/li>\n\n\n\n<li><strong>\u5409\u5229\u5fb7\u79d1\u5b66\uff08Gilead Sciences\uff09\uff1a<\/strong> 2024\u5e749\u6708\uff0cGenesis\u4e0e\u5409\u5229\u5fb7\u5ba3\u5e03\u8fbe\u6210\u6218\u7565\u5408\u4f5c\uff0c\u5171\u540c\u53d1\u73b0\u548c\u5f00\u53d1\u8de8\u591a\u4e2a\u9776\u70b9\u7684\u65b0\u578b\u5c0f\u5206\u5b50\u7597\u6cd5\u3002\u6b64\u6b21\u5408\u4f5c\u5c06\u90e8\u7f72Genesis\u7684GEMS\u5e73\u53f0\uff0c\u4ee5\u534f\u52a9\u751f\u6210\u548c\u4f18\u5316\u5409\u5229\u5fb7\u6240\u9009\u9776\u70b9\u7684\u5206\u5b50\u3002<\/li>\n<\/ul>\n\n\n\n<p class=\"wp-block-paragraph\">Genesis Therapeutics\u7531Evan Feinberg\u535a\u58eb\u548cBen 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