{"id":35708,"date":"2024-12-30T05:00:18","date_gmt":"2024-12-29T21:00:18","guid":{"rendered":"https:\/\/17aitech.com\/?p=35708"},"modified":"2024-12-30T05:00:18","modified_gmt":"2024-12-29T21:00:18","slug":"%e5%8e%9f%e5%ad%90%e3%80%81%e5%88%86%e5%ad%90%e3%80%81%e5%a4%8d%e5%90%88%e7%89%a9%e7%ba%a7%e6%80%a7%e8%b4%a8%e9%a2%84%e6%b5%8b%e5%9d%87%e6%9c%80%e4%bd%b3%ef%bc%8c%e6%b8%85%e5%8d%8e%e5%88%86%e5%ad%90","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=35708","title":{"rendered":"\u539f\u5b50\u3001\u5206\u5b50\u3001\u590d\u5408\u7269\u7ea7\u6027\u8d28\u9884\u6d4b\u5747\u6700\u4f73\uff0c\u6e05\u534e\u5206\u5b50\u9884\u8bad\u7ec3\u6846\u67b6\u767bNature\u5b50\u520a"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-09-20-2\" target=\"_blank\">\u539f\u5b50\u3001\u5206\u5b50\u3001\u590d\u5408\u7269\u7ea7\u6027\u8d28\u9884\u6d4b\u5747\u6700\u4f73\uff0c\u6e05\u534e\u5206\u5b50\u9884\u8bad\u7ec3\u6846\u67b6\u767bNature\u5b50\u520a<\/a><\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-117aa009323e93655a910467de2757c5.jpeg\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-117aa009323e93655a910467de2757c5.jpeg\"><\/a><\/p>\n<p>\u7f16\u8f91 | KX<\/p>\n<p>AI \u5df2\u5e7f\u6cdb\u7528\u4e8e<mark data-type=\"tech_tasks\" data-id=\"f0592cde-aa36-49b1-b02a-8ceb6e5c1da0\">\u836f\u7269\u53d1\u73b0<\/mark>\u548c\u6750\u6599\u8bbe\u8ba1\u4e2d\u7684\u5206\u5b50\u7b5b\u9009\u3002\u5f53\u524d\u7684\u81ea\u76d1\u7763\u5206\u5b50\u9884\u8bad\u7ec3\u65b9\u6cd5\u5f80\u5f80\u5ffd\u7565\u4e86\u5206\u5b50\u7684\u57fa\u672c\u5316\u5b66\u7279\u6027\u548c\u7269\u7406\u539f\u7406\u3002<\/p>\n<p>\u4e3a\u4e86\u89e3\u51b3\u8fd9\u4e2a\u95ee\u9898\uff0c\u6765\u81ea<mark data-type=\"institutions\" data-id=\"4349d6b9-40ff-4e23-a237-f9ace91c6c81\">\u6e05\u534e\u5927\u5b66<\/mark>\u7684\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86\u4e00\u79cd\u79f0\u4e3a\u5206\u6570\u53bb\u566a\uff08Fractional denoising\uff0cFrad\uff09\u7684\u5206\u5b50\u9884\u8bad\u7ec3\u6846\u67b6\uff0c\u4ee5\u5b66\u4e60\u6709\u6548\u7684\u5206\u5b50\u8868\u793a\u3002\u901a\u8fc7\u8fd9\u79cd\u65b9\u5f0f\uff0c\u566a\u58f0\u53d8\u5f97\u53ef\u81ea\u5b9a\u4e49\uff0c\u5141\u8bb8\u7eb3\u5165\u5316\u5b66\u5148\u9a8c\uff0c\u4ece\u800c\u5927\u5927\u6539\u5584\u5206\u5b50\u5206\u5e03\u5efa\u6a21\u3002<\/p>\n<p>\u5b9e\u9a8c\u8868\u660e\uff0cFrad\u00a0\u59cb\u7ec8\u4f18\u4e8e\u73b0\u6709\u65b9\u6cd5\uff0c\u5728\u529b\u9884\u6d4b\u3001\u91cf\u5b50\u5316\u5b66\u7279\u6027\u548c\u7ed3\u5408\u4eb2\u548c\u529b\u4efb\u52a1\u4e2d\uff0c\u53d6\u5f97\u6700\u5148\u8fdb\u7684\u7ed3\u679c\u3002\u6539\u8fdb\u7684\u566a\u58f0\u8bbe\u8ba1\u63d0\u9ad8\u4e86\u529b\u51c6\u786e\u6027\u548c\u91c7\u6837\u8986\u76d6\u8303\u56f4\uff0c\u8fd9\u6709\u52a9\u4e8e\u521b\u5efa\u7269\u7406\u4e00\u81f4\u7684\u5206\u5b50\u8868\u793a\uff0c\u6700\u7ec8\u5b9e\u73b0\u5353\u8d8a\u7684\u9884\u6d4b\u6027\u80fd\u3002<\/p>\n<p>\u76f8\u5173\u7814\u7a76\u4ee5\u300c<em>Pre-training with fractional denoising to enhance molecular property prediction<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 9 \u6708 18 \u65e5\u53d1\u5e03\u5728\u300a<em>Nature Machine Intelligence<\/em>\u300b\u4e0a\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-ed93d7de7497ac0625fa25c06740ec03.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-ed93d7de7497ac0625fa25c06740ec03.png\"><\/a><\/p>\n<p>\u8bba\u6587\u94fe\u63a5\uff1a<em>https:\/\/www.nature.com\/articles\/s42256-024-00900-z<\/em><\/p>\n<p><strong>AI \u7528\u4e8e\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u7684\u6311\u6218<\/strong><\/p>\n<p>\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u662f<mark data-type=\"tech_tasks\" data-id=\"f0592cde-aa36-49b1-b02a-8ceb6e5c1da0\">\u836f\u7269\u53d1\u73b0<\/mark>\u548c\u6750\u6599\u8bbe\u8ba1\u7b49\u5404\u4e2a\u9886\u57df\u7684\u4e00\u9879\u5173\u952e\u4efb\u52a1\u3002\u4f20\u7edf\u65b9\u6cd5\uff0c\u5305\u62ec\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u548c\u6e7f\u5b9e\u9a8c\u5ba4\u5b9e\u9a8c\uff0c\u9700\u8981\u5de8\u5927\u7684\u6210\u672c\uff0c\u4ece\u800c\u963b\u788d\u4e86\u5177\u6709\u6240\u9700\u7279\u6027\u7684\u5206\u5b50\u7684\u9ad8\u901a\u91cf\u7b5b\u9009\u3002\u79d1\u5b66\u5bb6\u8ba4\u4e3a<mark data-type=\"tech_methods\" data-id=\"01946acc-d031-4c0e-909c-f062643b7273\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u65b9\u6cd5\u53ef\u4ee5\u964d\u4f4e\u6210\u672c\u548c\u5927\u5e45\u52a0\u901f\u7b5b\u9009\u8fc7\u7a0b\u3002<\/p>\n<p><mark data-type=\"tech_methods\" data-id=\"01946acc-d031-4c0e-909c-f062643b7273\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u5206\u5b50\u6027\u8d28\u9884\u6d4b\u65b9\u6cd5\u9762\u4e34\u7684\u4e3b\u8981\u56f0\u96be\u662f\u6807\u8bb0\u5206\u5b50\u6570\u636e\u7684\u7a00\u7f3a\u6027\u3002\u4e3a\u4e86\u7f13\u89e3\u8fd9\u4e00\u56f0\u96be\uff0c\u5df2\u7ecf\u63d0\u51fa\u4e86\u5404\u79cd\u81ea\u76d1\u7763\u5206\u5b50\u9884\u8bad\u7ec3\u65b9\u6cd5\u6765\u5229\u7528\u672a\u6807\u8bb0\u5206\u5b50\u6570\u636e\u4e2d\u7684\u5185\u5728\u4fe1\u606f\u3002<\/p>\n<p>\u4e0d\u5e78\u7684\u662f\uff0c\u76f4\u63a5\u501f\u7528<mark data-type=\"tech_tasks\" data-id=\"6e614199-9e49-450e-9078-61fb2b122da9\">\u8ba1\u7b97\u673a\u89c6\u89c9<\/mark>\u548c<mark data-type=\"tech_tasks\" data-id=\"c8ff5114-6cbb-49ca-8a89-3ee2826be0b4\">\u81ea\u7136\u8bed\u8a00\u5904\u7406<\/mark>\u4e2d\u6d41\u884c\u7684\u9884\u8bad\u7ec3\u4efb\u52a1\u53ef\u80fd\u4e0d\u9002\u5408\u5206\u5b50\uff0c\u56e0\u4e3a\u5b83\u4eec\u5ffd\u7565\u4e86\u5206\u5b50\u7684\u57fa\u672c\u7269\u7406\u539f\u7406\u3002<\/p>\n<p>\u76f8\u6bd4\u4e4b\u4e0b\uff0c\u5728\u9884\u8bad\u7ec3\u4e2d\u5e94\u7528\u53bb\u566a\u53ef\u4ee5\u89e3\u91ca\u4e3a\u7b49\u6548\u7684\u529b\u5b66\u4e60\uff0c\u4f46\u6709\u9650\u7684\u566a\u58f0\u5206\u5e03\u4f1a\u7ed9\u5206\u5b50\u5206\u5e03\u5e26\u6765\u504f\u5dee\u3002\u8fd9\u91cc\u7684\u6311\u6218\u5728\u4e8e\u6709\u6548\u5730\u6a21\u62df\u5168\u9762\u7684\u5206\u5b50\u5206\u5e03\uff0c\u540c\u65f6\u4fdd\u7559\u529b\u5b66\u4e60\u7684\u57fa\u672c\u7269\u7406\u89e3\u91ca\u3002<\/p>\n<p><strong>Frad\uff1a\u5206\u6570\u53bb\u566a\u7684\u5206\u5b50\u9884\u8bad\u7ec3\u6846\u67b6<\/strong><\/p>\n<p>\u9274\u4e8e\u6a21\u62df\u771f\u5b9e\u5206\u5b50\u5206\u5e03\u7684\u96be\u5ea6\uff0c\u6e05\u534e\u56e2\u961f\u9009\u62e9\u901a\u8fc7\u5c06\u6709\u5173\u5206\u5b50\u5206\u5e03\u7684\u5316\u5b66\u5148\u9a8c\u5f15\u5165\u566a\u58f0\u8bbe\u8ba1\u6765\u66f4\u5168\u9762\u5730\u8868\u5f81\u5206\u5e03\uff0c\u7531\u4e8e\u566a\u58f0\u5206\u5e03\u7684\u9650\u5236\uff0c\u8fd9\u5728\u4ee5\u524d\u7684\u65b9\u6cd5\u4e2d\u662f\u88ab\u7981\u6b62\u7684\u3002<\/p>\n<p>\u56e0\u6b64\uff0c\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86\u4e00\u79cd\u79f0\u4e3a\u5206\u6570\u53bb\u566a\uff08Frad\uff09\u7684\u5206\u5b50\u9884\u8bad\u7ec3\u6846\u67b6\uff0c\u8bc1\u660e\u5176\u5177\u6709\u529b\u5b66\u4e60\u89e3\u91ca\u3002<\/p>\n<p>\u5177\u4f53\u800c\u8a00\uff0c\u7ed9\u5b9a\u4e00\u4e2a\u5e73\u8861\u5206\u5b50\u6784\u8c61\uff0c\u6dfb\u52a0\u5316\u5b66<mark data-type=\"concepts\" data-id=\"1ccbfcc7-1b56-44d6-b64b-729d855abcb1\">\u611f\u77e5<\/mark>\u566a\u58f0\uff08CAN\uff09\u548c\u5750\u6807\u9ad8\u65af\u566a\u58f0\uff08CGN\uff09\u7684\u6df7\u5408\u566a\u58f0\u5e76\u83b7\u5f97\u566a\u58f0\u6784\u8c61\u3002\u8bad\u7ec3\u6a21\u578b\u4ee5\u4ece\u566a\u58f0\u6784\u8c61\u4e2d\u9884\u6d4b CGN\u3002\u300c\u5206\u6570\u300d\uff08fractional\uff09\u662f\u6307\u6062\u590d\u5f15\u5165\u7684\u5168\u90e8\u566a\u58f0\u7684\u4e00\u5c0f\u90e8\u5206\u3002\u7279\u522b\u662f\uff0cCAN \u662f\u53ef\u5b9a\u5236\u7684\uff0c\u4f7f Frad \u80fd\u591f\u7ed3\u5408\u5316\u5b66\u5148\u9a8c\u6765\u4f18\u5316\u5206\u5b50\u5206\u5e03\u5efa\u6a21\u3002<\/p>\n<p>\u53d7\u63cf\u8ff0\u5206\u5b50\u6784\u8c61\u53d8\u5316\u7684\u5316\u5b66\u5148\u9a8c\u7684\u542f\u53d1\uff0c\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86\u4e24\u4e2a\u7248\u672c\u7684 CAN\u3002\u5177\u4f53\u6765\u8bf4\uff0c\u65cb\u8f6c\u566a\u58f0\uff08RN\uff09\u88ab\u7528\u6765\u6355\u6349\u5355\u952e\u7684\u65cb\u8f6c\uff0c\u800c\u632f\u52a8\u548c\u65cb\u8f6c\u566a\u58f0\uff08VRN\uff09\u88ab\u7528\u6765\u53cd\u6620\u5404\u5411\u5f02\u6027\u7684\u632f\u52a8\u3002<\/p>\n<p>Frad \u6846\u67b6\u7684\u6574\u4e2a\u6d41\u7a0b\u5982\u4e0b\u56fe\u6240\u793a\u3002\u7ed9\u5b9a\u4e00\u4e2a\u5e73\u8861\u5206\u5b50\u6784\u8c61 xeq\uff0c\u6dfb\u52a0 CAN \u548c CGN \u7684\u6df7\u5408\uff0c\u5176\u4e2d\u5e73\u8861\u6784\u8c61\u662f\u6307\u5206\u5b50\u52bf\u80fd\u9762\u5c40\u90e8\u6700\u5c0f\u503c\u5904\u7684\u7ed3\u6784\u3002<\/p>\n<p>\u7136\u540e\uff0c\u8bad\u7ec3\u6a21\u578b\u4ece\u566a\u58f0\u6784\u8c61\uff08\u5373 Frad\uff09\u4e2d\u9884\u6d4b CGN\uff0c\u56e0\u4e3a\u5b83\u6062\u590d\u4e86\u4e00\u90e8\u5206\u5f15\u5165\u7684\u566a\u58f0\u3002\u5177\u4f53\u6765\u8bf4\uff0c\u5229\u7528\u7b49\u53d8<mark data-type=\"tech_methods\" data-id=\"c39cf57b-df95-4c9e-9a8a-0d8ea330d625\">\u56fe\u795e\u7ecf\u7f51\u7edc<\/mark> (GNN) \u4ece\u566a\u58f0\u6784\u8c61\u4e2d\u63d0\u53d6\u7279\u5f81\uff0c\u7136\u540e\u566a\u58f0\u9884\u6d4b\u5934\u6839\u636e\u8fd9\u4e9b\u7279\u5f81\u9884\u6d4b CGN\u3002<\/p>\n<p>\u7814\u7a76\u4f7f\u7528 TorchMD-NET \u4f5c\u4e3a\u9aa8\u5e72\u6a21\u578b\uff0c\u4ece 3D \u5206\u5b50\u8f93\u5165\u4e2d\u83b7\u5f97\u7b49\u53d8\u7279\u5f81\u3002\u5177\u4f53\u6765\u8bf4\uff0c\u7406\u8bba\u5206\u6790\u8868\u660e\uff0c\u65e0\u8bba CAN \u5206\u5e03\u5982\u4f55\uff0c\u8be5\u4efb\u52a1\u90fd\u5177\u6709\u529b\u5b66\u4e60\u89e3\u91ca\uff0c\u800c CAN \u5206\u5e03\u4f1a\u5f71\u54cd\u529b\u76ee\u6807\u548c\u91c7\u6837\u5206\u5e03\u3002\u56e0\u6b64\uff0c\u7cbe\u5fc3\u8bbe\u8ba1 CAN \u4ee5\u4e0e\u771f\u5b9e\u7684\u5206\u5b50\u6784\u8c61\u5206\u5e03\u4fdd\u6301\u4e00\u81f4\uff0c\u4e0e\u73b0\u6709\u7684\u53bb\u566a\u65b9\u6cd5\u76f8\u6bd4\uff0c\u53ef\u4ee5\u5b9e\u73b0\u66f4\u7cbe\u786e\u7684\u529b\u76ee\u6807\u548c\u66f4\u5e7f\u6cdb\u7684\u91c7\u6837\u5206\u5e03\u3002<\/p>\n<p>\u5728\u5fae\u8c03\u8fc7\u7a0b\u4e2d\uff0c\u7814\u7a76\u4eba\u5458\u4ece\u9884\u8bad\u7ec3<mark data-type=\"concepts\" data-id=\"149a12cf-10c2-4555-9899-cc6dee319ef5\">\u6743\u91cd<\/mark>\u521d\u59cb\u5316\u7b49\u53d8 GNN\uff0c\u968f\u540e\u4e3a\u6bcf\u4e2a\u5355\u72ec\u7684\u4e0b\u6e38\u4efb\u52a1\u91cf\u8eab\u5b9a\u5236\u4e0d\u540c\u7684\u5c5e\u6027\u9884\u6d4b\u5934\u3002\u9884\u8bad\u7ec3\u7684 GNN <mark data-type=\"concepts\" data-id=\"149a12cf-10c2-4555-9899-cc6dee319ef5\">\u6743\u91cd<\/mark>\u4ee5\u53ca\u9884\u6d4b\u5934\u4e2d\u7684<mark data-type=\"concepts\" data-id=\"2e982b73-88e2-41e8-a430-f7ae5a9af4bf\">\u53c2\u6570<\/mark>\u5728\u4e0b\u6e38\u6807\u7b7e\u7684\u76d1\u7763\u4e0b\u7ee7\u7eed\u66f4\u65b0\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-24655d845c419006ce1bcd0138c0d63c.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-24655d845c419006ce1bcd0138c0d63c.png\"><\/a><\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-fe6ef233838d2116bc8b4d19d886b16f.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-fe6ef233838d2116bc8b4d19d886b16f.png\"><\/a><\/p>\n<p>\u56fe\u793a\uff1aFrad \u6846\u67b6\u6982\u8ff0\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n<p><strong>Frad \u63d0\u5347\u4e86\u6027\u8d28\u9884\u6d4b\u6027\u80fd<\/strong><\/p>\n<p>\u4e3a\u4e86\u8bc4\u4f30 Frad \u5728\u9884\u6d4b\u5206\u5b50\u6027\u8d28\u65b9\u9762\u7684\u6709\u6548\u6027\uff0c\u8fdb\u884c\u4e86\u4e00\u7cfb\u5217\u5177\u6709\u6311\u6218\u6027\u7684\u4e0b\u6e38\u4efb\u52a1\uff0c\u5305\u62ec\u539f\u5b50\u7ea7\u529b\u9884\u6d4b\u3001\u5206\u5b50\u7ea7\u91cf\u5b50\u5316\u5b66\u6027\u8d28\u9884\u6d4b\u548c\u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\u7ea7\u7ed3\u5408\u4eb2\u548c\u529b\u9884\u6d4b\u3002<\/p>\n<p>Frad \u6a21\u578b\u4e0e\u5df2\u5efa\u7acb\u7684\u57fa\u7ebf\u8fdb\u884c\u4e86\u7cfb\u7edf\u6bd4\u8f83\uff0c\u5305\u62ec\u9884\u8bad\u7ec3\u65b9\u6cd5\u4ee5\u53ca\u672a\u7ecf\u9884\u8bad\u7ec3\u7684\u6027\u8d28\u9884\u6d4b\u6a21\u578b\u3002<\/p>\n<p><strong>\u539f\u5b50\u7ea7\u529b\u9884\u6d4b<\/strong><\/p>\n<p>\u9996\u5148\uff0c\u8bc4\u4f30\u4e86 Frad \u5728\u5404\u79cd\u5206\u5b50\u52a8\u529b\u5b66\u6570\u636e\u96c6\uff08\u5373 MD17\u3001ISO17 \u548c MD22\uff09\u4e2d\u9884\u6d4b\u529b\u7684\u8868\u73b0\u3002<\/p>\n<p>Frad \u5728\u516b\u79cd\u5206\u5b50\u4e2d\u7684\u4e03\u79cd\u4e0a\u7684\u8868\u73b0\u90fd\u4f18\u4e8e\u57fa\u7ebf\u3002\u7279\u522b\u662f\u4e0e Frad \u65b9\u6cd5\u5177\u6709\u76f8\u540c\u4e3b\u5e72\u7684\u53bb\u566a\u9884\u8bad\u7ec3\u65b9\u6cd5\uff0c\u5373 3D-EMGP \u548c Coord \u76f8\u6bd4\uff0cFrad \u7684\u4f18\u8d8a\u6027\u663e\u800c\u6613\u89c1\u3002\u8fd9\u51f8\u663e\u4e86\u5728\u53bb\u566a\u4e2d\u5f15\u5165\u5316\u5b66\u5148\u9a8c\u4ee5\u51c6\u786e\u6a21\u62df\u5206\u5b50\u5206\u5e03\u7684\u5fc5\u8981\u6027\u3002\u5728\u8bad\u7ec3\u96c6\u7684\u5927\u5c0f\u6709\u9650\u7684\u60c5\u51b5\u4e0b\uff0cFrad \u9884\u8bad\u7ec3\u59cb\u7ec8\u80fd\u5927\u5e45\u5ea6\u589e\u5f3a\u4e3b\u5e72\u6a21\u578b TorchMD-NET\uff0c\u8868\u660e Frad \u6709\u6548\u5730\u5b66\u4e60\u4e86\u5206\u5b50\u7684\u5185\u5728\u539f\u7406\u5e76\u5177\u6709\u51fa\u8272\u7684\u6cdb\u5316\u80fd\u529b\u3002<\/p>\n<p>\u5bf9\u4e8e\u5927\u8bad\u7ec3\u96c6\u8bbe\u7f6e\u4e2d\u7684\u82ef\uff0c\u5728 Frad \u7684\u5fae\u8c03\u8fc7\u7a0b\u4e2d\u51fa\u73b0\u4e86<mark data-type=\"concepts\" data-id=\"af836eef-be90-4143-a022-46fae3904f0e\">\u8fc7\u62df\u5408<\/mark>\u73b0\u8c61\uff0c\u800c\u8fd9\u5728\u5176\u4ed6\u5206\u5b50\u4e2d\u5e76\u6ca1\u6709\u89c2\u5bdf\u5230\u3002\u8fd9\u53ef\u80fd\u662f\u7531\u4e8e\u82ef\u7684\u7ed3\u6784\u76f8\u5bf9\u56fa\u5b9a\uff0c\u5bfc\u81f4\u4f4e\u7ef4\u7279\u5f81\u5bb9\u6613\u51fa\u73b0<mark data-type=\"concepts\" data-id=\"af836eef-be90-4143-a022-46fae3904f0e\">\u8fc7\u62df\u5408<\/mark>\u3002<\/p>\n<p>ISO17 \u548c MD22 \u4e0a\u7684\u7ed3\u679c\u5982\u8868 1 \u6240\u793a\u3002\u9aa8\u5e72\u6a21\u578b TorchMD-NET \u7684\u6027\u80fd\u901a\u8fc7 Frad \u9884\u8bad\u7ec3\u4e0d\u65ad\u63d0\u9ad8\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-f6e746bf72778db90f1fd11dd87b8eae.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-f6e746bf72778db90f1fd11dd87b8eae.png\"><\/a><\/p>\n<p><strong>\u5206\u5b50\u7ea7\u91cf\u5b50\u5316\u5b66\u6027\u8d28\u9884\u6d4b<\/strong><\/p>\n<p>\u4e3a\u4e86\u9a8c\u8bc1 Frad \u662f\u5426\u80fd\u5728\u4e0d\u540c\u6027\u8d28\u4e0a\u53d6\u5f97\u6709\u7ade\u4e89\u529b\u7684\u7ed3\u679c\uff0c\u7814\u7a76\u4eba\u5458\u5728 QM9 \u6570\u636e\u96c6\u4e2d\u7684 12 \u4e2a\u4efb\u52a1\u4e0a\u8bc4\u4f30\u4e86 Frad(RN) \u548c Frad(VRN)\u3002\u8868 2 \u603b\u7ed3\u4e86 Frad \u7684\u7ed3\u679c\u4ee5\u53ca\u9884\u8bad\u7ec3\u548c\u76d1\u7763\u57fa\u7ebf\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-b5de04bb3baa3d34f1ff80f085ab3344.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-b5de04bb3baa3d34f1ff80f085ab3344.png\"><\/a><\/p>\n<p>\u603b\u4f53\u800c\u8a00\uff0cFrad \u8d85\u8d8a\u4e86\u76d1\u7763\u548c\u9884\u8bad\u7ec3\u65b9\u6cd5\uff0c\u5e76\u5728 12 \u4e2a\u76ee\u6807\u4e2d\u7684 9 \u4e2a\u76ee\u6807\u4e0a\u53d6\u5f97\u4e86\u6700\u5148\u8fdb\u7684\u7ed3\u679c\u3002\u6b64\u5916\uff0c\u5728 11 \u4e2a\u76ee\u6807\u4e0a\u57fa\u4e8e\u9aa8\u5e72\u6a21\u578b TorchMD-NET \u53d6\u5f97\u4e86\u663e\u8457\u7684\u6539\u8fdb\uff0c\u8868\u660e Frad \u9884\u8bad\u7ec3\u5b66\u5230\u7684\u77e5\u8bc6\u5bf9\u5927\u591a\u6570\u4e0b\u6e38\u4efb\u52a1\u90fd\u6709\u5e2e\u52a9\u3002<\/p>\n<p>\u6b64\u5916\uff0c\u5728\u8868\u683c\u4e0b\u534a\u90e8\u5206\u660e\u663e\u4f18\u4e8e\u53bb\u566a\u9884\u8bad\u7ec3\u65b9\u6cd5\u3002\u7279\u522b\u662f\uff0cFrad \u5728\u6240\u6709 12 \u4e2a\u4efb\u52a1\u4e2d\u90fd\u8fbe\u5230\u6216\u8d85\u8fc7\u4e86\u4f7f\u7528\u76f8\u540c\u9aa8\u5e72 TorchMD-NET \u7684 Coord \u65b9\u6cd5\u7684\u7ed3\u679c\uff0c\u8868\u660e\u5f15\u5165\u7684\u5206\u5e03\u5316\u5b66\u5148\u9a8c\u6709\u52a9\u4e8e\u591a\u7c7b\u6027\u8d28\u3002\u8fd8\u6ce8\u610f\u5230 VRN \u548c VN \u7684\u6027\u80fd\u76f8\u5f53\u3002\u4ee5\u6b64\u63a8\u6d4b\uff0c\u5bf9\u4e8e QM9 \u6570\u636e\u96c6\u4e2d\u5bf9\u8f93\u5165\u6784\u8c61\u4e0d\u592a\u654f\u611f\u7684\u4efb\u52a1\uff08\u4e0e\u529b\u9884\u6d4b\u4efb\u52a1\u76f8\u6bd4\uff09\uff0c\u5404\u5411\u5f02\u6027\u632f\u52a8\u566a\u58f0\u7684\u5efa\u6a21\u53ef\u80fd\u5e76\u4e0d\u91cd\u8981\u3002<\/p>\n<p><strong>\u590d\u5408\u7269\u7ed3\u5408\u4eb2\u548c\u529b\u9884\u6d4b<\/strong><\/p>\n<p>\u86cb\u767d\u8d28-\u914d\u4f53\u7ed3\u5408\u4eb2\u548c\u529b (LBA) \u9884\u6d4b\u65e8\u5728\u9884\u6d4b\u86cb\u767d\u8d28\u548c\u914d\u4f53\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u5f3a\u5ea6\u3002\u7814\u7a76\u4eba\u5458\u5728 ATOM3D \u6570\u636e\u96c6\u4e2d\u8bc4\u4f30\u4e86 Frad \u5728 LBA \u4efb\u52a1\u4e0a\u7684\u8868\u73b0\u3002<\/p>\n<p>\u5728 ATOM3D \u9884\u5904\u7406\u4e4b\u540e\uff0cFrad \u4ece\u86cb\u767d\u8d28\u4e2d\u63d0\u53d6\u7ed3\u5408\u53e3\u888b\uff0c\u5e76\u5229\u7528\u53e3\u888b-\u914d\u4f53\u590d\u5408\u7269\u7ed3\u6784\u4f5c\u4e3a\u8f93\u5165\u6765\u9884\u6d4b\u7ed3\u5408\u4eb2\u548c\u529b\u503c\u3002\u7ed3\u679c\u663e\u793a\u5728\u8868 3 \u4e2d\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-c87315046b74f7224ca1ef3d5d4083c4.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-c87315046b74f7224ca1ef3d5d4083c4.png\"><\/a><\/p>\n<p>Frad \u51fb\u8d25\u4e86\u9488\u5bf9\u86cb\u767d\u8d28\u8868\u793a\u91cf\u8eab\u5b9a\u5236\u7684\u57fa\u4e8e\u5e8f\u5217\u548c\u57fa\u4e8e\u7ed3\u6784\u7684\u57fa\u7ebf\uff0c\u8868\u660e Frad \u662f\u4e00\u79cd\u9002\u7528\u4e8e\u5c0f\u5206\u5b50\u548c\u86cb\u767d\u8d28\u7684\u901a\u7528\u8868\u793a\u5b66\u4e60\u65b9\u6cd5\u3002\u9884\u8bad\u7ec3\u57fa\u7ebf SE(3)-DDM \u4e0d\u8bc4\u4f30\u8bad\u7ec3\u96c6\u548c\u6d4b\u8bd5\u96c6\u4e4b\u95f4\u6d89\u53ca 60% \u86cb\u767d\u8d28\u5e8f\u5217\u540c\u4e00\u6027\u7684\u5206\u5272\u8bbe\u7f6e\uff0c\u662f\u4e00\u79cd\u7b49\u53d8 Coord \u65b9\u6cd5\uff0c\u53ef\u5bf9\u6210\u5bf9\u539f\u5b50\u8ddd\u79bb\u4e0a\u7684\u9ad8\u65af\u566a\u58f0\u8fdb\u884c\u53bb\u566a\u3002\u540c\u6837\uff0cFrad \u8d85\u8d8a\u4e86\u4f20\u7edf\u7684\u53bb\u566a\u65b9\u6cd5\uff0c\u518d\u6b21\u8868\u660e\u4e86\u5f15\u5165\u5316\u5b66\u5148\u9a8c\u7684\u91cd\u8981\u6027\u3002<\/p>\n<p><strong>\u672a\u6765\u5de5\u4f5c<\/strong><\/p>\n<p>\u672a\u6765\u7814\u7a76\u7684\u51e0\u4e2a\u63a2\u7d22\u65b9\u5411\u5982\u4e0b\uff1a<\/p>\n<ul>\n<li>\u9996\u5148\uff0c\u589e\u52a0\u9884\u8bad\u7ec3\u6570\u636e\u91cf\u6709\u53ef\u80fd\u663e\u8457\u63d0\u9ad8\u6574\u4f53\u6027\u80fd\u3002\u7531\u4e8e\u83b7\u5f97\u7cbe\u786e\u7684\u5206\u5b50\u6784\u8c61\u6210\u672c\u9ad8\u6602\uff0c\u76ee\u524d\u4f7f\u7528\u7684\u9884\u8bad\u7ec3\u6570\u636e\u96c6\u4ecd\u7136\u6bd4\u4e8c\u7ef4\u548c\u4e00\u7ef4\u5206\u5b50\u6570\u636e\u96c6\u5c0f\u5f97\u591a\u3002\u5c06\u6765\u4f1a\u6709\u66f4\u591a 3D \u5206\u5b50\u6570\u636e\u53ef\u7528\u3002<\/li>\n<li>\u5176\u6b21\uff0c\u76ee\u524d\u7684\u91cd\u70b9\u662f\u4f7f\u7528 3D \u8f93\u5165\u8fdb\u884c\u5c5e\u6027\u9884\u6d4b\u3002\u901a\u8fc7\u4e0e\u5176\u4ed6\u9884\u8bad\u7ec3\u65b9\u6cd5\u76f8\u7ed3\u5408\uff0c\u53ef\u4ee5\u751f\u6210\u4e00\u4e2a\u80fd\u591f\u8de8\u6570\u636e\u6a21\u6001\u5904\u7406\u5206\u5b50\u4efb\u52a1\u7684\u6a21\u578b\u3002<\/li>\n<li>\u6700\u540e\uff0c\u5982\u4f55\u4e3a\u5178\u578b\u7684\u5206\u5b50\u7c7b\u522b\u8bbe\u8ba1 CAN \u503c\u5f97\u7814\u7a76\uff0c\u4f8b\u5982\u6838\u9178\u3001\u86cb\u767d\u8d28\u548c\u6750\u6599\uff0c\u4ee5\u4fbf Frad \u53ef\u4ee5\u6709\u6548\u5730\u5e94\u7528\u4e8e\u66f4\u5e7f\u6cdb\u7684\u9886\u57df\uff0c\u5e76\u52a0\u5feb\u836f\u7269\u548c\u6750\u6599\u7684\u53d1\u73b0\u3002<\/li>\n<\/ul>\n<p>\u901a\u8fc7\u8fd9\u4e9b\u6539\u8fdb\uff0cFrad \u6709\u53ef\u80fd\u6210\u4e3a\u9002\u7528\u4e8e\u5404\u79cd\u5206\u5b50\u4efb\u52a1\u7684\u5f3a\u5927\u5206\u5b50\u57fa\u7840\u6a21\u578b\u3002\u4ece\u800c\u50ac\u5316<mark data-type=\"tech_tasks\" 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