{"id":1073268,"date":"2023-09-07T04:54:00","date_gmt":"2023-09-07T11:54:00","guid":{"rendered":"https:\/\/www.microsoft.com\/en-us\/research\/?post_type=msr-blog-post&#038;p=1073268"},"modified":"2024-09-25T03:44:27","modified_gmt":"2024-09-25T10:44:27","slug":"ai-drug-rd-algorithm-competition","status":"publish","type":"msr-blog-post","link":"https:\/\/www.microsoft.com\/en-us\/research\/articles\/ai-drug-rd-algorithm-competition\/","title":{"rendered":"\u5fae\u8f6f\u7814\u7a76\u9662\u56e2\u961f\u83b7\u5f97\u9996\u5c4aAI\u836f\u7269\u7814\u53d1\u7b97\u6cd5\u5927\u8d5b\u603b\u51a0\u519b"},"content":{"rendered":"\n<p><em>\u4f5c\u8005\uff1a\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3<\/em><\/p>\n\n\n\n<p>\u7f16\u8005\u6309\uff1aAI \u836f\u7269\u7814\u53d1\u662f\u4eba\u5de5\u667a\u80fd\u672a\u6765\u5e94\u7528\u7684\u91cd\u8981\u65b9\u5411\u4e4b\u4e00\u3002\u81ea\u65b0\u51a0\u75c5\u6bd2\uff08SARS-CoV-2\uff09\u9996\u6b21\u7206\u53d1\u4ee5\u6765\uff0c\u65b0\u51a0\u75c5\u6bd2\u7684\u5c0f\u5206\u5b50\u836f\u7269\u7814\u53d1\u5907\u53d7\u5173\u6ce8\uff0c\u4e8e\u8fd1\u671f\u4e3e\u884c\u7684\u9996\u5c4a AI \u836f\u7269\u7814\u53d1\u7b97\u6cd5\u5927\u8d5b\u4fbf\u805a\u7126\u4e8e\u6b64\u3002\u5728\u6bd4\u8d5b\u4e2d\uff0c\u6765\u81ea\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u7684\u56e2\u961f\uff0c\u51ed\u501f\u521b\u65b0\u7684 AI \u6a21\u578b\u7cfb\u7edf AI2BMD \u548c ViSNet \u53d6\u5f97\u4e86\u7edd\u4f73\u7684\u6210\u7ee9\uff0c\u65a9\u83b7\u6842\u51a0\u3002<\/p>\n\n\n\n<hr class=\"wp-block-separator has-alpha-channel-opacity\"\/>\n\n\n\n<p>\u8fd1\u65e5\uff0c\u7531\u6e05\u534e\u5927\u5b66\u836f\u5b66\u9662\u3001\u767e\u5ea6\u98de\u6868\u3001\u767e\u5ea6\u667a\u80fd\u4e91\u548c\u4e34\u6e2f\u5b9e\u9a8c\u5ba4\u8054\u8882\u4e3b\u529e\u7684\u9996\u5c4a AI \u836f\u7269\u7814\u53d1\u7b97\u6cd5\u5927\u8d5b\u516c\u5e03\u4e86\u6bd4\u8d5b\u7ed3\u679c\uff0c\u6765\u81ea\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u7684\u56e2\u961f\uff0c\u5229\u7528\u7814\u53d1\u7684\u91cf\u5b50\u7cbe\u5ea6\u52a8\u529b\u5b66\u6a21\u62df\u7cfb\u7edf AI2BMD \u548c\u901a\u7528\u5206\u5b50\u4e09\u7ef4\u7ed3\u6784\u7f51\u7edc ViSNet \u5728\u521d\u8d5b\u3001\u590d\u8d5b\u3001\u51b3\u8d5b\u4e2d\u5747\u4f4d\u5217\u7b2c\u4e00\uff0c\u5e76\u83b7\u5f97\u5927\u8d5b\u7684\u603b\u51a0\u519b\uff0c\u5c55\u73b0\u4e86 AI \u5728\u4fc3\u8fdb\u836f\u7269\u7814\u53d1\u65b9\u9762\u7684\u5e94\u7528\u6f5c\u529b\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"674\" src=\"https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-1-1024x674.jpg\" alt=\"\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u56e2\u961f\u83b7\u5f97\u9996\u5c4a AI \u836f\u7269\u7814\u53d1\u7b97\u6cd5\u5927\u8d5b\u51a0\u519b\" class=\"wp-image-1073271\" srcset=\"https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-1-1024x674.jpg 1024w, https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-1-300x197.jpg 300w, https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-1-768x506.jpg 768w, https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-1-1536x1011.jpg 1536w, https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-1-240x158.jpg 240w, https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-1.jpg 2048w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><figcaption class=\"wp-element-caption\">\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u56e2\u961f\u83b7\u5f97\u9996\u5c4a AI 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Caco \u7ec6\u80de\u4e0a\u6291\u5236\u65b0\u51a0\u75c5\u6bd2\u590d\u5236\u7684\u6982\u7387\u3002<\/p>\n\n\n\n<p>\u5728\u521d\u8d5b\u5bf9\u65b0\u51a0\u75c5\u6bd2\u4e3b\u86cb\u767d\u9176\u7684\u836f\u7269\u9884\u6d4b\u4e2d\uff0c\u9762\u5bf9\u5e38\u7528\u5206\u5b50\u5bf9\u63a5\u8f6f\u4ef6\u65e0\u6cd5\u6709\u6548\u533a\u5206\u6b63\u8d1f\u6837\u672c\u4e0e\u9776\u70b9\u86cb\u767d\u7ed3\u5408\u81ea\u7531\u80fd\u7684\u95ee\u9898\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u56e2\u961f\u5229\u7528\u4e86\u6700\u65b0\u5f00\u53d1\u7684 AI2BMD \u6a21\u62df\u7cfb\u7edf[1]\uff0c\u5c06\u836f\u7269\u9884\u6d4b\u7cbe\u5ea6\u663e\u8457\u63d0\u5347\u3002AI2BMD \u6a21\u62df\u7cfb\u7edf\u5b9e\u73b0\u4e86\u5bf9\u8d8510000\u539f\u5b50\u7684\u5404\u79cd\u86cb\u767d\u8d28\u80fd\u80fd\u91cf\u548c\u529b\u7684\u7cbe\u786e\u8ba1\u7b97\uff0c\u5e76\u5177\u6709\u5e7f\u6cdb\u7684\u9002\u7528\u6027\u3002\u76f8\u8f83\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\uff0cAI2BMD \u6a21\u62df\u7cfb\u7edf\u7684\u8ba1\u7b97\u65f6\u95f4\u7f29\u77ed\u4e86\u6570\u4e2a\u6570\u91cf\u7ea7\u3002\u51ed\u501f\u51e0\u767e\u7eb3\u79d2\u7684\u52a8\u529b\u5b66\u6a21\u62df\uff0cAI2BMD \u5c55\u73b0\u4e86\u5728\u63a2\u7d22\u86cb\u767d\u8d28\u6784\u8c61\u7a7a\u95f4\u3001\u9884\u6d4b\u6838\u78c1\u5171\u632f\u5b9e\u9a8c\u6570\u636e\u4ee5\u53ca\u6a21\u62df\u86cb\u767d\u8d28\u6298\u53e0\u8fc7\u7a0b\u7b49\u65b9\u9762\u7684\u5353\u8d8a\u80fd\u529b\u3002\u4e0e\u4f20\u7edf\u5206\u5b50\u5bf9\u63a5\u3001\u7ecf\u5178\u52a8\u529b\u5b66\u6a21\u62df\u65b9\u6cd5\u76f8\u6bd4\uff0cAI2BMD \u7cfb\u7edf\u5728\u8ba1\u7b97\u7ed3\u5408\u81ea\u7531\u80fd\u65b9\u9762\u4e5f\u6709\u660e\u663e\u4f18\u52bf\u3002<\/p>\n\n\n\n<p><em>AI2BMD \u6a21\u62df\u7cfb\u7edf\u8bba\u6587\u94fe\u63a5\uff1a<\/em><br><em>https:\/\/www.biorxiv.org\/content\/10.1101\/2023.07.12.548519v1<\/em><\/p>\n\n\n\n<p>\u590d\u8d5b\u4e2d\uff0c\u56e2\u961f\u8fd0\u7528\u81ea\u4e3b\u5f00\u53d1\u7684\u5206\u5b50\u5efa\u6a21\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b ViSNet [2] \u5316\u5408\u7269\u5206\u5b50\u8fdb\u884c\u4e86\u8868\u5f81\u5b66\u4e60\u3002ViSNet \u662f AI2BMD \u6a21\u62df\u7cfb\u7edf\u4e2d\u7684\u673a\u5668\u5b66\u4e60\u52bf\u80fd\u51fd\u6570\u3002\u4f5c\u4e3a\u4e00\u79cd\u7b49\u53d8\u7684\u51e0\u4f55\u589e\u5f3a\u56fe\u795e\u7ecf\u7f51\u7edc\uff0cViSNet \u80fd\u5728\u7ebf\u6027\u8ba1\u7b97\u7684\u590d\u6742\u5ea6\u4e0b\u63d0\u53d6\u51e0\u4f55\u7279\u5f81\uff08\u8ddd\u79bb\u3001\u89d2\u5ea6\u3001\u4e8c\u9762\u89d2\u7b49\uff09\u3002\u5728\u591a\u4e2a\u5206\u5b50\u52a8\u529b\u5b66\u57fa\u51c6\uff08\u5305\u62ec MD17\u3001rMD17 \u548c MD22\uff09\u4e0a\uff0cViSNet \u8868\u73b0\u5747\u4f18\u4e8e\u5176\u4ed6\u5148\u8fdb\u65b9\u6cd5\uff0c\u540c\u65f6\u4e5f\u5728 QM9 \u548c Molecule3D \u6570\u636e\u96c6\u4e0a\u5b9e\u73b0\u4e86\u5353\u8d8a\u7684\u91cf\u5b50\u5316\u5b66\u6027\u8d28\u9884\u6d4b\u3002<\/p>\n\n\n\n<p><em>\u5206\u5b50\u5efa\u6a21\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b ViSNet \u8bba\u6587\u94fe\u63a5\uff1a<\/em><br><em>https:\/\/arxiv.org\/abs\/2210.16518v1<\/em><\/p>\n\n\n\n<p>\u56e2\u961f\u5728\u590d\u8d5b\u9636\u6bb5\uff0c\u8fd8\u5229\u7528\u81ea\u4e3b\u7814\u53d1\u7684\u9996\u4e2a\u86cb\u767d\u5927\u5206\u5b50\u5168\u6784\u8c61\u7a7a\u95f4\u6570\u636e\u96c6 AIMD-Chig [3] \u548c\u5c0f\u5206\u5b50\u516c\u5f00\u6570\u636e\u96c6 OGB \u5206\u522b\u5bf9\u86cb\u767d\u548c\u5c0f\u5206\u5b50\u7684\u4e09\u7ef4\u7ed3\u6784\u8868\u5f81\u8fdb\u884c\u4e86\u9884\u8bad\u7ec3\uff0c\u7136\u540e\u901a\u8fc7\u591a\u4efb\u52a1\u5b66\u4e60\u5bf9\u6a21\u578b\u8fdb\u884c\u5fae\u8c03\u3002\u8be5\u65b9\u6cd5\u4e0d\u4ec5\u53d6\u5f97\u4e86\u6700\u4f73\u7684\u9884\u6d4b\u7cbe\u5ea6\uff0c\u800c\u4e14\u4ee5\u5927\u6bd4\u5206\u9886\u5148\u6bd4\u8d5b\u7684\u7b2c\u4e8c\u540d\u56e2\u961f\u3002\u5728\u6700\u7ec8\u7684\u51b3\u8d5b\u7b54\u8fa9\u4e2d\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u56e2\u961f\u7684\u65b0\u51a0\u836f\u7269\u9884\u6d4b\u7b97\u6cd5\u65b9\u6848\u53d6\u5f97\u4e86\u603b\u520699.60\u5206\u7684\u7edd\u4f73\u6210\u7ee9\uff0c\u76f8\u8f83\u6bd4\u8d5b\u4e9a\u519b90.76\u5206\u3001\u5b63\u519b85.31\u5206\u7684\u6700\u7ec8\u6210\u7ee9\u5177\u6709\u663e\u8457\u4f18\u52bf\u3002<\/p>\n\n\n\n<p><em>\u86cb\u767d\u5927\u5206\u5b50\u5168\u6784\u8c61\u7a7a\u95f4\u6570\u636e\u96c6 AIMD-Chig \u8bba\u6587\u94fe\u63a5\uff1a<\/em><br><em>https:\/\/www.nature.com\/articles\/s41597-023-02465-9<\/em><\/p>\n\n\n\n<p><\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"455\" src=\"https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-2-1024x455.png\" alt=\"\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u56e2\u961f\u63d0\u51fa\u7684\u65b0\u51a0\u836f\u7269\u9884\u6d4b\u7b97\u6cd5\u65b9\u6848\" class=\"wp-image-1073274\" srcset=\"https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-2-1024x455.png 1024w, https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-2-300x133.png 300w, https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-2-768x342.png 768w, https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-2-1536x683.png 1536w, https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-2-2048x911.png 2048w, https:\/\/www.microsoft.com\/en-us\/research\/uploads\/prod\/2024\/08\/ai-drug-rd-algorithm-competition-2-240x107.png 240w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><figcaption class=\"wp-element-caption\">\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u56e2\u961f\u63d0\u51fa\u7684\u65b0\u51a0\u836f\u7269\u9884\u6d4b\u7b97\u6cd5\u65b9\u6848<\/figcaption><\/figure>\n\n\n\n<p>\u901a\u8fc7\u6b64\u6b21\u836f\u7269\u7814\u53d1\u5927\u8d5b\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u5f00\u53d1\u7684\u91cf\u5b50\u7cbe\u5ea6\u52a8\u529b\u5b66\u6a21\u62df\u7cfb\u7edf AI2BMD \u5c55\u73b0\u4e86\u51fa\u8272\u7684\u5b9e\u9645\u5e94\u7528\u6f5c\u529b\u3002\u672a\u6765\uff0cAI2BMD \u6709\u671b\u5728\u751f\u547d\u6d3b\u52a8\u7684\u5206\u5b50\u673a\u7406\u89e3\u91ca\u3001\u836f\u7269\u8bbe\u8ba1\u3001\u9176\u50ac\u5316\u7b49\u65b9\u9762\u8fdb\u884c\u66f4\u5e7f\u6cdb\u7684\u63a2\u7d22\uff0c\u52a9\u529b AI \u836f\u7269\u7814\u53d1\u7684\u52a0\u901f\u53d1\u5c55\u3002<\/p>\n\n\n\n<p>[1] Wang T, He X, Li M, et al. AI2BMD: efficient characterization of protein dynamics with ab initio accuracy. bioRxiv, 2023: 2023.07. 12.548519.<br>[2] Wang Y, Li S, Wang T, et al. ViSNet: a scalable and accurate geometric deep learning potential for molecular dynamics simulation. arXiv preprint arXiv:2210.16518, 2022.<br>[3] Wang T, He X, Li M, et al. AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics. Sci Data 10, 549 (2023).<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u4f5c\u8005\uff1a\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3 \u7f16\u8005\u6309\uff1aAI \u836f\u7269\u7814\u53d1\u662f\u4eba\u5de5\u667a\u80fd\u672a\u6765\u5e94\u7528\u7684\u91cd\u8981\u65b9\u5411\u4e4b\u4e00\u3002\u81ea\u65b0\u51a0\u75c5\u6bd2\uff08SARS-CoV-2\uff09\u9996\u6b21\u7206\u53d1\u4ee5\u6765\uff0c\u65b0\u51a0\u75c5\u6bd2\u7684\u5c0f\u5206\u5b50\u836f\u7269\u7814\u53d1\u5907\u53d7\u5173\u6ce8\uff0c\u4e8e\u8fd1\u671f\u4e3e\u884c\u7684\u9996\u5c4a AI \u836f\u7269\u7814\u53d1\u7b97\u6cd5\u5927\u8d5b\u4fbf\u805a\u7126\u4e8e\u6b64\u3002\u5728\u6bd4\u8d5b\u4e2d\uff0c\u6765\u81ea\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u7684\u56e2\u961f\uff0c\u51ed\u501f\u521b\u65b0\u7684 AI \u6a21\u578b\u7cfb\u7edf AI2BMD \u548c ViSNet \u53d6\u5f97\u4e86\u7edd\u4f73\u7684\u6210\u7ee9\uff0c\u65a9\u83b7\u6842\u51a0\u3002 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Caco \u7ec6\u80de\u4e0a\u6291\u5236\u65b0\u51a0\u75c5\u6bd2\u590d\u5236\u7684\u6982\u7387\u3002 \u5728\u521d\u8d5b\u5bf9\u65b0\u51a0\u75c5\u6bd2\u4e3b\u86cb\u767d\u9176\u7684\u836f\u7269\u9884\u6d4b\u4e2d\uff0c\u9762\u5bf9\u5e38\u7528\u5206\u5b50\u5bf9\u63a5\u8f6f\u4ef6\u65e0\u6cd5\u6709\u6548\u533a\u5206\u6b63\u8d1f\u6837\u672c\u4e0e\u9776\u70b9\u86cb\u767d\u7ed3\u5408\u81ea\u7531\u80fd\u7684\u95ee\u9898\uff0c\u5fae\u8f6f\u7814\u7a76\u9662\u79d1\u5b66\u667a\u80fd\u4e2d\u5fc3\u56e2\u961f\u5229\u7528\u4e86\u6700\u65b0\u5f00\u53d1\u7684 AI2BMD \u6a21\u62df\u7cfb\u7edf[1]\uff0c\u5c06\u836f\u7269\u9884\u6d4b\u7cbe\u5ea6\u663e\u8457\u63d0\u5347\u3002AI2BMD \u6a21\u62df\u7cfb\u7edf\u5b9e\u73b0\u4e86\u5bf9\u8d8510000\u539f\u5b50\u7684\u5404\u79cd\u86cb\u767d\u8d28\u80fd\u80fd\u91cf\u548c\u529b\u7684\u7cbe\u786e\u8ba1\u7b97\uff0c\u5e76\u5177\u6709\u5e7f\u6cdb\u7684\u9002\u7528\u6027\u3002\u76f8\u8f83\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\uff0cAI2BMD \u6a21\u62df\u7cfb\u7edf\u7684\u8ba1\u7b97\u65f6\u95f4\u7f29\u77ed\u4e86\u6570\u4e2a\u6570\u91cf\u7ea7\u3002\u51ed\u501f\u51e0\u767e\u7eb3\u79d2\u7684\u52a8\u529b\u5b66\u6a21\u62df\uff0cAI2BMD \u5c55\u73b0\u4e86\u5728\u63a2\u7d22\u86cb\u767d\u8d28\u6784\u8c61\u7a7a\u95f4\u3001\u9884\u6d4b\u6838\u78c1\u5171\u632f\u5b9e\u9a8c\u6570\u636e\u4ee5\u53ca\u6a21\u62df\u86cb\u767d\u8d28\u6298\u53e0\u8fc7\u7a0b\u7b49\u65b9\u9762\u7684\u5353\u8d8a\u80fd\u529b\u3002\u4e0e\u4f20\u7edf\u5206\u5b50\u5bf9\u63a5\u3001\u7ecf\u5178\u52a8\u529b\u5b66\u6a21\u62df\u65b9\u6cd5\u76f8\u6bd4\uff0cAI2BMD \u7cfb\u7edf\u5728\u8ba1\u7b97\u7ed3\u5408\u81ea\u7531\u80fd\u65b9\u9762\u4e5f\u6709\u660e\u663e\u4f18\u52bf\u3002 AI2BMD \u6a21\u62df\u7cfb\u7edf\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/www.biorxiv.org\/content\/10.1101\/2023.07.12.548519v1 \u590d\u8d5b\u4e2d\uff0c\u56e2\u961f\u8fd0\u7528\u81ea\u4e3b\u5f00\u53d1\u7684\u5206\u5b50\u5efa\u6a21\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b ViSNet [2] \u5316\u5408\u7269\u5206\u5b50\u8fdb\u884c\u4e86\u8868\u5f81\u5b66\u4e60\u3002ViSNet \u662f AI2BMD \u6a21\u62df\u7cfb\u7edf\u4e2d\u7684\u673a\u5668\u5b66\u4e60\u52bf\u80fd\u51fd\u6570\u3002\u4f5c\u4e3a\u4e00\u79cd\u7b49\u53d8\u7684\u51e0\u4f55\u589e\u5f3a\u56fe\u795e\u7ecf\u7f51\u7edc\uff0cViSNet \u80fd\u5728\u7ebf\u6027\u8ba1\u7b97\u7684\u590d\u6742\u5ea6\u4e0b\u63d0\u53d6\u51e0\u4f55\u7279\u5f81\uff08\u8ddd\u79bb\u3001\u89d2\u5ea6\u3001\u4e8c\u9762\u89d2\u7b49\uff09\u3002\u5728\u591a\u4e2a\u5206\u5b50\u52a8\u529b\u5b66\u57fa\u51c6\uff08\u5305\u62ec MD17\u3001rMD17 \u548c MD22\uff09\u4e0a\uff0cViSNet \u8868\u73b0\u5747\u4f18\u4e8e\u5176\u4ed6\u5148\u8fdb\u65b9\u6cd5\uff0c\u540c\u65f6\u4e5f\u5728 QM9 \u548c Molecule3D \u6570\u636e\u96c6\u4e0a\u5b9e\u73b0\u4e86\u5353\u8d8a\u7684\u91cf\u5b50\u5316\u5b66\u6027\u8d28\u9884\u6d4b\u3002 \u5206\u5b50\u5efa\u6a21\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b ViSNet \u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/arxiv.org\/abs\/2210.16518v1 \u56e2\u961f\u5728\u590d\u8d5b\u9636\u6bb5\uff0c\u8fd8\u5229\u7528\u81ea\u4e3b\u7814\u53d1\u7684\u9996\u4e2a\u86cb\u767d\u5927\u5206\u5b50\u5168\u6784\u8c61\u7a7a\u95f4\u6570\u636e\u96c6 AIMD-Chig [3] \u548c\u5c0f\u5206\u5b50\u516c\u5f00\u6570\u636e\u96c6 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