2602.20176
2026-06-01
q-bio.BM
cs.LG
版本更新
Cross-Chirality Generalization by Axial Vectors for Hetero-Chiral Protein-Peptide Interaction Design
通过轴向向量实现异手性蛋白质-肽相互作用设计的跨手性泛化
Ziyi Yang, Zitong Tian, Yinjun Jia, Tianyi Zhang, Jiqing Zheng, Hao Wang, Yubu Su, Juncai He, Lei Liu, Yanyan Lan
发表机构
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Department of Chemistry, Tsinghua University, Beijing, China(清华大学化学系)
;
School of Life Sciences, Tsinghua University, Beijing, China(清华大学生命科学学院)
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Anew Labs, Shanghai, China(Anew实验室)
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Tsinghua-Peking Center for Life Sciences, Beijing, China(清华大学-北京大学生命科学中心)
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Ministry of Education Key Laboratory of Bioorganic Phosphorus Chemistry and Chemical Biology, Tsinghua University, Beijing, China(教育部生物有机磷化学与化学生物学重点实验室)
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Center for Synthetic and Systems Biology, Tsinghua University, Beijing, China(合成与系统生物学中心)
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Beijing Frontier Research Center for Biological Structure, Tsinghua University, Beijing, China(北京生物结构前沿研究中心)
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Qiuzhen College, Tsinghua University, Beijing, China(齐臻学院)
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Yau Mathematical Sciences Center, Tsinghua University, Beijing, China(叶德平数学科学中心)
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Institute for AI Industry Research (AIR), Tsinghua University, Beijing, China(人工智能产业研究院(AIR),清华大学)
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AI Industry Research Innovation Center,Wuxi Research Institute for Applied Technologies, Tsinghua University(人工智能产业研究创新中心,无锡应用技术研究院,清华大学)
AI总结
提出向E(3)等变(极)向量特征注入轴向特征的方法,结合潜在扩散模型实现从同手性训练数据到异手性设计任务的跨手性泛化,首次通过湿实验验证了生成式AI从头设计D-肽结合物的有效性。