Author

Bin Xi

Peking UniversityORCID 0000-0003-0141-2157Unclaimed ORCID profile · follow to get notified of new preprints

Biology Disciplines

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Signature Assays, Organisms & Methods

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Approach:deep learning· 3 Research Focus:drug response / drug discovery· 3 Assay:protein structure· 2 Research Focus:benchmarking· 1 Approach:machine learning (classical)· 1 Approach:transformer / foundation model· 1

Frequent Co-Authors

Bo HuangiD· 4 shared Han WangiD· 4 shared Zhenming LiuiD· 4 shared Wei FengiD· 3 shared Wenbiao ZhouiD· 3 shared Yuji WangiD· 3 shared Bowen ZhangiD· 2 shared Daohua JiangiD· 2 shared

Activity by Year

2025-2026 · peak 2/yr

Co-Author Collaboration Network

10 top collaborators · 45 mutual co-author links

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4 shared papersBioinformatics

Bo HuangORCID

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Author profile →

4 papers

Recent·Most cited

A closed-loop reinforcement learning framework for rapid compound directed optimization

Han Wang, Dehua Lu, Weiping Lyu, Siyu Xiu, Cheng Shi, Xiaonan Zhou, Bin Xi, Wei Feng, Yang Xiao, Yanming Chen, Haixian Zhang, Qi Li, Bo Huang, Zhenming Liu

This paper introduces RCDO, a closed-loop reinforcement learning framework that accelerates compound optimization by integrating experimental feedback with generative models, achieving significant improvements in drug candidate properties.

bioRxiv · Aug 27, 2026 · PreprintBioinformatics

Assessing Conformation Validity and Rationality of Deep Learning-Generated 3D Molecules

Fan Fan, Bin Xi, Xianghu Meng, Han Wang, Bowen Zhang, Qingbo Xu, Wei Feng, Wenfeng Gao, Xiaoman Wang, Yuji Wang, Hongbo Zhang, Feng Zhou, Zhenming Liu, Wenbiao Zhou, Bo Huang

This paper introduces a two-stage method to evaluate 3D molecule conformations generated by AI, achieving high speed and quantum mechanical accuracy.

Nature Communications · Feb 7, 2026Peer-reviewedBioinformatics

A unified language model bridging de novo and fragment-based 3D molecule design delivers potent CBL-B inhibitors for cancer treatment

Han Wang, Guocheng Sun, Bowen Zhang, Yang Wang, Bin Xi, Minjian Yang, Chuanyu Liu, Yuyang Ge, Fan Fan, Wei Feng, Yanhao Zhu, Yang Xiao, Yuji Wang, Zhenming Liu, Daohua Jiang, , Bo Huang

bioRxiv · Nov 13, 2025 · PreprintBioinformatics

Pocket-based molecule generation with an SE(3)-equivariant language model leads to a potent and selective HPK1 inhibitor with in vivo efficacy

Bin Xi, Han Wang, Guocheng Sun, Bowen Zhang, Ruihan Mao, Yuyang Ge, Yang Wang, Jiangtao Zhang, Yiting Pan, Feng Zhou, Yuji Wang, Zhenming Liu, Daohua Jiang, Huting Wang, Wenbiao Zhou, Bo Huang

bioRxiv · Sep 23, 2025 · PreprintBioinformatics