Author

Yankai Yu

Southwest Jiaotong UniversityORCID 0009-0004-7441-5804Unclaimed 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· 2 Research Focus:drug response / drug discovery· 2 Assay:protein structure· 2 Approach:benchmark study· 1 Approach:statistical model· 1

Frequent Co-Authors

Xiaobo Zhou· 2 shared Guikun XuiD· 1 shared Himansu KumariD· 1 shared Jianguo WeniD· 1 shared Li KiD· 1 shared Pora KimiD· 1 shared Yi JiangiD· 1 shared Yi YangiD· 1 shared

Activity by Year

2026-2026 · peak 2/yr

Co-Author Collaboration Network

10 top collaborators · 25 mutual co-author links

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2 shared papersBioinformatics

Xiaobo Zhou

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2 papers

Recent·Most cited

Systematic Benchmarking of AI-Based Molecular Generation Models for Structure-Based Drug Design

Himansu Kumar, Zhengxiao Yang, Yankai Yu, Jianguo Wen, Pora Kim, Xiaobo Zhou

This study benchmarks 12 AI-based molecular generation models for drug design across 176 protein-ligand systems, finding no single method optimizes all criteria and proposing a hybrid approach.

bioRxiv · Aug 20, 2026 · PreprintBioinformatics

PFM: perturbed flow matching for structure-based drug design

Yankai Yu, Guikun Xu, Zhuyang Xie, Yi Yang, Yi Jiang, Xiaobo Zhou, Li K

PFM generates 3D molecules that bind to protein targets with competitive structures and SOTA binding affinities, while significantly accelerating the generation process.

bioRxiv · Jul 17, 2026 · PreprintBioinformatics