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Yang Xiao

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Book Open access Aug 2026

TCRTSdesign: End-to-End Co-Design of Antigen-Specific TCR Sequences and Structures

This work introduces TCRTSdesign, a framework that concurrently generates novel TCR sequences with specific binding capabilities to target pMHC molecules and predicts the full-atom structures of the TCR-pMHC complex, while optimizing their binding affinity.

Yang Xiao, Yu Zhao, Fandi Wu et al. · 0 citations
Open access Aug 2026

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

Generative artificial intelligence (AI) holds transformative potential for drug discovery, yet existing architectures typically operate in open loops without experimental feedback. Here we introduce rapid compound directed optimization (RCDO), a closed-loop reinforcement learning framework that accelerates the optimiza...

Han Wang, Dehua Lu, Weiping Lyu et al. · 0 citations
Book Open access Aug 2026

TCRTSdesign: End-to-End Co-Design of Antigen-Specific TCR Sequences and Structures

Designing functional T cell receptors (TCRs) for a given peptide presented by MHC (pMHC) is an emerging yet highly challenging problem in computational immunology. While recent approaches have achieved initial progress, they face two major limitations: (1) the lack of structural information from TCR–pMHC complexes in t...

Yang Xiao, Yu Zhao, Fandi Wu et al. · 0 citations

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