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Xiangxiang Zeng

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Conference Open access Sep 2026

Toward Synthesizability-Aware Multi-Step Retrosynthetic Planning

This work proposes GuideRetro, a synthesizability-aware framework for multi-step retrosynthetic planning that integrates global syn-thesizability knowledge into step-wise retrosyn-thetic prediction and improves planning accuracy and search efficiency under realistic retrosynthetic settings.

Yu-Jie Chen, Ajie Lin, Tengfei Ma et al. · 0 citations
Review Open access 2026

Physics-informed deep learning: A new paradigm for macromolecular recognition and rational protein design

By delineating how physics-based priors synergize with data-driven representation learning, this review provides a comprehensive roadmap for generating physically plausible and thermodynamically stable therapeutics, ultimately accelerating the transition of computationally designed molecules from in silico blueprints t...

Hao-Bo Xie, Hao Wang, Xiao-Jun Yao et al. · 0 citations

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