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Xiang-Zheng Fu

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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 to viable clinical candidates.

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

MultiGeo: Predicting Drug-Target Affinity via Adaptive Multi-Conformation Ensemble Learning

MultiGeo is a DTA prediction framework that explicitly leverages multiple protein conformations rather than a single snapshot, and introduces a disagreement-aware gating mechanism that adaptively fuses this ensemble representation with the dominant structure only when the additional conformers provide complementary information.

Rui-Da Zeng, Cheng Guo, Ya-Jie Meng et al. · 0 citations

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