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Yan-Mei Yang

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#graph neural networks Open access Oct 2026

Filling the Missing Puzzle: Integrating Interaction and Evolutionary Information to Enhance Protein Fitness Prediction in Inverse Folding

Protein inverse folding, which infers compatible amino acid sequences from a given backbone structure, is central to rational protein design. Current methods rely largely on sequence recovery rate as the evaluation metric, emphasizing structural compatibility but seldom addressing function. Yet functional activity depe...

Zhi-Hao Wang, Zhong-Yang Zhang, Yan-Mei Yang et al. · bioRxiv · 0 citations

Aug 2026

Regulating Functionalities in a Photoactive Covalent Organic Framework for Selectively Synergistic Efficiency Enhancement in Photocatalytic Aerobic Oxidations

Besides the active sites, regulating the functionalities in photocatalysts is also crucial for enhancing photocatalytic efficiency. Herein, an imine‐linked 3D covalent organic framework, Py‐PA‐COF, with pts topology was synthesized and after modulating the pore microenvironment by grating different functionalities (b...

Shuo Kong, Cong-Rui Ren, Tian-Xiang Luan et al. · Advanced Functional Material... · 0 citations

Jul 2026

Native Contact Ratio as a Topological Metric for Machine Learning Based Molecular Docking.

Accurate identification of near-native ligand binding poses is a central challenge in structure-based drug design. From a physical point of view, the successful construction of a protein-ligand complex structure is dependent on whether protein and ligand can form enough atomically pairwise interactions that result in a...

Zhen-Qiang Zhang, Zhihao Wang, Yang Liu et al. · Journal of Chemical Informat... · 0 citations