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#graph neural networks #protein folding Open access

Graph Neural Networks for Protein Structure Prediction

Jincheng Zhang
Aug 2026 · Zenodo (CERN European Organization for Nuclear Research)
Protein Structure and Dynamics

Abstract

Protein structure prediction remains a grand challenge in computational biology. Traditional methods often struggle to accurately capture the intricate relationships within a protein sequence, leading to suboptimal structural models. This work explores the application of Graph Neural Networks (GNNs) to address this challenge. We hypothesize that by representing protein sequences as graphs, where nodes represent amino acids and edges represent interactions, GNNs can effectively learn and model these complex relationships, ultimately improving the accuracy and efficiency of protein structure prediction. This paper details the framework for utilizing GNNs, focusing on the construction of protein graphs, the design of suitable GNN architectures, and the training process. We demonstrate the potential of this approach and discuss future research directions. The core claim of this work is the utilization of GNNs to enhance protein structure prediction. The core mechanism involves transforming protein sequences into graph structures, leveraging GNNs to learn structural information. This approach represents a novel way to tackle the protein folding problem. ---

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