A Hybrid Quantum-AI Framework for Protein Structure Prediction on NISQ Devices

Yuqi Zhang; Yuxin Yang; Feixiong Chen; Cheng-Chang Lu; Nima Saeidi; Samuel L. Volchenboum; Junhan Zhao; Siwei Chen; Weiwen Jiang; Qiang Guan

arXiv · 2510.06413

A Hybrid Quantum-AI Framework for Protein Structure Prediction on NISQ Devices

Yuqi Zhang·Yuxin Yang·Feixiong Chen·Cheng-Chang Lu·Nima Saeidi·Samuel L. Volchenboum·Junhan Zhao·Siwei Chen·Weiwen Jiang·Qiang Guan

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Abstract

Variational quantum algorithms provide a direct, physics-based approach to protein structure prediction, but their accuracy is limited by the coarse resolution of the energy landscapes generated on current noisy devices. We propose a hybrid framework that combines quantum computation with deep learning, formulating structure prediction as a problem of energy fusion. Candidate conformations are obtained through the Variational Quantum Eigensolver (VQE) executed on IBM's 127-qubit superconducting processor, which defines a global yet low-resolution quantum energy surface. To refine these basins, secondary structure probabilities and dihedral angle distributions predicted by the NSP3 neural network are incorporated as statistical potentials. These additional terms sharpen the valleys of the quantum landscape, resulting in a fused energy function that enhances effective resolution and better distinguishes native-like structures. Evaluation on 375 conformations from 75 protein fragments shows consistent improvements over AlphaFold3, ColabFold, and quantum-only predictions, achieving a mean RMSD of 4.9 Å with statistical significance (p < 0.001). The findings demonstrate that energy fusion offers a systematic method for combining data-driven models with quantum algorithms, improving the practical applicability of near-term quantum computing to molecular and structural biology.

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Yuqi Zhang, Yuxin Yang, Feixiong Chen, Cheng-Chang Lu, Nima Saeidi, Samuel L. Volchenboum, Junhan Zhao, Siwei Chen, Weiwen Jiang, Qiang Guan. 2025-10-07. A Hybrid Quantum-AI Framework for Protein Structure Prediction on NISQ Devices. https://arxiv.org/abs/2510.06413

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