<p>A central question in hybrid quantum–classical learning is whether variational quantum circuits (VQCs) preserve task-relevant information more efficiently than classical nonlinearities of equal output dimension. We study this question for drug–target interaction prediction in Alzheimer’s disease drug-repurposing workflows using a Hybrid Quantum–Classical Graph Neural Network (HQGNN). The model compresses 512-dimensional GNN embeddings into a four-qubit VQC (128<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(\times \)</EquationSource> </InlineEquation> compression) before a classical prediction head. On the DAVIS kinase benchmark, HQGNN achieves concordance index (CI) <InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(=0.527\)</EquationSource> </InlineEquation> and root mean squared error (RMSE) <InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(=0.850\)</EquationSource> </InlineEquation>, outperforming a dimension-matched classical bottleneck baseline (CI <InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(=0.500\)</EquationSource> </InlineEquation>; random ranking). Under the same compression, the quantum layer recovers 51% of the ranking signal lost by compression relative to the full classical model and yields a 5.4% relative CI gain over the classical bottleneck. This effect is obtained with 24 trainable quantum parameters (representational yield <InlineEquation ID="IEq5"> <EquationSource Format="TEX">\(\Delta \)</EquationSource> </InlineEquation>CI/parameter <InlineEquation ID="IEq6"> <EquationSource Format="TEX">\(\approx 1.13\times 10^{-3}\)</EquationSource> </InlineEquation>). Under depolarizing noise, RMSE degradation remains below 3.3% at realistic noisy intermediate-scale quantum (NISQ) levels (<InlineEquation ID="IEq7"> <EquationSource Format="TEX">\(p \le 0.01\)</EquationSource> </InlineEquation>). Because the present benchmark is evaluated on a single transductive split, these results are interpreted as controlled proof-of-concept evidence of representational efficiency rather than definitive deployment-level generalization.</p>

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Representational efficiency and noise robustness in hybrid quantum-classical graph neural networks

  • Istiyak Amin Santo,
  • Hasanul Bannah,
  • Md Serajun Nabi,
  • Hezerul Bin Abdul Karim

摘要

A central question in hybrid quantum–classical learning is whether variational quantum circuits (VQCs) preserve task-relevant information more efficiently than classical nonlinearities of equal output dimension. We study this question for drug–target interaction prediction in Alzheimer’s disease drug-repurposing workflows using a Hybrid Quantum–Classical Graph Neural Network (HQGNN). The model compresses 512-dimensional GNN embeddings into a four-qubit VQC (128 \(\times \) compression) before a classical prediction head. On the DAVIS kinase benchmark, HQGNN achieves concordance index (CI) \(=0.527\) and root mean squared error (RMSE) \(=0.850\) , outperforming a dimension-matched classical bottleneck baseline (CI \(=0.500\) ; random ranking). Under the same compression, the quantum layer recovers 51% of the ranking signal lost by compression relative to the full classical model and yields a 5.4% relative CI gain over the classical bottleneck. This effect is obtained with 24 trainable quantum parameters (representational yield \(\Delta \) CI/parameter \(\approx 1.13\times 10^{-3}\) ). Under depolarizing noise, RMSE degradation remains below 3.3% at realistic noisy intermediate-scale quantum (NISQ) levels ( \(p \le 0.01\) ). Because the present benchmark is evaluated on a single transductive split, these results are interpreted as controlled proof-of-concept evidence of representational efficiency rather than definitive deployment-level generalization.