Graph-Based Bayesian Optimization for Quantum Circuit Architecture Search with Uncertainty Calibrated Surrogates

Variational Quantum Algorithms (VQAs) are a leading approach to exploiting near-term quantum hardware, leveraging parameterized quantum circuits and classical optimization to achieve advantage. Despite their promise, the practical deployment of VQAs is challenged by the difficulty of designing quantum circuit architectures that balance expressivity, trainability, and hardware constraints. Existing evolutionary-based quantum neural architecture search methods address these challenges but suffer from high computational costs due to repeated training of candidate circuits. In this work, we identify a setting in which the Gram matrix of the Quantum Neural Tangent Kernel converges. Building on this observation, we design a zero-shot surrogate model to estimate candidate performance without full training, significantly accelerating the architecture search process. Using this surrogate, we propose MZeQAS, a Monte Carlo Tree Search (MCTS)-based Zero-Shot Quantum Neural Architecture Search framework for VQAs. By integrating proxy-based performance estimation with MCTS exploration, MZeQAS efficiently discovers high-performing architectures. Experimental results demonstrate that MZeQAS outperforms existing approaches in terms of both search efficiency and solution quality, providing a scalable and effective framework for advancing VQA deployment on noisy intermediate-scale quantum devices.

Variational quantum circuits (VQCs) are a leading approach to quantum machine learning on near-term devices, yet it remains unclear which circuit architecture yields the best accuracy-parameter trade-off on classical tabular data. We present a systematic empirical comparison of four VQC families -- multi-layer fully-connected (FC-VQC), residual (ResNet-VQC), hybrid quantum-classical transformer (QT), and fully quantum transformer (FQT) -- across five regression and classification benchmarks. Our key findings are: \textbf{(i)}~FC-VQCs achieve 90-96% of the $R^2$ of attention-based VQCs while using 40-50% fewer parameters, and consistently outperform equal-capacity MLPs (mean $R^2{=}0.829$ vs.\ MLP$_{720}$'s $0.753$ on Boston Housing, 3-seed average); \textbf{(ii)}FC-VQC's Type4 inter-block connectivity provides partial cross-token mixing that approximates the role of attention -- explicit quantum self-attention yields only marginal gains on most datasets while significantly increasing parameter count; \textbf{(iii)}expressibility saturates at circuit depth${\approx}\,3$, explaining why shallow VQCs already cover the Hilbert space effectively; \textbf{(iv)}~LayerNorm on the fully quantum transformer improves classification accuracy, suggesting normalization is important when all operations are quantum; \textbf{(v)}~in our noise study on Boston Housing, FQT degrades gracefully under depolarizing noise while QT collapses. All results are validated across three random seeds. These findings provide practical architectural guidance for deploying VQCs on near-term quantum hardware.

Deep reinforcement learning (RL) for quantum circuit optimization faces three fundamental bottlenecks: replay buffers that ignore the reliability of temporal-difference (TD) targets, curriculum-based architecture search that triggers a full quantum-classical evaluation at every environment step, and the routine discard of noiseless trajectories when retraining under hardware noise. We address all three by treating the replay buffer as a primary algorithmic lever for quantum optimization. We introduce ReaPER$+$, an annealed replay rule that transitions from TD error-driven prioritization early in training to reliability-aware sampling as value estimates mature, achieving $4-32\times$ gains in sample efficiency over fixed PER, ReaPER, and uniform replay while consistently discovering more compact circuits across quantum compilation and QAS benchmarks; validation on LunarLander-v3 confirms the principle is domain-agnostic. Furthermore we eliminate the quantum-classical evaluation bottleneck in curriculum RL by introducing OptCRLQAS which amortizes expensive evaluations over multiple architectural edits, cutting wall-clock time per episode by up to $67.5\%$ on a 12-qubit optimization problem without degrading solution quality. Finally we introduce a lightweight replay-buffer transfer scheme that warm-starts noisy-setting learning by reusing noiseless trajectories, without network-weight transfer or $ε$-greedy pretraining. This reduces steps to chemical accuracy by up to $85-90\%$ and final energy error by up to $90\%$ over from-scratch baselines on 6-, 8-, and 12-qubit molecular tasks. Together, these results establish that experience storage, sampling, and transfer are decisive levers for scalable, noise-robust quantum circuit optimization.