Quantum Circuit Optimization

Significant efforts are currently being directed toward the implementation of large-scale quantum information processors, but realizing useful quantum advantage also requires the development of efficient quantum algorithms. While for many practical problems the dominant resource costs are associated with a small set of computational primitives, optimizing them in the quantum setting presents unique challenges, including a reversibility constraint absent from ordinary classical computation. Here we introduce an evolutionary framework in which large language models (LLMs) propose circuit designs and an independent evaluator verifies and scores them. We apply this framework to tasks spanning numerical computation, chemistry, optimization, quantum simulation, and number theory. In seven of the eight tasks, the discovered circuits significantly reduce both Toffoli and qubit counts relative to the state of the art. In the eighth, the search discovers a new reversible architecture for prime-field modular inversion. By handling reversibility differently, the architecture makes divsteps -- a classical algorithm previously impractical for reversible integer arithmetic -- viable and substantially improves the Toffoli-qubit trade-off for modular inversion. These results open the door for evaluator-guided LLM co-design of new algorithmic structures for quantum computation.

Angle-encoded variational quantum circuits implement truncated Fourier series. For one-dimensional inputs, a single-qubit re-uploading (serial) circuit represents every function that a multi-qubit circuit with the same encoding budget $E$ can; we find that this exchange of width for depth is not free in first-order training. Because its state lives on the Bloch sphere, all parameters of the serial circuit move the state, at each input, along one complex direction, which we call phase-locking. We prove that this costs no Fourier direction but leaves no direction to spare: however many parameters it has, the serial circuit has at most $2E+2$ tangent directions, one more than its $2E+1$ Fourier coefficients need, while a two-qubit control with the same encoding budget and model class generically has at least $6E+6$. The cost in training is measured against this control, as the number of runs out of 100 that reach the optimum within a fixed step budget. On an exact loss with flat-spectrum targets the gap grows with $E$; at $E=32$ the serial circuit converges in 3, 53 and 83 runs under gradient descent, Adam and Levenberg--Marquardt, the control in 99, 100 and 100. On three real-world series, at matched parameter counts, the serial circuit reaches the least-squares optimum in at most 9 runs under Adam and in 32 to 93 under Levenberg--Marquardt, the control in at least 98 and in all 100; its held-out error is up to about $1.5$ times that of the control under Adam, but no larger in the typical run under Levenberg--Marquardt.

Quantum circuit optimization replaces a circuit with an equivalent one of fewer gates and lower depth, reducing execution cost and error rate. We ask whether a generative model can learn this transformation directly from examples, rather than selecting from a fixed rewrite library or rigid algebraic routines. We present Bridge of $Ψ$'s (BOPS), a generative model based on Schrödinger bridges, using a custom denoiser architecture, that learns a transformation from a source circuit into an equivalent optimized circuit. We train it on data constructed to be hard for existing optimizers, by applying rewrite rules backwards so that each input has a known lower-cost target. On held-out 8 qubits $\times$ 64 depth Clifford+$T$ circuits, BOPS reduces gate count by $2.46\times$ and depth by $2.45\times$ in geometric mean, outperforming all nine baseline optimizers. This constitutes the first generative model bridging quantum circuits and frontier machine learning methods, opening up the quantum compilation stack to learned optimization along multiple axes.

Quantum circuits are central to implementing quantum algorithms on quantum devices, where quantum gates must be reversible. Many quantum algorithms rely on Boolean functions, which must therefore be implemented reversibly within quantum circuits. Reversible circuit synthesis provides a way to translate such Boolean functions into reversible circuits. Binary decision diagrams (BDDs) offer a scalable approach to this task, but the resulting BDDs and circuits depend heavily on variable ordering. Existing ordering heuristics commonly minimize BDD size because it is closely tied to the circuit size. However, BDD size is an imperfect proxy for the quantum cost of the synthesized circuit (QCC). We propose QuantumEvo, an evolutionary framework that uses an LLM as a heuristic generator for QCC-aware BDD variable ordering. Instead of predicting orderings directly, QuantumEvo searches over ordering heuristics initialized from multiple heuristic families. Candidate heuristics directly manipulate variable orderings using standard BDD operations and are selected by downstream QCC. The discovered heuristic, HGA-QE, modifies the sifting step inside a genetic algorithm so that the procedure is better aligned with QCC. Across the benchmark set, HGA-QE achieves a 70.9% tie-or-win rate against the per-function best baseline and is strictly best on 13.5% of the functions. The results demonstrate broadly competitive QCC performance, with HGA-QE showing a clearer relative advantage in strict wins on the two benchmark suites drawn from sources different from the data used for heuristic discovery.

Effective implementation of high-level quantum gates is essential for practical quantum computing. In this work, we presented, to the best of our knowledge, the first reported 12-CNOT decomposition of the double qubit excitation operator. We compared our new circuit with the previous SOTA 13-CNOT circuits in 4 different metrics. Our new circuit has the lowest CNOT count (12), lowest CNOT depth (8, roughly 27% reduction), and lowest total circuit depth (15, 25% reduction) among all the previous SOTA circuits. With output qubit relabeling, the CNOT depth can be further reduced to 7 (roughly 36% reduction from 11). Further, we only added 2 extra 1q gates (from 11 to 13) compared to the best of the SOTA circuits. As the double qubit excitation operator can be used as a building block hundreds or thousands of times in practical quantum algorithms, any reduction in such primitives compounds over the full circuit, resulting in significant overall resource savings.

Quantum software engineering is an emerging research field focusing on efficiently embedding the quantum programming paradigm into existing software ecosystems. A key aspect of this field is the realization of quantum algorithms using gate-based programming and the subsequent low-level optimization of the resulting quantum circuits, a process that is commonly performed by so-called transpilation pipelines. One significant challenge in these pipelines is determining which optimizations to apply to a given circuit. This decision is usually based on fixed default configurations that are uniformly applied to all circuits, frequently resulting in missed opportunities for more aggressive circuit optimization. In this work, we tackle this challenge by applying autotuning with supervised machine learning to develop an automated method for selection of transpiler passes. To train our machine-learning models, we employ feature-model based sampling to generate a representative dataset that examines how different combinations of Qiskit transpiler passes perform across thousands of circuits drawn from the state-of-the-art benchmarking suite MQT Bench. Using these data, we build a predictive model extension for the Qiskit transpilation pipeline that uses a machine learning model to automatically select combinations of transpiler passes aiming to achieve a maximum reduction in two-qubit gates. Our empirical evaluation shows that the combinations selected by our model are never outperformed by Qiskit's optimization levels, achieve on average an additional 19.1$\%$ - 32.4$\%$ reduction in two-qubit gates, and for some circuits finds reductions of up to $95.8\%$ in cases where Qiskit achieves no reduction at all.

Quantum circuit optimization for fault-tolerant computing requires exact functional equivalence while minimizing expensive non-Clifford resources such as T gates. We study this problem using a compact 44.8M-parameter encoder-decoder transformer with structured circuit tokenization, evaluating on parameterized circuits (2-6 qubits) and Clifford+T circuits (3-6 qubits). On parameterized circuits, a hybrid approach -- structure from the transformer, angles from classical optimization -- achieves median fidelity 1.000 on 3-6 qubit circuits. On Clifford+T circuits, where all gates are discrete and no post-processing is possible, the model learns valid syntax and accurate T-Count statistics, yet exact equivalence degrades sharply with target length -- from 88% on circuits with <=9 gates to near zero beyond 26 gates. We trace this failure to autoregressive drift: early-token divergence cascading irrecoverably through left-to-right decoding. Two levers partially mitigate the drift: inference-time strategies that generate multiple candidates and select via equivalence verification raise exact-match rates from 7% to 22.5%, while scaling training data by 2.5x pushes them to 39.5%. Yet the degradation with target length persists -- even with more data, exact equivalence drops from 94% on short circuits to under 4% beyond 26 gates. The contrast between settings is our central finding: when approximate outputs can be rescued by post-processing, the transformer succeeds; when exact discrete correctness is required, autoregressive drift limits reliability, with both inference-time search and data scaling as effective levers while training-side fine-tuning and model-level diversification are not.

Quantum circuit routing is a key step in compiling programs for noisy intermediate-scale quantum processors. Routes that appear efficient by standard overhead metrics can still lose fidelity when they pass through poorly calibrated couplers. We study a calibration-aware graph reinforcement-learning router that uses same-day IBM Heron r2 calibration data to choose hardware-edge SWAPs. We train the policy with proximal policy optimization and evaluate it with exact simulated fidelity across nine Munich Quantum Toolkit (MQT) Bench circuits and three calibration snapshots. Across these evaluations, pooled mean exact fidelity is $0.727$, compared with $0.440$ for SABRE-best20 and $0.481$ for target-aware SABRE. We observed that fidelity gains came with higher routed two-qubit counts and were concentrated in 5 qubit and 8 qubit circuit families; under the fixed tree action graph, all 10 qubit families favored SABRE-best20. Overall, our results show that calibration-aware learned routing can improve fidelity beyond gate-count-driven compilation.

Training parameterised quantum circuits (PQCs) on quantum hardware is bottlenecked by the measurement cost of gradient estimation, which under the parameter-shift rule scales linearly in the number of trainable parameters and dominates the total shot budget of training at scale. In this work, we propose a framework of forward gradient estimators for PQCs, based on the forward mode of automatic differentiation, that yields an unbiased estimator of the gradient by averaging a freely tunable number of random directional derivatives and recovers SPSA, random coordinate descent, and the parameter-shift rule as limiting cases, with no ancilla qubits or controlled-gate overhead. We prove that stochastic quantum forward gradient descent converges under standard assumptions, with an explicit second-moment expansion that interpolates between the single-direction extreme of SPSA and the full-gradient extreme of parameter-shift. Within this framework we derive QUIVER (Quantum Iterative V-adaptive Estimator Rule), an adaptive optimiser for parameterised circuits whose update rule follows from a closed-form minimum measurement-cost allocation. We show numerically that forward gradients train Hamming-weight-preserving orthogonal quantum neural networks with up to 60 qubits and 1770 parameters on the ECG5000 and MNIST datasets orders of magnitude more efficiently than the parameter-shift rule. We also demonstrate that our proposed QUIVER optimiser can outperform iCANS and gCANS measurement-frugal optimisers on optimisation problems using the quantum approximate optimisation algorithm and quantum simulation with the variational quantum eigensolver.

Trotter Suzuki product formulas are the standard route to Hamiltonian evolution on noisy intermediate-scale quantum (\NISQ{}) hardware, but their accuracy depends on three coupled choices: term grouping, product-formula order, and time-step allocation. Grouping and order are discrete, which makes direct gradient optimization infeasible and forces existing compilers to rely on static heuristics. We describe P-GONE, a method that combines a conditional diffusion model (D3PM + DDPM), a graph neural network (\GNN{}) encoder, and closed-loop REINFORCE fine-tuning to jointly learn grouping, order, and time-step optimization over a mixed discrete-continuous space. Under fidelity-matched conditions ($F \geq 0.95$), the method achieves circuit depth 86 versus 1673 for Qiskit fourth-order (ungrouped, Suzuki-4), about $19.4\times$ compression, and 141 for Paulihedral (first-order Trotter), about $1.6\times$ compression. At $T=0.90$ the method also beats the Qiskit group-commuting teacher (65 vs 103, $1.6\times$ compression), though at $T=0.95$ the teacher still leads -- a stratified pattern that points toward fidelity-aware fine-tuning. Under a standard depolarizing noise model, the method achieves noisy fidelity roughly $2\times$ the Qiskit fourth-order baseline (0.743 vs 0.380). Ablation shows a clear hierarchy: order learning $>$ time allocation $>$ grouping. Best-of-N sampling ($N=32$ is a practical sweet spot) and CFG guidance give flexible fidelity-depth trade-offs at inference. The method works well on structured Hamiltonians (TFIM, Heisenberg), but random Pauli Hamiltonians fail entirely at $T \geq 0.95$ -- a boundary that defines where the method applies.

Qubit routing is a fundamental problem in quantum compilation, known to be NP-hard. Its dynamic nature makes local routing decisions propagate and compound over time, making global efficient solutions challenging. Existing heuristic methods rely on local rules with limited lookahead, while recent learning-based approaches often treat routing as a generic sequential decision problem without fully exploiting its underlying structure. In this paper, we introduce QAP-Router, framing qubit routing based on a dynamic Quadratic Assignment Problem (QAP) formulation. By modeling logical interactions, or quantum gates, as flow matrices and hardware topology as a distance matrix, our approach captures the interaction-distance coupling in a unified objective, which defines the reward in the reinforcement learning environment. To further exploit this structure, the policy network employs a solution-aware Transformer backbone that encodes the interaction between the flow matrix and the distance matrix into the attention mechanism. We also integrate a lookahead mechanism that blends naturally into the QAP framework, preventing myopic decisions. Extensive experiments on 1,831 real-world quantum circuits from the MQTBench, AgentQ and QUEKO datasets show that our method substantially reduces the CNOT gate count of routed circuits by 15.7%, 30.4% and 12.1%, respectively, relative to existing industry compilers.

We consider the problem of synthesizing Clifford quantum circuits for devices with all-to-all qubit connectivity. We approach this task as a reinforcement learning problem in which an agent learns to discover a sequence of elementary Clifford gates that reduces a given symplectic matrix representation of a Clifford circuit to the identity. This formulation permits a simple learning curriculum based on random walks from the identity. We introduce a novel neural network architecture that is equivariant to qubit relabelings of the symplectic matrix representation, and which is size-agnostic, allowing a single learned policy to be applied across different qubit counts without circuit splicing or network reparameterization. On six-qubit Clifford circuits, the largest regime for which optimal references are available, our agent finds circuits within one two-qubit gate of optimality in milliseconds per instance, and finds optimal circuits in 99.2% of instances within seconds per instance. After continued training on ten-qubit instances, the agent scales to unseen Clifford tableaus with up to thirty qubits, including targets generated from circuits with over a thousand Clifford gates, where it achieves lower average two-qubit gate counts than Qiskit's Aaronson-Gottesman and greedy Clifford synthesizers.

Deep reinforcement learning for quantum circuit optimization faces three bottlenecks: replay buffers that overlook temporal difference (TD) target reliability, curriculum-based architecture search requiring a full quantum-classical evaluation after every edit, and the discard of noiseless trajectories when retraining under hardware noise. We address these limitations by treating replay as a central algorithmic lever. We introduce ReaPER+, an annealed replay rule that transitions from TD-error prioritization to reliability-aware sampling as value estimates mature. ReaPER+ achieves up to 4x higher sample efficiency than fixed PER, ReaPER, and uniform replay, while matching prior on-policy solution quality with up to 32x fewer interactions At 12 qubits, fixed ReaPER reaches the lowest energy error in the fewest steps, while PER and uniform replay find more compact circuits at higher error. On tasks scaling to 20 qubits, ReaPER+ retains its advantage, demonstrating that reliability-aware annealing extends beyond small-system benchmarks. LunarLander-v3 confirms that the ReaPER+ is domain-agnostic, it improves success rates by up to 26.8% over PER and 21.8% over fixed ReaPER, with a 3% AUC gain over both. We further introduce OptCRLQAS, which amortizes quantum-classical evaluations across multiple architectural edits, reducing training wall-clock time by up to 67.5% on 12-qubit without degrading solution quality. Finally, lightweight replay-buffer transfer warm-starts noisy optimization from noiseless trajectories, without weight transfer or $ε$-greedy pretraining, reducing steps to chemical accuracy by 85-90% and final energy error by up to 90% relative to from-scratch learning. Transfer gains increase with system size. Together, these results establish experience storage, sampling, and transfer as decisive levers for sample efficient, noise-aware quantum circuit optimization.

We cast the design of parameterized quantum circuits as a four-player potential game whose state is a circuit directed acyclic graph (DAG) and whose players encode trainability, non-stabilizerness, task performance, and hardware cost. Per-player restricted action sets factorize the move space into append, remove, retype, and rewire operations; a block-coordinate $\varepsilon$-Nash residual $δ_\text{Nash}$ certifies that no single player can improve unilaterally. A single weight sweep on MaxCut $K_4$ traces a Pareto frontier from a Clifford endpoint $(M_2/n,\langle H\rangle)=(0,4.00)$ to a non-Clifford endpoint $(0.48,3.30)$. On three four-qubit hardware topologies (heavy-hex, $2\times 2$ grid, Rydberg all-to-all), Nash search achieves the highest mean potential; on the $2\times 2$ grid Nash reaches the theoretical ceiling $Φ_\text{max}=4.10$ on two of five seeds while the simulated-annealing baseline does so on one; paired Wilcoxon tests over five seeds cannot reject the null on any single topology ($p\ge 0.22$). On LiH/STO-3G, seeding Nash from a 58-gate Givens-doubles ansatz produces a 48-operation, depth-25 circuit retaining $97.7\%$ of the correlation energy while simultaneously reducing gate count, increasing non-stabilizerness, and controlling trainability. The framework is complementary to energy-only searches such as ADAPT-VQE and k-UpCCGSD, which reach chemical accuracy with fewer operations but do not optimize the other three axes.

Quantum circuit optimization is a central task in Quantum Computing, as current Noisy Intermediate Scale Quantum devices suffer from error propagation that often scales with the number of operations. Among quantum operations, the CNOT gate is of fundamental importance, being the only 2-qubit gate in the universal Clifford+T set. The problem of CNOT gates minimization has been addressed by heuristic algorithms such as the well-known Patel-Markov-Hayes (PMH) for linear reversible synthesis (i.e., CNOT minimization with no topological constraints), and more recently by Reinforcement Learning (RL) based strategies in the more complex case of topology-aware synthesis, where each CNOT can act on a subset of all qubits pairs. In this work we introduce AlphaCNOT, a RL framework based on Monte Carlo Tree Search (MCTS) that address effectively the CNOT minimization problem by modeling it as a planning problem. In contrast to other RL- based solution, our method is model-based, i.e. it can leverage lookahead search to evaluate future trajectories, thus finding more efficient sequences of CNOTs. Our method achieves a reduction of up to 32% in CNOT gate count compared to PMH baseline on linear reversible synthesis, while in the constraint version we report a consistent gate count reduction on a variety of topologies with up to 8 qubits, with respect to state-of-the-art RL-based solutions. Our results suggest the combination of RL with search-based strategies can be applied to different circuit optimization tasks, such as Clifford minimization, thus fostering the transition toward the "quantum utility" era.

Efficient ground state search is fundamental to advancing combinatorial optimization problems and quantum chemistry. While the Variational Imaginary Time Evolution (VITE) method offers a useful alternative to Variational Quantum Eigensolver (VQE), and Quantum Approximate Optimization Algorithm (QAOA), its implementation on Noisy Intermediate-Scale Quantum (NISQ) devices is severely limited by the gate counts and depth of manually designed ansatz. Here, we present an automated framework for VITE circuit design using Double Deep-Q Networks (DDQN). Our approach treats circuit construction as a multi-objective optimization problem, simultaneously minimizing energy expectation values and optimizing circuit complexity. By introducing adoptive thresholds, we demonstrate significant hardware overhead reductions. In Max-Cut problems, our agent autonomously discovered circuits with approximately 37% fewer gates and 43% less depth than standard hardware-efficient ansatz on average. For molecular hydrogen ($H_2$), the DDQN also achieved the Full-CI limit, with maintaining a significantly shallower circuit. These results suggest that deep reinforcement learning can be helpful to find non-intuitive, optimal circuit structures, providing a pathway toward efficient, hardware-aware quantum algorithm design.

Quantum machine learning offers promising advantages for classification tasks, but noise, decoherence, and connectivity constraints in current devices continue to limit the efficient execution of feature map-based circuits. Gate Assessment and Threshold Evaluation (GATE) is presented as a circuit optimization methodology that reduces quantum feature maps using a novel gate significance index. This index quantifies the relevance of each gate by combining fidelity, entanglement, and sensitivity. It is formulated for both simulator/emulator environments, where quantum states are accessible, and for real hardware, where these quantities are estimated from measurement results and auxiliary circuits. The approach iteratively scans a threshold range, eliminates low-contribution gates, generates optimized quantum machine learning models, and ranks them based on accuracy, runtime, and a balanced performance criterion before final testing. The methodology is evaluated on real-world classification datasets using two representative quantum machine learning models, PegasosQSVM and Quantum Neural Network, in three execution scenarios: noise-free simulation, noisy emulation derived from an IBM backend, and real IBM quantum hardware. The structural impact of gate removal in feature maps is examined, compatibility with noise-mitigation techniques is studied, and the scalability of index computation is evaluated using approaches based on density matrices, matrix product states, tensor networks, and real-world devices. The results show consistent reductions in circuit size and runtime and, in many cases, preserved or improved predictive accuracy, with the best trade-offs typically occurring at intermediate thresholds rather than in the baseline circuits or in those compressed more aggressively.

Angle-encoded variational quantum circuits admit a truncated Fourier series representation of their output, but approximating functions with maximum frequency $ω_{\max}$ using fixed unary encoding requires $\mathcal{O}(ω_{\max})$ encoding gates. Trainable-frequency (TF) circuits promise a reduction by learning the data-encoding prefactors alongside the ansatz parameters, adapting the accessible frequency spectrum to the target during training. We identify a practical barrier that prevents this promise from being realized: the prefactor gradient is suppressed by the spectral gap between the circuit's accessible frequencies and the target spectrum, independently of the ansatz parameters, confining gradient-driven prefactor movement to a narrow neighborhood of initialization. We propose ternary grid initialization -- setting prefactors to $\{1, 3, 9, \ldots, 3^{k-1}\}$ -- which ensures every target frequency within $[-ω_{\max}, ω_{\max}]$ lies within $\tfrac{1}{2}$ unit of the accessible spectrum at initialization, so that the spectral-gap bound no longer constrains the target-driven gradient to be small. This is a necessary condition for reliable convergence, whose sufficiency we establish empirically. On a synthetic benchmark with target frequencies shifted well beyond the standard initialization range, ternary initialization achieves median $R^2 = 0.997$ versus $0.18$ for unary initialization, with $100\%$ of runs achieving $R^2 > 0.95$ against $0\%$. CMA-ES with $20\times$ the evaluation budget reaches only $25\%$ success, confirming the limitation is a property of the optimization landscape rather than of gradient-based optimization specifically. Real-world validation on two benchmark datasets demonstrates consistent advantages over both fixed and trainable unary baselines.

Quantum circuit design is a key bottleneck for practical quantum machine learning on complex, real-world data. We present an automated framework that discovers and refines variational quantum circuits (VQCs) using graph-based Bayesian optimization with a graph neural network (GNN) surrogate. Circuits are represented as graphs and mutated and selected via an expected improvement acquisition function informed by surrogate uncertainty with Monte Carlo dropout. Candidate circuits are evaluated with a hybrid quantum-classical variational classifier on the next generation firewall telemetry and network internet of things (NF-ToN-IoT-V2) cybersecurity dataset, after feature selection and scaling for quantum embedding. We benchmark our pipeline against an MLP-based surrogate, random search, and greedy GNN selection. The GNN-guided optimizer consistently finds circuits with lower complexity and competitive or superior classification accuracy compared to all baselines. Robustness is assessed via a noise study across standard quantum noise channels, including amplitude damping, phase damping, thermal relaxation, depolarizing, and readout bit flip noise. The implementation is fully reproducible, with time benchmarking and export of best found circuits, providing a scalable and interpretable route to automated quantum circuit discovery.