Variational quantum algorithms utilize parameterized circuits many times during training, at new parameter values, over batches of data, and with gradients. Pauli propagation approximates the expectation values of such circuits classically by evolving the observable in the Heisenberg picture as a truncated sum of Pauli strings. We present PADO-Pauli, a GPU engine for Pauli propagation that compiles a circuit and its observables once into sparse matrices in which each rotation angle contributes only a cosine and a sine factor, so every later evaluation reuses the compiled program. It evaluates batches of parameters and data inputs embedded as rotation angles. By default its gradients come from a vector-Jacobian product registered with PyTorch's automatic differentiation, so they flow through the angles to any classical layer that produces them. PADO-Pauli also provides truncation by Pauli weight and coefficient size, and noise channels. Zero-filtering removes terms that do not contribute to an expectation value in the all-zero reference state and makes the batched forward pass about 1.5 times faster. Compared to cuPauliProp on an NVIDIA A100, PADO-Pauli evaluates up to 10 times faster on 4 to 12 qubits and uses up to 3.1 times less memory on 16 qubits. We check its accuracy against exact statevector simulation up to 28 qubits. These features make PADO-Pauli a practical toolkit for training variational quantum algorithms, including quantum machine learning models.
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42 pages, 13 figures, 10 tables. Code available at https://github.com/Norma-Q/PADO-Pauli
Variational quantum algorithms utilize parameterized circuits many times during training, at new parameter values, over batches of data, and with gradients. Pauli propagation approximates the expectation values of such circuits classically by evolving the observable in the Heisenberg picture as a truncated sum of Pauli strings. We present PADO-Pauli, a GPU engine for Pauli propagation that compiles a circuit and its observables once into sparse matrices in which each rotation angle contributes only a cosine and a sine factor, so every later evaluation reuses the compiled program. It evaluates batches of parameters and data inputs embedded as rotation angles. By default its gradients come from a vector-Jacobian product registered with PyTorch's automatic differentiation, so they flow through the angles to any classical layer that produces them. PADO-Pauli also provides truncation by Pauli weight and coefficient size, and noise channels. Zero-filtering removes terms that do not contribute to an expectation value in the all-zero reference state and makes the batched forward pass about 1.5 times faster. Compared to cuPauliProp on an NVIDIA A100, PADO-Pauli evaluates up to 10 times faster on 4 to 12 qubits and uses up to 3.1 times less memory on 16 qubits. We check its accuracy against exact statevector simulation up to 28 qubits. These features make PADO-Pauli a practical toolkit for training variational quantum algorithms, including quantum machine learning models.
We develop a backpropagation algorithm for evaluating parameter gradients in quantum circuits using Pauli propagation simulation. The method has computational complexity comparable to that of standard sparse Pauli simulation techniques, while producing gradients whose accuracy is of the same order as the corresponding observable expectation values. By exploiting the reversibility of quantum circuits, the algorithm reduces the memory cost by a factor of O(nparam) compared with conventional reverse-mode automatic differentiation, where nparam denotes the number of parameters in the circuit. Compared with finite difference methods, the algorithm is O(nparam) more efficient in function evaluations. These features enable efficient and accurate classical optimization of quantum circuits for applications such as state preparation and time-evolution compression, while also allowing operator-complexity measures such as the operator stabilizer Rényi entropy to be monitored and regularized during optimization. We demonstrate the method by optimizing low-energy state-preparation circuits for transverse-field Ising models in one, two, and three dimensions and for the three-dimensional Heisenberg model, and by compressing two-dimensional time-evolution circuits.
Quantum Machine Learning models typically require expensive on-chip training procedures and often lack efficient gradient estimation methods. By employing Pauli propagation, it is possible to derive a symbolic representation of observables as analytic functions of a circuit's parameters. Although the number of terms in such functional representations grows rapidly with circuit depth, suitable choices of ansatz and controlled truncations on Pauli weights and trigonometric degree components yield accurate yet tractable estimators of the target observables. With the right ansatz design, this approach can be extended to system sizes beyond the reach of classical statevector simulation, enabling scalable training for larger quantum systems. This also enables a form of classical pre-training through gradient-based optimization prior to deployment on quantum hardware. The proposed approach is demonstrated on the Variational Quantum Eigensolver for obtaining the ground state of the ANNNI spin model on 32 qubits, showing that accurate results can be achieved with a scalable and computationally efficient procedure.
Scaling parametrized quantum circuits to a larger number of qubits is a central challenge in Quantum Machine Learning: gradient estimation via the parameter-shift rule quickly becomes prohibitively expensive, while gradient-free optimizers offer limited convergence guarantees. We apply the Pauli propagation framework to a broad class of Quantum Machine Learning problems in which the loss is expressed as a function of expectation values of the circuit's observables, while keeping the relevant quantity of interest, such as the quantum state or its samples, classically intractable to compute. By propagating the observables backward through the circuit, we obtain an explicit parametric expression for the loss that can be minimized entirely on classical hardware. We also present complementary strategies to make propagation tractable at large scale, including weight-based and degree-based truncations and pruning heuristics. We demonstrate the approach on two benchmarks run on 64-qubit circuits: Variational Quantum Eigensolver on a two-dimensional Ising model, and training of a discrete-type generative model for binary images. In both cases, the classically pre-trained parameters are deployed on the IBM quantum processor ibm_berlin. For generative learning, we additionally show that the circuits considered here require substantially fewer parametrized gates than IQP-style ansätze, reducing transpilation overhead and making deployment on current quantum hardware feasible.
Efficient manipulation of Pauli-algebraic objects is a key bottleneck in the classical emulation and benchmarking of quantum algorithms for chemistry and many-body physics. This bottleneck appears in Hamiltonian construction, variational ansatz preparation, expectation-value and gradient evaluation, and real-time propagation, all of which require repeated Pauli-algebra operations. Here, we present a high-performance Pauli-algebra framework tailored to quantum many-body and quantum-chemical simulations. The framework combines compact binary symplectic encoding, canonical coefficient reduction, and grouped sparse operator representations that exploit shared bit-flip patterns among Pauli strings. The resulting Julia/C\texttt{++} implementation accelerates Pauli multiplication, Hamiltonian construction, and operator--state multiplication in sparse and symmetry-adapted many-electron spaces. Benchmarks demonstrate efficient Hamiltonian construction, large-active-space VQE and ADAPT-VQE calculations, and real-time variational dynamics on modern multicore CPU and GPU architectures. These results show that structure-aware Pauli-algebra engines provide a scalable classical backend for developing and benchmarking quantum algorithms in quantum chemistry and many-body simulation.
Variational Quantum Algorithms (VQAs) are a central class of hybrid quantum–classical methods for optimization on noisy intermediate-scale quantum (NISQ) hardware. Their scalability is constrained by the cost of gradient evaluation via the parameter-shift rule, whose complexity grows with both the number of circuit parameters and Pauli terms in the Hamiltonian, quickly dominating runtime for deep circuits or large qubit counts. We present TREV (Tensor-Ring Evaluated Variational algorithms), a Python library that accelerates VQA simulation through batched parameter evaluation within tensor-ring state representations . By amortizing contraction and sampling costs across multiple parameter shifts, TREV exploits GPU-parallel tensor contractions to achieve substantial runtime reduction with tunable memory–throughput trade-offs. Implemented in PyTorch, the framework supports both deterministic contraction-based and stochastic sampling-based evaluations. Benchmarks on Max-Cut, Traveling Salesperson Problem (TSP), and molecular ground-state energy estimation (H 2 , H 4 , LiH, BeH 2 ) show comparable accuracy and up to 97% runtime reduction over sequential evaluation, while outperforming PennyLane, TensorCircuit, and Qiskit in runtime scalability. The chemistry benchmarks further demonstrate that TREV handles arbitrary Pauli Hamiltonians beyond QUBO formulations, broadening its applicability to quantum chemistry.
Accurately estimating observables on noisy quantum devices remains a central challenge for near-term quantum algorithms. While quantum error mitigation techniques can reduce noise-induced bias, they often rely on unverifiable assumptions about the circuit noise, and cannot guarantee the magnitude of residual bias error. Here, rather than using classical resources to mitigate a noisy quantum circuit execution, we propose a hybrid algorithm that uses quantum resources to improve the accuracy of approximate classical Pauli-path simulation. Our protocol, Quantum Enhanced Pauli Propagation (QuEPP), uses Clifford perturbation theory (CPT) to construct a classically simulable ensemble of Clifford circuits from the low-order terms in CPT, which directly provide the approximate classical Pauli-path simulation of the target circuit. Noisy quantum expectation values of this ensemble are then used to infer a global rescaling factor that corrects quantum execution of the target circuit, providing higher-order contributions absent from the truncated low-order classical simulation. This approach requires no noise characterization, applies to arbitrary circuits, and provides a provable route to asymptotically unbiased estimates. Using IBM Heron hardware, we demonstrate QuEPP on 2D random mirror circuits of up to 49 qubits and circuit depth 80, as well as Trotterized Hamiltonian evolution, showing consistent improvements beyond classical CPT and unmitigated quantum results. QuEPP offers a simple, scalable, and model-free framework for enabling accurate quantum computation in the pre-fault-tolerant era.