Automatic differentiation is an invaluable feature of machine learning and quantum machine learning software libraries. In this work, it is shown how quantum automatic differentiation can be used to solve the condensed-matter problem of computing fidelity susceptibility, a quantity whose value may be indicative of a phase transition in a system. Results are presented using simulations including hardware noise for small instances of the transverse-field Ising model, and a number of optimizations that can be applied are highlighted. Error mitigation (zero-noise extrapolation) is applied within the autodifferentiation framework to a number of gradient values required for the computation of fidelity susceptibility and a related quantity, the second derivative of the energy. Such computations are found to be highly sensitive to the additional statistical noise incurred by the error mitigation method.
Automatic differentiation is an invaluable feature of machine learning and quantum machine learning software libraries. In this work, it is shown how quantum automatic differentiation can be used to solve the condensed-matter problem of computing fidelity susceptibility, a quantity whose value may be indicative of a phase transition in a system. Results are presented using simulations including hardware noise for small instances of the transverse-field Ising model, and a number of optimizations that can be applied are highlighted. Error mitigation (zero-noise extrapolation) is applied within the autodifferentiation framework to a number of gradient values required for the computation of fidelity susceptibility and a related quantity, the second derivative of the energy. Such computations are found to be highly sensitive to the additional statistical noise incurred by the error mitigation method.
Several quantities important in condensed matter physics, quantum information, and quantum chemistry, as well as quantities required in meta-optimization of machine learning algorithms, can be expressed as gradients of implicitly defined functions of the parameters characterizing the system. Here, we show how to leverage implicit differentiation for gradient computation through variational quantum algorithms and explore applications in condensed matter physics, quantum machine learning, and quantum information. A function defined implicitly as the solution of a quantum algorithm, e.g., a variationally obtained ground- or steady-state, can be automatically differentiated using implicit differentiation while being agnostic to how the solution is computed. We apply this notion to the evaluation of physical quantities in condensed matter physics such as generalized susceptibilities studied through a variational quantum algorithm. Moreover, we develop two additional applications of implicit differentiation -- hyperparameter optimization in a quantum machine learning algorithm, and the variational construction of entangled quantum states based on a gradient-based maximization of a geometric measure of entanglement. Our work ties together several types of gradient calculations that can be computed using variational quantum circuits in a general way without relying on tedious analytic derivations, or approximate finite-difference methods.
We investigate the automatic differentiation of dominant eigensolver where only a small proportion of eigenvalues and corresponding eigenvectors are obtained. Back-propagation through the dominant eigensolver involves solving certain low-rank linear systems without direct access to the full spectrum of the problem. Furthermore, the backward pass can be conveniently differentiated again, which implies that in principle one can obtain arbitrarily higher-order derivatives of the dominant eigendecomposition process. These results allow for the construction of an efficient dominant eigensolver primitive, which has wide applications in quantum physics. As a demonstration, we compute second-order derivative of the ground-state energy and fidelity susceptibility of one-dimensional transverse-field Ising model through the exact diagonalization approach. We also calculate the ground-state energy of the same model in the thermodynamic limit by performing gradient-based optimization of uniform matrix product states. By programming these computational tasks in a fully differentiable way, one can efficiently handle the dominant eigendecomposition of very large matrices while still sharing various advantages of differentiable programming paradigm, notably, the generic nature of the implementation and free of tedious human efforts of deriving gradients analytically.
The pursuit of high-fidelity digital quantum simulation is fundamentally constrained by the inevitable presence of noise in current and near-term quantum processors. While quantum error correction ultimately promises fault-tolerance, its substantial qubit overhead renders it impractical for the noisy intermediate-scale quantum (NISQ) era. This research addresses the critical gap between hardware imperfections and simulation accuracy by designing systematic, resource-efficient machine learning (ML) error-mitigation protocols tailored specifically for digital quantum simulation. Unlike generic error-suppression methods, our approach exploits the unique structural properties of simulated quantum dynamics—including time-translation invariance, locality of interactions, and conserved quantities—to inform the training of lightweight neural networks and Gaussian process regressors. We develop a hybrid framework that combines randomized compiling with data-driven noise-inversion models, enabling real-time estimation and subtraction of both coherent and incoherent errors without exponential sampling overhead. Through extensive numerical benchmarks on spin-chain and Fermi-Hubbard models, we demonstrate that our ML protocols achieve up to an order-of-magnitude reduction in infidelity compared to standard probabilistic error cancellation and zero-noise extrapolation, while requiring fewer calibration circuits. Furthermore, we introduce an adaptive online learning scheme that continuously refines the mitigation model during the simulation runtime, automatically adjusting to time-dependent drift in hardware noise. Our results establish a practical pathway toward scalable, high-accuracy quantum simulations on existing devices, with implications for condensed matter physics, quantum chemistry, and the development of quantum advantage benchmarks.
The behavior of the ground-state fidelity susceptibility in the vicinity of a quantum critical point is investigated. We derive scaling relations describing its singular behavior in the quantum critical regime. Unlike in previous studies, these relations are solely expressed in terms of conventional critical exponents. We also describe in detail a quantum Monte Carlo scheme that allows for the evaluation of the fidelity susceptibility for a large class of many-body systems and apply it in the study of the quantum phase transition for the transverse-field Ising model on the square lattice. Finite-size analysis applied to the so-obtained numerical results confirms the validity of our scaling relations. Furthermore, we analyze the properties of a closely related quantity, the ground-state energy's second derivative, which can be numerically evaluated in a particularly efficient way. The usefulness of both quantities as alternative indicators of quantum criticality is examined.
Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the study of ground-states of condensed matter models, and the transitions between them. However, current levels of hardware noise can require extensive application of error-mitigation techniques to achieve reliable computations. In this work, we use several IBM devices to explore a finite-size spin model with multiple “phaselike” regions characterized by distinct ground-state configurations. Using preoptimized Variational Quantum Eigensolver (VQE) solutions, we demonstrate that in contrast to calculating the energy, where zero-noise extrapolation is required in order to obtain qualitatively accurate yet still unreliable results, calculations of the energy derivative, two-site spin correlation functions, and the fidelity susceptibility yield accurate behavior across multiple regions, even with minimal or no application of error-mitigation approaches. Taken together, these sets of observables could be used to identify level crossings in a simple, noise-robust manner which is agnostic to the method of ground state preparation. This work shows promising potential for near-term application to identifying quantum phase transitions, including avoided crossings and nonadiabatic conical intersections in electronic structure calculations. Published by the American Physical Society 2024
In the Quantum Supremacy regime, quantum computers may overcome classical machines on several tasks if we can estimate, mitigate, or correct unavoidable hardware noise. Estimating the error requires classical simulations, which become unfeasible in the Quantum Supremacy regime. We leverage Machine Learning data-driven approaches and Conformal Prediction, a Machine Learning uncertainty quantification tool known for its mild assumptions and finite-sample validity, to find theoretically valid upper bounds of the fidelity between noiseless and noisy outputs of quantum devices. Under reasonable extrapolation assumptions, the proposed scheme applies to any Quantum Computing hardware, does not require modeling the device's noise sources, and can be used when classical simulations are unavailable, e.g. in the Quantum Supremacy regime.