Coarse-grained intermolecular interactions on quantum processors

Variational quantum algorithms (VQAs) are promising hybrid quantum-classical methods designed to leverage the computational advantages of quantum computing while mitigating the limitations of current noisy intermediate-scale quantum (NISQ) hardware. Although VQAs have been demonstrated as proofs of concept, their practical utility in solving real-world problems—and whether quantum-inspired classical algorithms can match their performance—remains an open question. We present a novel application of the variational quantum linear solver (VQLS) and its classical neural quantum states-based counterpart, the variational neural linear solver (VNLS), as key components within a minimum map Newton solver for a complementarity-based rigid-body contact model. We demonstrate using the VNLS that our solver accurately simulates the dynamics of rigid spherical bodies during collision events. These results suggest that quantum and quantum-inspired linear algebra algorithms can serve as viable alternatives to standard linear algebra solvers for modelling certain physical systems.This article is part of the theme issue ‘Numerical analysis, spectral graph theory, orthogonal polynomials and quantum algorithms’.

Quantum machine learning stands out as one of the most promising applications of quantum computing, widely believed to possess potential quantum advantages. In the era of noisy intermediate-scale quantum, the scale and quality of quantum computers are limited, and quantum algorithms based on fault-tolerant quantum computing paradigms cannot be experimentally verified in the short term. The variational quantum algorithm design paradigm can better adapt to the practical characteristics of noisy quantum hardware and is currently one of the most promising solutions. However, variational quantum algorithms, due to their highly entangled nature, encounter the phenomenon known as the “barren plateau” during the optimization and training processes, making effective optimization challenging. This paper addresses this challenging issue by researching a variational quantum neural network optimization method based on collective intelligence algorithms. The aim is to overcome optimization difficulties encountered by traditional methods such as gradient descent. We study two typical applications of using quantum neural networks: random 2D Hamiltonian ground state solving and quantum phase recognition. We find that the collective intelligence algorithm shows a better optimization compared to gradient descent. The solution accuracy of ground energy and phase classification is enhanced, and the optimization iterations are also reduced. We highlight that the collective intelligence algorithm has great potential in tackling the optimization of variational quantum algorithms.

Variational quantum algorithms (VQAs) can potentially solve practical problems using contemporary Noisy Intermediate Scale Quantum (NISQ) computers. VQAs find near-optimal solutions in the presence of qubit errors by classically optimizing a loss function computed by parameterized quantum circuits. However, developing and testing VQAs is challenging due to the limited availability of quantum hardware, their high error rates, and the significant overhead of classical simulations. Furthermore, VQA researchers must pick the right initialization for circuit parameters, utilize suitable classical optimizer configurations, and deploy appropriate error mitigation methods. Unfortunately, these tasks are done in an ad-hoc manner today, as there are no software tools to configure and tune the VQA hyperparameters.

Differential equations (DEs) serve as the cornerstone for a wide range of scientific endeavors, their solutions weaving through the core of diverse fields such as structural engineering, fluid dynamics, and financial modeling. DEs are notoriously hard to solve, due to their intricate nature, and finding solutions to DEs often exceeds the capabilities of traditional computational approaches. Recent advances in quantum computing have triggered a growing interest from researchers for the design of quantum algorithms for solving DEs. In this work, we introduce two different architectures of a novel variational quantum algorithm (VQA) with Lagrange polynomial encoding in combination with derivative quantum circuits using the Hadamard test differentiation to approximate the solution of DEs. To demonstrate the potential of our new VQA, two well-known ordinary differential equations are used: the damped mass-spring system from a given initial condition and the Poisson equation for periodic, Dirichlet, and Neumann boundary conditions. It is shown that the proposed new VQA has a reduced gate complexity compared to previous variational quantum algorithms, for a similar or better quality of the solution.

In the field of quantum computing, variational quantum algorithms (VQAs) represent a pivotal category of quantum solutions across a broad spectrum of applications. These algorithms demonstrate significant potential for realising quantum computational advantage. A fundamental aspect of VQAs involves formulating expressive and efficient quantum circuits (namely ansatz), and automating the search of such ansatz is known as quantum architecture search (QAS). Recently reinforcement learning (RL) techniques is utilized to automate the search for ansatzes, know as RL-QAS. This study investigates RL-QAS for crafting ansatz tailored to the variational quantum state diagonalisation problem. Our investigation includes a comprehensive analysis of various dimensions, such as the entanglement thresholds of the resultant states, the impact of initial conditions on the performance of RL-agent, the phase transition behaviour of correlation in concurrence bounds, and the discrete contributions of qubits in deducing eigenvalues through conditional entropy metrics. We leverage these insights to devise an entanglement-guided admissible ansatz in QAS to diagonalise random quantum states using optimal resources. Furthermore, the methodologies presented herein offer a generalised framework for constructing reward functions within RL-QAS applicable to variational quantum algorithms.

This work studies pulse based variational quantum algorithms (VQAs), which are designed to determine the ground state of a quantum mechanical system by combining classical and quantum hardware. In contrast to more standard gate based methods, pulse based methods aim to directly optimize the laser pulses interacting with the qubits, instead of using some parametrized gate based circuit. Using the mathematical formalism of optimal control, these laser pulses are optimized. This method has been used in quantum computing to optimize pulses for quantum gate implementations, but has only recently been proposed for full optimization in VQAs. Pulse based methods have several advantages over gate based methods such as faster state preparation, simpler implementation and more freedom in moving through the state space. Based on these ideas, we present the development of a novel adjoint based variational method. This method can be tailored towards and applied in neutral atom quantum computers. This method of pulse based variational quantum optimal control is able to approximate molecular ground states of simple molecules up to chemical accuracy and is able to compete with the gate based variational quantum eigensolver in terms of total number of quantum evaluations. The total evolution time T and the form of the control Hamiltonian Hc are important factors in the convergence behavior to the ground state energy, both having influence on the quantum speed limit and the controllability of the system.

Variational quantum algorithms have the potential for significant impact on high-dimensional optimization, with applications in classical combinatorics, quantum chemistry, and condensed matter. Nevertheless, the optimization landscape of these algorithms is generally nonconvex, leading the algorithms to converge to local, rather than global, minima and the production of suboptimal solutions. In this work, we introduce a variational quantum algorithm that couples classical Markov chain Monte Carlo techniques with variational quantum algorithms, allowing the former to provably converge to global minima and thus assure solution quality. Due to the generality of our approach, it is suitable for a myriad of quantum minimization problems, including optimization and quantum state preparation. Specifically, we devise a Metropolis–Hastings method that is suitable for variational quantum devices and use it, in conjunction with quantum optimization, to construct quantum ensembles that converge to Gibbs states. These performance guarantees are derived from the ergodicity of our algorithm’s state space and enable us to place analytic bounds on its time-complexity. We demonstrate both the effectiveness of our technique and the validity of our analysis through quantum circuit simulations for MaxCut instances, solving these problems deterministically and with perfect accuracy, as well as large-scale quantum Ising and transverse field spin models of up to 50 qubits. Our technique stands to broadly enrich the field of variational quantum algorithms, improving and guaranteeing the performance of these promising, yet often heuristic, methods.

Quantum Computing and Artificial Intelligence (AI) are two transformative paradigms whose convergence holds immense potential to reshape computational science. This chapter explores the foundational principles of quantum computation and machine learning, emphasizing their interplay in addressing classically intractable problems. A systematic exposition of key quantum algorithms, such as Shor's factoring algorithm, Grover's algorithm, and the Variational Quantum Eigensolver (VQE), and particular focus is placed on variational quantum algorithms (VQAs), which have emerged as central tools in the NISQ era due to their hybrid quantum-classical nature. The experimental investigation conducted through VQE demonstrates the capability of expectation value minimization for approximating ground-state energies, with fidelity analysis offering insight into the accuracy and stability of the method. The chapter concludes with a discussion of open challenges and outlines future research directions, emphasizing error mitigation, algorithmic innovation, and the co-design of hardware and software.

Even a minor boost in solving combinatorial optimization problems can greatly benefit multiple industries. Quantum computers, with their unique information processing capabilities, hold promise for delivering such enhancements. The filtering variational quantum eigensolver (F-VQE) is a variational hybrid quantum algorithm designed to solve combinatorial optimization problems on existing quantum computers with limited qubit number, connectivity, and fidelity. In this work we employ instantaneous quantum polynomial circuits as our parameterized quantum circuits. We propose a hardware-efficient implementation that respects limited qubit connectivity and show that they halve the number of circuits necessary to evaluate the gradient with the parameter-shift rule. To assess the potential of this protocol in the context of combinatorial optimization, we conduct extensive numerical analysis. We compare the performance against three classical baseline algorithms on weighted MaxCut and the asymmetric traveling salesperson problem (ATSP). We employ noiseless simulators for problems encoded on 13–29 qubits, and up to 37 qubits on the IBMQ real quantum devices. The ATSP encoding employed reduces the number of qubits and avoids the need of constraints compared to the standard quadratic unconstrained binary optimization/Ising model. Despite some observed positive signs, we conclude that significant development is necessary for a practical advantage with F-VQE.

Variational Quantum Algorithms (VQAs) are among the most promising NISQ-era algorithms for harnessing quantum computing in diverse fields. However, the underlying optimization processes within these algorithms usually deal with local minima and barren plateau problems, preventing them from scaling efficiently. Our goal in this paper is to study alternative optimization methods that can avoid or reduce the effect of these problems. To this end, we propose to apply the Differential Evolution (DE) algorithm to VQAs optimizations. Our hypothesis is that DE is resilient to vanishing gradients and local minima for two main reasons: (1) it does not depend on gradients, and (2) its mutation and recombination schemes allow DE to continue evolving even in these cases. To demonstrate the performance of our approach, first, we use a robust local minima problem to compare state-of-the-art local optimizers (SLSQP, COBYLA, L-BFGS-B and SPSA) against DE using the Variational Quantum Eigensolver algorithm. Our results show that DE always outperforms local optimizers. In particular, in exact simulations of a 1D Ising chain with 14 qubits, DE achieves the ground state with a 100% success rate, while local optimizers only exhibit around 40%. We also show that combining DE with local optimizers increases the accuracy of the energy estimation once avoiding local minima. Finally, we demonstrate how our results can be extended to more complex problems by studying DE performance in a 1D Hubbard model.

Recurrent neural networks are a kind of recursion which takes sequence data as input and carries on the evolution of temporal dependency data. Variational quantum algorithms use classical computers as the quantum optimizer to update the circuit parameters. In this work, we propose a variational quantum algorithm of the recurrent neural network, which we dub VQRNN, to find approximate optima in the time series forecasting. Motivated by the variational quantum algorithms, we train classical activation functions to assist quantum computing. Here, unlike the quantum tensor networks (QTN) algorithm that predicts a single output feature with a single time step, our algorithm can forecast multi-output features by adjusting the recurrent hidden state. Finally, we deploy the QTN and VQRNN algorithms on the Origin Quantum platform with the numerical simulator backends using the Meteorological data set. Experimental results show that the atmospheric pressure prediction accuracy of VQRNN is 99.8864% in multi-feature forecasting tasks. In addition, we conclude that the variation-based model has an excellent performance in multi-feature output forecasting.

Solving problems related to planning and operations of large-scale power systems is challenging on classical computers due to their inherent nature as mixed-integer and nonlinear problems. Quantum computing provides new avenues to approach these problems. We develop a hybrid quantum-classical algorithm for the Unit Commitment (UC) problem in power systems which aims at minimizing the total cost while optimally allocating generating units to meet the hourly demand of the power loads. The hybrid algorithm combines a variational quantum algorithm (VQA) with a classical Benders-type heuristic. The resulting algorithm computes approximate solutions to UC in three stages: i) a collection of UC vectors capable meeting the power demand with lowest possible operating costs is generated based on VQA; ii) a classical sequential least squares programming (SLSQP) routine is leveraged to find the optimal power level corresponding to a predetermined number of candidate vectors; iii) in the last stage, the approximate solution of UC along with generating units power level combination is given. To demonstrate the effectiveness of the presented method, three different systems with 3 generating units, 10 generating units, and 26 generating units were tested for different time periods. In addition, convergence of the hybrid quantum-classical algorithm for select time periods is proven out on IonQ's Forte system.

Circuit-based quantum computing (CBQC), also known as the gate model, is currently regarded as the leading paradigm for performing quantum computation and has garnered widespread interest due to its relatively better-established implementation and close intuitive resemblance to classical computation. However, an alternative model that solely utilizes single-qubit measurements on entangled states to perform computation, namely the measurement-based quantum computing (MBQC), has started to attract further research interest as it is deemed more naturally suited for certain quantum hardware architectures, though its actual implementation remains largely underexplored. Recently, there have been preliminary efforts to characterize the specific regimes in which MBQC may potentially be more advantageous compared to CBQC. Nevertheless, a more systematic assessment is necessary to assess the suitability of each model across a broader range of more practical cases. In this work, we present a detailed comparative analysis of CBQC and MBQC, beginning with reviewing the theoretical foundations of each model before highlighting its distinguishing features that set the two paradigms apart. Furthermore, building on previous work, we propose a generalized regime analysis that more accurately captures the conditions under which a given quantum algorithm is more favorably executed in MBQC or CBQC. Subsequently, we identify critical parameters that likely determine whether a quantum algorithm is better suited to CBQC or MBQC, categorizing detailed key factors and performance metrics into layers of quantum computation. Next, we propose a decision flow that, given specific hardware constraints and algorithm requirements, guides the selection to the most appropriate model, discussing suitability in two representative worked examples of quantum algorithm applications: Quantum Fourier Transform (QFT) and Variational Quantum Algorithm (VQE). Last, we discuss the potential to combine both models as a hybrid approach to leverage the best of both worlds and explore its benefits for practical quantum computing applications.

Variational hybrid quantum–classical algorithms are powerful tools to maximize the use of noisy intermediate-scale quantum devices. While past studies have developed powerful and expressive ansatze, their near-term applications have been limited by the difficulty of optimizing in the vast parameter space. In this work, we propose a heuristic optimization strategy for such ansatze used in variational quantum algorithms, which we call ‘parameter-efficient circuit training (PECT)’. Instead of optimizing all of the ansatz parameters at once, PECT launches a sequence of variational algorithms, in which each iteration of the algorithm activates and optimizes a subset of the total parameter set. To update the parameter subset between iterations, we adapt the Dynamic Sparse Reparameterization scheme which was originally proposed for training deep convolutional neural networks. We demonstrate PECT for the Variational Quantum Eigensolver, in which we benchmark unitary coupled-cluster ansatze including UCCSD and k-UpCCGSD, as well as the Low-Depth Circuit Ansatz (LDCA), to estimate ground state energies of molecular systems. We additionally use a layerwise variant of PECT to optimize a hardware-efficient circuit for the Sycamore processor to estimate the ground state energy densities of the one-dimensional Fermi-Hubbard model. From our numerical data, we find that PECT can enable optimizations of certain ansatze that were previously difficult to converge and more generally can improve the performance of variational algorithms by reducing the optimization runtime and/or the depth of circuits that encode the solution candidate(s).

We introduce a method for solving combinatorial optimization problems on digital quantum computers, where we incorporate auxiliary counterdiabatic (CD) terms into the adiabatic Hamiltonian, while integrating bias terms derived from an iterative digitized counterdiabatic quantum algorithm. We call this protocol bias-field digitized counterdiabatic quantum optimization (BF-DCQO). Designed to effectively tackle large-scale combinatorial optimization problems, BF-DCQO demonstrates resilience against the limitations posed by the restricted coherence times of current quantum processors and shows clear enhancement even in the presence of noise. Additionally, our purely quantum approach eliminates the dependency on classical optimization required in hybrid classical-quantum schemes, thereby circumventing the trainability issues often associated with variational quantum algorithms. Through the analysis of an all-to-all connected general Ising spin-glass problem, we exhibit a polynomial scaling enhancement in ground-state success probability compared to traditional DCQO and finite-time adiabatic quantum optimization methods. Furthermore, it achieves scaling improvements in ground-state success probabilities, increasing by up to two orders of magnitude, and offers an average 1.3× better approximation ratio than the quantum approximate optimization algorithm for the problem sizes studied. We validate these findings through experimental implementations on both trapped-ion quantum computers and superconducting processors, tackling a maximum weighted independent set problem with 36 qubits and a spin glass on a heavy-hexagonal lattice with 100 qubits, respectively. These results mark a significant advancement in gate-based quantum computing, employing a fully quantum algorithmic approach.