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Abstract Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized eigenvalue problems through the Unitary Coupled Cluster (UCC) excitation generators. Inspired by the generator coordinate method, we employ these UCC excitation generators to construct non-orthogonal, overcomplete many-body bases, projecting the system Hamiltonian into an effective Hamiltonian, which bypasses issues such as barren plateaus that heuristic numerical minimizers often encountered in standard variational quantum eigensolver (VQE). Diverging from conventional quantum subspace expansion methods, we introduce an adaptive scheme that robustly constructs the many-body basis sets from a pool of the UCC excitation generators. This scheme supports the development of a hierarchical ADAPT quantum-classical strategy, enabling a balanced interplay between subspace expansion and ansatz optimization to address complex, strongly correlated quantum chemical systems cost-effectively, setting the stage for more advanced quantum simulations in chemistry. 

In this work, we propose a new Gaussian process (GP) regression framework that enforces the physical constraints in a probabilistic manner. Specifically, we focus on inequality and monotonicity constraints. This GP model is trained by the quantum-inspired Hamiltonian Monte Carlo (QHMC) algorithm, which is an efficient way to sample from a broad class of distributions by allowing a particle to have a random mass matrix with a probability distribution. Integrating the QHMC into the inequality and monotonicity constrained GP regression in the probabilistic sense, our approach enhances the accuracy and reduces the variance in the resulting GP model. Additionally, the probabilistic aspect of the method leads to reduced computational expenses and execution time. Further, we present an adaptive learning algorithm that guides the selection of constraint locations. The accuracy and efficiency of the method are demonstrated in estimating the hyperparameter of high-dimensional GP models under noisy conditions, reconstructing the sparsely observed state of a steady state heat transport problem, and learning a conservative tracer distribution from sparse tracer concentration measurements. 

Nonlinearity presents a significant challenge in developing quantum algorithms involving differential equations, prompting the exploration of various linearization techniques, including the well-known Carleman Linearization. Instead, this paper introduces the Koopman Spectral Linearization method tailored for nonlinear autonomous ordinary differential equations. This innovative linearization approach harnesses the interpolation methods and the Koopman Operator Theory to yield a lifted linear system. It promises to serve as an alternative approach that can be employed in scenarios where Carleman Linearization is traditionally applied. Numerical experiments demonstrate the effectiveness of this linearization approach for several commonly used nonlinear ordinary differential equations. 

Various noise models have been developed in quantum computing study to describe the propagation and effect of the noise that is caused by imperfect implementation of hardware. Identifying parameters such as gate and readout error rates is critical to these models. We use a Bayesian inference approach to identify posterior distributions of these parameters such that they can be characterized more elaborately. By characterizing the device errors in this way, we can further improve the accuracy of quantum error mitigation. Experiments conducted on IBM’s quantum computing devices suggest that our approach provides better error mitigation performance than existing techniques used by the vendor. Also, our approach outperforms the standard Bayesian inference method in some scenarios. 

Quantum linear system algorithms (QLSAs) have the potential to speed up algorithms that rely on solving linear systems. Interior point methods (IPMs) yield a fundamental family of polynomial-time algorithms for solving optimization problems. IPMs solve a Newton linear system at each iteration to compute the search direction; thus, QLSAs can potentially speed up IPMs. Due to the noise in contemporary quantum computers, quantum-assisted IPMs (QIPMs) only admit an inexact solution to the Newton linear system. Typically, an inexact search direction leads to an infeasible solution, so, to overcome this, we propose an inexact-feasible QIPM (IF-QIPM) for solving linearly constrained quadratic optimization problems. We also apply the algorithm to ℓ1-norm soft margin support vector machine (SVM) problems, and demonstrate that our algorithm enjoys a speedup in the dimension over existing approaches. This complexity bound is better than any existing classical or quantum algorithm that produces a classical solution.