arXiv subjects

Xiu Yang

Publications and source records attributed to Xiu Yang.

At least 19 recordsLinked to original sources

arXiv2024

A preconditioned inexact infeasible quantum interior point method for linear optimization

Quantum Interior Point Methods (QIPMs) have been attracting significant interests recently due to their potential of solving optimization problems substantially faster than state-of-the-art conventional algorithms. In general, QIPMs use Quantum Linear System Algorithms (QLSAs) to substitute classical linear system solvers. However, the performance of QLSAs depends on the condition numbers of the linear systems, which are typically proportional to the square of the reciprocal of the duality gap in QIPMs. To improve conditioning, a preconditioned inexact infeasible QIPM (II-QIPM) based on optimal partition estimation is developed in this work. We improve the condition number of the linear systems in II-QIPMs from quadratic dependence on the reciprocal of the duality gap to linear, and obtain better dependence with respect to the accuracy when compared to other II-QIPMs. Our method also attains better dependence with respect to the dimension when compared to other inexact infeasible Interior Point Methods.

math.OC↗

arXiv2024

Quantum DeepONet: Neural operators accelerated by quantum computing

In the realm of computational science and engineering, constructing models that reflect real-world phenomena requires solving partial differential equations (PDEs) with different conditions. Recent advancements in neural operators, such as deep operator network (DeepONet), which learn mappings between infinite-dimensional function spaces, promise efficient computation of PDE solutions for a new condition in a single forward pass. However, classical DeepONet entails quadratic complexity concerning input dimensions during evaluation. Given the progress in quantum algorithms and hardware, here we propose to utilize quantum computing to accelerate DeepONet evaluations, yielding complexity that is linear in input dimensions. Our proposed quantum DeepONet integrates unary encoding and orthogonal quantum layers. We benchmark our quantum DeepONet using a variety of PDEs, including the antiderivative operator, advection equation, and Burgers' equation. We demonstrate the method's efficacy in both ideal and noisy conditions. Furthermore, we show that our quantum DeepONet can also be informed by physics, minimizing its reliance on extensive data collection. Quantum DeepONet will be particularly advantageous in applications in outer loop problems which require exploring parameter space and solving the corresponding PDEs, such as uncertainty quantification and optimal experimental design.

quant-ph↗

arXiv2024

Gaussian Process Regression with Soft Inequality and Monotonicity Constraints

Gaussian process (GP) regression is a non-parametric, Bayesian framework to approximate complex models. Standard GP regression can lead to an unbounded model in which some points can take infeasible values. We introduce a new GP method that enforces the physical constraints in a probabilistic manner. This GP model is trained by the quantum-inspired Hamiltonian Monte Carlo (QHMC). QHMC is an efficient way to sample from a broad class of distributions. Unlike the standard Hamiltonian Monte Carlo algorithm in which a particle has a fixed mass, QHMC allows a particle to have a random mass matrix with a probability distribution. Introducing the QHMC method to the inequality and monotonicity constrained GP regression in the probabilistic sense, our approach improves the accuracy and reduces the variance in the resulting GP model. According to our experiments on several datasets, the proposed approach serves as an efficient method as it accelerates the sampling process while maintaining the accuracy, and it is applicable to high dimensional problems.

stat.ML↗

arXiv2024

An Efficient Quantum Algorithm for Linear System Problem in Tensor Format

Solving linear systems is at the foundation of many algorithms. Recently, quantum linear system algorithms (QLSAs) have attracted great attention since they converge to a solution exponentially faster than classical algorithms in terms of the problem dimension. However, low-complexity circuit implementations of the oracles assumed in these QLSAs constitute the major bottleneck for practical quantum speed-up in solving linear systems. In this work, we focus on the application of QLSAs for linear systems that are expressed as a low rank tensor sums, which arise in solving discretized PDEs. Previous works uses modified Krylov subspace methods to solve such linear systems with a per-iteration complexity being polylogarithmic of the dimension but with no guarantees on the total convergence cost. We propose a quantum algorithm based on the recent advances on adiabatic-inspired QLSA and perform a detailed analysis of the circuit depth of its implementation. We rigorously show that the total complexity of our implementation is polylogarithmic in the dimension, which is comparable to the per-iteration complexity of the classical heuristic methods.

quant-ph↗

arXiv2024

Early Exploration of a Flexible Framework for Efficient Quantum Linear Solvers in Power Systems

The rapid integration of renewable energy resources presents formidable challenges in managing power grids. While advanced computing and machine learning techniques offer some solutions for accelerating grid modeling and simulation, there remain complex problems that classical computers cannot effectively address. Quantum computing, a promising technology, has the potential to fundamentally transform how we manage power systems, especially in scenarios with a higher proportion of renewable energy sources. One critical aspect is solving large-scale linear systems of equations, crucial for power system applications like power flow analysis, for which the Harrow-Hassidim-Lloyd (HHL) algorithm is a well-known quantum solution. However, HHL quantum circuits often exhibit excessive depth, making them impractical for current Noisy-Intermediate-Scale-Quantum (NISQ) devices. In this paper, we introduce a versatile framework, powered by NWQSim, that bridges the gap between power system applications and quantum linear solvers available in Qiskit. This framework empowers researchers to efficiently explore power system applications using quantum linear solvers. Through innovative gate fusion strategies, reduced circuit depth, and GPU acceleration, our simulator significantly enhances resource efficiency. Power flow case studies have demonstrated up to a eight-fold speedup compared to Qiskit Aer, all while maintaining comparable levels of accuracy.

quant-ph↗

arXiv2023

A Gradient-Based Optimization Method Using the Koopman Operator

In this paper, we propose a novel approach to solving optimization problems by reformulating the optimization problem into a dynamical system, followed by the adaptive spectral Koopman (ASK) method. The Koopman operator, employed in our approach, approximates the evolution of an ordinary differential equation (ODE) using a finite number of eigenfunctions and eigenvalues. We begin by providing a brief overview of the Koopman operator and the ASK method. Subsequently, we adapt the ASK method for solving a general optimization problem. Moreover, we provide an error bound to aid in understanding the performance of the proposed approach, marking the initial step in a more comprehensive numerical analysis. Experimentally, we demonstrate the applicability and accuracy of our method across a diverse range of optimization problems, including min-max problems. Our approach consistently yields smaller gradient norms and higher success rates in finding critical points compared to state-of-the-art gradient-based methods. We also observe the proposed method works particularly well when the dynamical properties of the system can be effectively modeled by the system's behaviors in a neighborhood of critical points.

math.OC↗

arXiv2023

Unleashed from Constrained Optimization: Quantum Computing for Quantum Chemistry Employing Generator Coordinate Inspired Method

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.

quant-ph↗

arXiv2023

Koopman Spectral Linearization vs. Carleman Linearization: A Computational Comparison Study

Nonlinearity presents a significant challenge in problems involving dynamical systems, prompting the exploration of various linearization techniques, including the well-known Carleman Linearization. In this paper, we introduce the Koopman Spectral Linearization method tailored for nonlinear autonomous dynamical systems. This innovative linearization approach harnesses the Chebyshev differentiation matrix and the Koopman Operator to yield a lifted linear system. It holds the promise of serving 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 dynamical systems.

math.DS↗

arXiv2023

M\"untz ball polynomials and M\"untz spectral-Galerkin methods for singular eigenvalue problems

In this paper, we introduce a new family of orthogonal systems, termed as the M\"{u}ntz ball polynomials (MBPs), which are orthogonal with respect to the weight function: $\|x\|^{2\theta+2\mu-2} (1-\|x\|^{2\theta})^{\alpha}$ with the parameters $\alpha>-1, \mu>- 1/2$ and $\theta>0$ in the $d$-dimensional unit ball $x\in {\mathbb B}^d=\big\{x\in\mathbb{R}^d: r=\|x\|\leq1\big\}$. We then develop efficient and spectrally accurate MBP spectral-Galerkin methods for singular eigenvalue problems including degenerating elliptic problems with perturbed ellipticity and Schr\"odinger's operators with fractional potentials. We demonstrate that the use of such non-standard basis functions can not only tailor to the singularity of the solutions but also lead to sparse linear systems which can be solved efficiently.

math.NA↗

arXiv2023

An Inexact Feasible Quantum Interior Point Method for Linearly Constrained Quadratic Optimization

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 find the search direction, and thus QLSAs can potentially speed up IPMs. Due to the noise in contemporary quantum computers, such quantum-assisted IPM (QIPM) only allows an inexact solution for the Newton linear system. Typically, an inexact search direction leads to an infeasible solution. In our work, we propose an Inexact-Feasible QIPM (IF-QIPM) and show its advantage in solving linearly constrained quadratic optimization problems. We also apply the algorithm to $\ell_1$-norm soft margin support vector machine (SVM) problems and obtain the best complexity regarding dependence on dimension. This complexity bound is better than any existing classical or quantum algorithm that produces a classical solution.

math.OC↗

arXiv2022

Quantum algorithms for generator coordinate methods

This paper discusses quantum algorithms for the generator coordinate method (GCM) that can be used to benchmark molecular systems. The GCM formalism defined by exponential operators with exponents defined through generators of the Fermionic U(N) Lie algebra (Thouless theorem) offers a possibility of probing large sub-spaces using low-depth quantum circuits. In the present studies, we illustrate the performance of the quantum algorithm for constructing a discretized form of the Hill-Wheeler equation for ground and excited state energies. We also generalize the standard GCM formulation to multi-product extension that when collective paths are properly probed, can systematically introduce higher rank effects and provide elementary mechanisms for symmetry purification when generator states break the spatial or spin symmetries. The GCM quantum algorithms also can be viewed as an alternative to existing variational quantum eigensolvers, where multi-step classical optimization algorithms are replaced by a single-step procedure for solving the Hill-Wheeler eigenvalue problem.

quant-ph↗

arXiv2022

Solving Seismic Wave Equations on Variable Velocity Models with Fourier Neural Operator

In the study of subsurface seismic imaging, solving the acoustic wave equation is a pivotal component in existing models. The advancement of deep learning enables solving partial differential equations, including wave equations, by applying neural networks to identify the mapping between the inputs and the solution. This approach can be faster than traditional numerical methods when numerous instances are to be solved. Previous works that concentrate on solving the wave equation by neural networks consider either a single velocity model or multiple simple velocity models, which is restricted in practice. Instead, inspired by the idea of operator learning, this work leverages the Fourier neural operator (FNO) to effectively learn the frequency domain seismic wavefields under the context of variable velocity models. We also propose a new framework paralleled Fourier neural operator (PFNO) for efficiently training the FNO-based solver given multiple source locations and frequencies. Numerical experiments demonstrate the high accuracy of both FNO and PFNO with complicated velocity models in the OpenFWI datasets. Furthermore, the cross-dataset generalization test verifies that PFNO adapts to out-of-distribution velocity models. Moreover, PFNO has robust performance in the presence of random noise in the labels. Finally, PFNO admits higher computational efficiency on large-scale testing datasets than the traditional finite-difference method. The aforementioned advantages endow the FNO-based solver with the potential to build powerful models for research on seismic waves.

cs.LG↗

arXiv2022

Accelerated Sparse Recovery via Gradient Descent with Nonlinear Conjugate Gradient Momentum

This paper applies an idea of adaptive momentum for the nonlinear conjugate gradient to accelerate optimization problems in sparse recovery. Specifically, we consider two types of minimization problems: a (single) differentiable function and the sum of a non-smooth function and a differentiable function. In the first case, we adopt a fixed step size to avoid the traditional line search and establish the convergence analysis of the proposed algorithm for a quadratic problem. This acceleration is further incorporated with an operator splitting technique to deal with the non-smooth function in the second case. We use the convex $\ell_1$ and the nonconvex $\ell_1-\ell_2$ functionals as two case studies to demonstrate the efficiency of the proposed approaches over traditional methods.

math.OC↗

arXiv2022

The Sparse-Grid-Based Adaptive Spectral Koopman Method

The adaptive spectral Koopman (ASK) method was introduced to numerically solve autonomous dynamical systems that lay the foundation of numerous applications across different fields in science and engineering. Although ASK achieves high accuracy, it is computationally more expensive for multi-dimensional systems compared with conventional time integration schemes like Runge-Kutta. In this work, we combine the sparse grid and ASK to accelerate the computation for multi-dimensional systems. This sparse-grid-based ASK (SASK) method uses the Smolyak structure to construct multi-dimensional collocation points as well as associated polynomials that are used to approximate eigenfunctions of the Koopman operator of the system. In this way, the number of collocation points is reduced compared with using the tensor product rule. We demonstrate that SASK can be used to solve partial differential equations based-on their semi-discrete forms. Numerical experiments illustrate that SASK balances the accuracy with the computational cost, and hence accelerates ASK.

math.DS↗

arXiv2022

The Adaptive Spectral Koopman Method for Dynamical Systems

Dynamical systems have a wide range of applications in mechanics, electrical engineering, chemistry, and so on. In this work, we propose the adaptive spectral Koopman (ASK) method to solve nonlinear autonomous dynamical systems. This novel numerical method leverages the spectral-collocation (i.e., pseudo-spectral) method and properties of the Koopman operator to obtain the solution of a dynamical system. Specifically, this solution is represented as a linear combination of the multiplication of Koopman operator's eigenfunctions and eigenvalues, and these eigenpairs are approximated by the spectral method. Unlike conventional time evolution algorithms such as Euler's scheme and the Runge-Kutta scheme, ASK is mesh-free, and hence is more flexible when evaluating the solution. Numerical experiments demonstrate high accuracy of ASK for solving one-, two- and three-dimensional dynamical systems.

math.DS↗

arXiv2022

A Meshfree Peridynamic Model for Brittle Fracture in Randomly Heterogeneous Materials

In this work we aim to develop a unified mathematical framework and a reliable computational approach to model the brittle fracture in heterogeneous materials with variability in material microstructures, and to provide statistic metrics for quantities of interest, such as the fracture toughness. To depict the material responses and naturally describe the nucleation and growth of fractures, we consider the peridynamics model. In particular, a stochastic state-based peridynamic model is developed, where the micromechanical parameters are modeled by a finite-dimensional random vector, or a combination of random variables truncating the Karhunen-Lo\`{e}ve decomposition or the principle component analysis (PCA). To solve this stochastic peridynamic problem, probabilistic collocation method (PCM) is employed to sample the random field representing the micromechanical parameters. For each sample, the deterministic peridynamic problem is discretized with an optimization-based meshfree quadrature rule. We present rigorous analysis for the proposed scheme and demonstrate its convergence for a number of benchmark problems, showing that it sustains the asymptotic compatibility spatially and achieves an algebraic or sub-exponential convergence rate in the random space as the number of collocation points grows. Finally, to validate the applicability of this approach on real-world fracture problems, we consider the problem of crystallization toughening in glass-ceramic materials, in which the material at the microstructural scale contains both amorphous glass and crystalline phases. The proposed stochastic peridynamic solver is employed to capture the crack initiation and growth for glass-ceramics with different crystal volume fractions, and the averaged fracture toughness are calculated. The numerical estimates of fracture toughness show good consistency with experimental measurements.

cond-mat.mtrl-sci↗

arXiv2021

An asymptotically compatible probabilistic collocation method for randomly heterogeneous nonlocal problems

In this paper we present an asymptotically compatible meshfree method for solving nonlocal equations with random coefficients, describing diffusion in heterogeneous media. In particular, the random diffusivity coefficient is described by a finite-dimensional random variable or a truncated combination of random variables with the Karhunen-Lo\`{e}ve decomposition, then a probabilistic collocation method (PCM) with sparse grids is employed to sample the stochastic process. On each sample, the deterministic nonlocal diffusion problem is discretized with an optimization-based meshfree quadrature rule. We present rigorous analysis for the proposed scheme and demonstrate convergence for a number of benchmark problems, showing that it sustains the asymptotic compatibility spatially and achieves an algebraic or sub-exponential convergence rate in the random coefficients space as the number of collocation points grows. Finally, to validate the applicability of this approach we consider a randomly heterogeneous nonlocal problem with a given spatial correlation structure, demonstrating that the proposed PCM approach achieves substantial speed-up compared to conventional Monte Carlo simulations.

math.NA↗

arXiv2021

Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery

The solvation free energy of organic molecules is a critical parameter in determining emergent properties such as solubility, liquid-phase equilibrium constants, and pKa and redox potentials in an organic redox flow battery. In this work, we present a machine learning (ML) model that can learn and predict the aqueous solvation free energy of an organic molecule using Gaussian process regression method based on a new molecular graph kernel. To investigate the performance of the ML model on electrostatic interaction, the nonpolar interaction contribution of solvent and the conformational entropy of solute in solvation free energy, three data sets with implicit or explicit water solvent models, and contribution of conformational entropy of solute are tested. We demonstrate that our ML model can predict the solvation free energy of molecules at chemical accuracy with a mean absolute error of less than 1 kcal/mol for subsets of the QM9 dataset and the Freesolv database. To solve the general data scarcity problem for a graph-based ML model, we propose a dimension reduction algorithm based on the distance between molecular graphs, which can be used to examine the diversity of the molecular data set. It provides a promising way to build a minimum training set to improve prediction for certain test sets where the space of molecular structures is predetermined.

cs.CE↗