arXiv subjects

Xiaopeng Cui

Publications and source records attributed to Xiaopeng Cui.

11 recordsLinked to original sources

arXiv2026

Z2 Lattice Gauge Theory on Non-trivial Topology and Its Quantum Simulation

Wegner duality is essential for Z2 lattice gauge theory, yet the duality on non-trivial topologies has remained implicit. We extend Wegner duality to arbitrary topology and dimension, obtaining a new class of Ising models, in which topology is encoded in non-local domain-wall patterns. Without the overhead of gauge constraints, simulating this model on an L*L torus requires only L*L qubits with two-body couplings, halving the conventional four-body coupled 2L*L qubits, enabling full experimental realization of Z2 lattice gauge theory on near-term devices.

hep-lat↗

arXiv2024

Quantum-inspired Beamforming Optimization for Quantized Phase-only Massive MIMO Arrays

This paper introduces an innovative quantum-inspired method for beamforming (BF) optimization in multiple-input multiple-output (MIMO) arrays. The method leverages the simulated bifurcation (SB) algorithm to address the complex combinatorial optimization problem due to the quantized phase configuration. We propose novel encoding techniques for high-bit phase quantization, which are then mapped into Ising spins. This enables efficient construction of the Hamiltonians and subsequent optimization of BF patterns. The results clearly demonstrate that the SB optimizer surpasses traditional schemes such as digital BF, holographic algorithms and genetic algorithms, offering faster convergence and higher solution quality. The impressive capability of the SB optimizer to handle complex BF scenarios, including sidelobe suppression and multiple beams with nulls, is undoubtedly demonstrated through several application cases. These findings strongly suggest that quantum-inspired methods have great potential to advance MIMO techniques in next-generation wireless communication.

physics.app-ph↗

arXiv2024

Speedup of high-order unconstrained binary optimization using quantum Z2 lattice gauge theory

An important and difficult problem in optimization is the high-order unconstrained binary optimization, which can represent many optimization problems more efficient than quadratic unconstrained binary optimization, but how to quickly solve it has remained difficult. Here we present an approach by mapping the high-order unconstrained binary optimization to quantum Z2 lattice gauge theory defined on the dual graph, and propose the gauged local quantum annealing, which is the local quantum annealing protected by the gauge symmetry. We present the quantum algorithm and its corresponding quantum-inspired classical algorithm for this problem, and achieve algorithmic speedup by using gauge symmetry. By running the quantum-inspired classical algorithm, we demonstrate that the gauged local quantum annealing reduces the computational time by one order of magnitude from that of the local quantum annealing.

quant-ph↗

arXiv2024

Efficient molecular conformation generation with quantum-inspired algorithm

Conformation generation, also known as molecular unfolding (MU), is a crucial step in structure-based drug design, remaining a challenging combinatorial optimization problem. Quantum annealing (QA) has shown great potential for solving certain combinatorial optimization problems over traditional classical methods such as simulated annealing (SA). However, a recent study showed that a 2000-qubit QA hardware was still unable to outperform SA for the MU problem. Here, we propose the use of quantum-inspired algorithm to solve the MU problem, in order to go beyond traditional SA. We introduce a highly-compact phase encoding method which can exponentially reduce the representation space, compared with the previous one-hot encoding method. For benchmarking, we tested this new approach on the public QM9 dataset generated by density functional theory (DFT). The root-mean-square deviation between the conformation determined by our approach and DFT is negligible (less than about 0.5 Angstrom), which underpins the validity of our approach. Furthermore, the median time-to-target metric can be reduced by a factor of five compared to SA. Additionally, we demonstrate a simulation experiment by MindQuantum using quantum approximate optimization algorithm (QAOA) to reach optimal results. These results indicate that quantum-inspired algorithms can be applied to solve practical problems even before quantum hardware become mature.

quant-ph↗

arXiv2024

Quantum molecular docking with quantum-inspired algorithm

Molecular docking (MD) is a crucial task in drug design, which predicts the position, orientation, and conformation of the ligand when bound to a target protein. It can be interpreted as a combinatorial optimization problem, where quantum annealing (QA) has shown promising advantage for solving combinatorial optimization. In this work, we propose a novel quantum molecular docking (QMD) approach based on QA-inspired algorithm. We construct two binary encoding methods to efficiently discretize the degrees of freedom with exponentially reduced number of bits and propose a smoothing filter to rescale the rugged objective function. We propose a new quantum-inspired algorithm, hopscotch simulated bifurcation (hSB), showing great advantage in optimizing over extremely rugged energy landscapes. This hSB can be applied to any formulation of objective function under binary variables. An adaptive local continuous search is also introduced for further optimization of the discretized solution from hSB. Concerning the stability of docking, we propose a perturbation detection method to help ranking the candidate poses. We demonstrate our approach on a typical dataset. QMD has shown advantages over the search-based Autodock Vina and the deep-learning DIFFDOCK in both re-docking and self-docking scenarios. These results indicate that quantum-inspired algorithms can be applied to solve practical problems in the drug discovery even before quantum hardware become mature.

physics.chem-ph↗

arXiv2024

Quantum-Inspired Machine Learning for Molecular Docking

Molecular docking is an important tool for structure-based drug design, accelerating the efficiency of drug development. Complex and dynamic binding processes between proteins and small molecules require searching and sampling over a wide spatial range. Traditional docking by searching for possible binding sites and conformations is computationally complex and results poorly under blind docking. Quantum-inspired algorithms combining quantum properties and annealing show great advantages in solving combinatorial optimization problems. Inspired by this, we achieve an improved in blind docking by using quantum-inspired combined with gradients learned by deep learning in the encoded molecular space. Numerical simulation shows that our method outperforms traditional docking algorithms and deep learning-based algorithms over 10\%. Compared to the current state-of-the-art deep learning-based docking algorithm DiffDock, the success rate of Top-1 (RMSD<2) achieves an improvement from 33\% to 35\% in our same setup. In particular, a 6\% improvement is realized in the high-precision region(RMSD<1) on molecules data unseen in DiffDock, which demonstrates the well-generalized of our method.

physics.chem-ph↗

arXiv2023

Q-Drug: a Framework to bring Drug Design into Quantum Space using Deep Learning

Optimizing the properties of molecules (materials or drugs) for stronger toughness, lower toxicity, or better bioavailability has been a long-standing challenge. In this context, we propose a molecular optimization framework called Q-Drug (Quantum-inspired optimization algorithm for Drugs) that leverages quantum-inspired algorithms to optimize molecules on discrete binary domain variables. The framework begins by encoding the molecules into binary embeddings using a discrete VAE. The binary embeddings are then used to construct an Ising energy-like objective function, over which the state-of-the-art quantum-inspired optimization algorithm is adopted to find the optima. The binary embeddings corresponding to the optima are decoded to obtain the optimized molecules. We have tested the framework for optimizing drug molecule properties and have found that it outperforms other molecular optimization methods, finding molecules with better properties in 1/20th to 1/10th of the time previously required. The framework can also be deployed directly on various quantum computing equipment, such as laser pulses CIMs, FPGA Ising Machines, and quantum computers based on quantum annealing, among others. Our work demonstrates a new paradigm that leverages the advantages of quantum computing and AI to solve practically useful problems.

quant-ph↗

arXiv2022

Digital quantum simulation and Pseudoquantum Simulation of $\mathbb{Z}_2$ Gauge Higgs Model

We present a quantum algorithm for digital quantum simulation of the $\mathbb{Z}_2$ gauge-Higgs model on a $3\times 3$ lattice, which is based on Trotter decomposition, the quantum adiabatic algorithm and its circuit realization. Then we perform a classical demonstration, dubbed a pseudoquantum simulation, on a GPU simulator. We obtain useful results on this model, which suggest the topological properties of the deconfined phase and help to clarify the phase diagram. It is suggested that the tricitical point, where the second-order critical lines of deconfinement-confinement transition and of deconfinement-Higgs transition meet, seems to be on the the first-order critical line of confinement-Higgs transition, at a point other than the end of this critical line.

hep-lat↗

arXiv2022

Solving Hamiltonian Cycle Problem using Quantum $\mathbb{Z}_2$ Lattice Gauge Theory

The Hamiltonian cycle (HC) problem in graph theory is a well-known NP-complete problem. We present an approach in terms of $\mathbb{Z}_2$ lattice gauge theory (LGT) defined on the lattice with the graph as its dual. When the coupling parameter $g$ is less than the critical value $g_c$, the ground state is a superposition of all configurations with closed strings of spins in a same single-spin state, which can be obtained by using an adiabatic quantum algorithm with time complexity $O(\frac{1}{g_c^2} \sqrt{ \frac{1}{\varepsilon} N_e^{3/2}(N_v^3 + \frac{N_e}{g_c}}))$, where $N_v$ and $N_e$ are the numbers of vertices and edges of the graph respectively. A subsequent search for a HC among those closed-strings solves the HC problem. For some random samples of small graphs, we demonstrate that the dependence of the average value of $g_c$ on $\sqrt{N_{hc}}$, $N_{hc}$ being the number of HCs, and that of the average value of $\frac{1}{g_c}$ on $N_e$ are both linear. It is thus suggested that for some graphs, the HC problem may be solved in polynomial time. A possible quantum algorithm using $g_c$ to infer $N_{hc}$ is also discussed.

quant-ph↗

arXiv2020

Circuit-based digital adiabatic quantum simulation and pseudoquantum simulation as new approaches to lattice gauge theory

Gauge theory is the framework of the Standard Model of particle physics and is also important in condensed matter physics. As its major non-perturbative approach, lattice gauge theory is traditionally implemented using Monte Carlo simulation, consequently it usually suffers such problems as the Fermion sign problem and the lack of real-time dynamics. Hopefully they can be avoided by using quantum simulation, which simulates quantum systems by using controllable true quantum processes. The field of quantum simulation is under rapid development. Here we present a circuit-based digital scheme of quantum simulation of quantum $\mathbb{Z}_2$ lattice gauge theory in $2+1$ and $3+1$ dimensions, using quantum adiabatic algorithms implemented in terms of universal quantum gates. Our algorithm generalizes the Trotter and symmetric decompositions to the case that the Hamiltonian varies at each step in the decomposition. Furthermore, we carry through a complete demonstration of this scheme in classical GPU simulator, and obtain key features of quantum $\mathbb{Z}_2$ lattice gauge theory, including quantum phase transitions, topological properties, gauge invariance and duality. Hereby dubbed pseudoquantum simulation, classical demonstration of quantum simulation in state-of-art fast computers not only facilitates the development of schemes and algorithms of real quantum simulation, but also represents a new approach of practical computation.

quant-ph↗

arXiv2020

Trotter errors in digital adiabatic quantum simulation of quantum $\mathbb{Z}_2$ lattice gauge theory

Trotter decomposition is the basis of the digital quantum simulation. Asymmetric and symmetric decompositions are used in our GPU demonstration of the digital adiabatic quantum simulations of $2+1$ dimensional quantum $\mathbb{Z}_2$ lattice gauge theory. The actual errors in Trotter decompositions are investigated as functions of the coupling parameter and the number of Trotter substeps in each step of the variation of coupling parameter. The relative error of energy is shown to be closely related to the Trotter error usually defined defined in terms of the evolution operators. They are much smaller than the order-of-magnitude estimation. The error in the symmetric decomposition is much smaller than that in the asymmetric decomposition. The features of the Trotter errors obtained here are useful in the experimental implementation of digital quantum simulation and its numerical demonstration.

quant-ph↗