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Efficient classical simulation of the Schrodinger equation is central to quantum mechanics, as it is crucial for exploring complex natural phenomena and understanding the fundamental distinctions between classical and quantum computation. Although simulating general quantum dynamics is BQP-complete, tensor networks allow efficient simulation of short-time evolution in 1D systems. However, extending these methods to higher dimensions becomes significantly challenging when the area law is violated. In this work, we tackle this challenge by introducing an efficient classical algorithm for simulating short-time dynamics in 2D quantum systems, utilizing cluster expansion and shallow quantum circuit simulation. Our algorithm has wide-ranging applications, including an efficient dequantization method for estimating quantum eigenvalues and eigenstates, simulating superconducting quantum computers, dequantizing quantum variational algorithms, and simulating constant-gap adiabatic quantum evolution. Our results reveal the inherent simplicity in the complexity of short-time 2D quantum dynamics and highlight the limitations of noisy intermediate-scale quantum hardware, particularly those confined to 2D topological structures. This work advances our understanding of the boundary between classical and quantum computation and the criteria for achieving quantum advantage., Comment: 43 pages, 1 figure

Efficiently measuring nonlinear properties, like the entanglement spectrum, is a significant yet challenging task from quantum information processing to many-body physics. Current methodologies often suffer from an exponential scaling of the sampling cost or require auxiliary qubits and deep quantum circuits. To address these limitations, we propose an efficient auxiliary-free replica shadow (AFRS) framework, which leverages the power of the joint entangling operation on a few input replicas while integrating the mindset of shadow estimation. We rigorously prove that AFRS can offer exponential improvements in estimation accuracy compared with the conventional shadow method, and facilitate the simultaneous estimation of various nonlinear properties, unlike the destructive swap test. Additionally, we introduce an advanced local-AFRS variant tailored to estimating local observables with even constant-depth local quantum circuits, which significantly simplifies the experimental realization compared with the general swap test. Our work paves the way for the application of AFRS on near-term quantum hardware, opening new avenues for efficient and practical quantum measurements., Comment: main(10 pages, 5 figures), appendix(16 pages, 6 figures), and comments are welcome

Optical vortex beam with orbital angular momentum (OAM) has great potential to increase the capacity of optical communication and information processing in classical and quantum regimes. Nevertheless, important challenges that influence the optical data transmission in free space is the existence of diffusers along the optical path, which causes inevitable information loss during the wave propagation. Numerous algorithms have been proposed successively for identifying the modes of vortex beams propagating through scattering media. However, these methods all require completion on a computer, which is energyintensive and energy consuming. Here, we propose an all-optical regime for identifying the modes of vortex light fields propagating through scattering media. After training by deep learning, our model can recognize the mode of vortex beam through unknown phase diffusers, demonstrating generalization to new random diffusers that have never been encountered before. Once physically deployed, the entire setup will rapidly identify the modes of vortex light propagating through scattering media at the speed of light, and the entire inference process will consume zero energy except for illumination source. Our research represents a significant step towards highly accurate recognition of vortex light modes propagating through complex scattering media, providing significant guidance for the application of optical communication in complex environments.

In this work, we give a hybrid quantum-classical algorithm for solving electronic structure problems of molecules using only linear quantum optical systems. The variational ansatz we proposed is a hybrid of non-interacting Boson dynamics and classical computational chemistry methods, specifically, the Hartree-Fock method and the Configuration Interaction method. The Boson part is built by a linear optical interferometer which is easier to realize compared with the well-known Unitary Coupled Cluster (UCC) ansatz composed of quantum gates in conventional VQE and the classical part is merely classical processing acting on the Hamiltonian. We called such ansatzes Boson Sampling-Classic (BS-C). The appearance of permanents in the Boson part has its physical intuition to provide different kinds of resources from commonly used single-, double-, and higher-excitations in classical methods and the UCC ansatz to exploring chemical quantum states. Such resources can help enhance the accuracy of methods used in the classical parts. We give a scalable hybrid homodyne and photon number measurement procedure for evaluating the energy value which has intrinsic abilities to mitigate photon loss errors and discuss the extra measurement cost induced by the no Pauli exclusion principle for Bosons with its solutions. To demonstrate our proposal, we run numerical experiments on several molecules and obtain their potential energy curves reaching chemical accuracy., Comment: 15 pages, 5 figures

We develop the general framework of virtual resource distillation -- an alternative distillation strategy proposed in [Phys. Rev. Lett. 132, 050203 (2024)], which extends conventional quantum resource distillation by integrating the power of classical postprocessing. The framework presented here is applicable not only to quantum states, but also dynamical quantum objects such as quantum channels and higher-order processes. We provide a general characterization and benchmarks for the performance of virtual resource distillation in the form of computable semidefinite programs as well as several operationally motivated quantities. We apply our general framework to various concrete settings of interest, including standard resource theories such as entanglement, coherence, and magic, as well as settings involving dynamical resources such as quantum memory, quantum communication, and non-Markovian dynamics. The framework of probabilistic distillation is also discussed., Comment: 22 pages, 5 figures. Published version. Companion paper to arXiv:2303.00955, where the framework is introduced and some results on virtual resource distillation of quantum states are presented. Some of the content of this submission was originally a part of arXiv:2303.00955v1

The eigenvalue problem, a cornerstone in linear algebra, provides profound insights into studying matrix properties. Quantum algorithms addressing this problem have hitherto been constrained to special normal matrices assuming spectral decomposition, leaving the extension to general matrices an open challenge. In this work, we present a novel family of quantum algorithms tailored for solving the eigenvalue problem for general matrices, encompassing scenarios with complex eigenvalues or even defective matrices. Our approach begins by tackling the task of searching for an eigenvalue without additional constraints. For diagonalizable matrices, our algorithm has $\tilde O(\varepsilon^{-1})$ complexity with an error $\varepsilon$, achieving the nearly Heisenberg scaling. Subsequently, we study the identification of eigenvalues closest to a specified point or line, extending the results for ground energy and energy gap problems in Hermitian matrices. We achieve an accuracy scaling of $\tilde O(\varepsilon^{-2})$ for general diagonalizable matrices, further refining to $\tilde O(\varepsilon^{-1})$ under the condition of real eigenvalues or constant distance from the reference point. The algorithm's foundation lies in the synergy of three techniques: the relationship between eigenvalues of matrix $A$ and the minimum singular value of $A-\mu I$, quantum singular value threshold subroutine extended from quantum singular-value estimation, and problem-specific searching algorithms. Our algorithms find applications in diverse domains, including estimating the relaxation time of Markov chains, solving Liouvillian gaps in open quantum systems, and verifying PT-symmetry broken/unbroken phases. These applications underscore the significance of our quantum eigensolvers for problems across various disciplines., Comment: 6+10 pages, 1+1 figures

Sparse recovery is ubiquitous in machine learning and signal processing. Due to the NP-hard nature of sparse recovery, existing methods are known to suffer either from restrictive (or even unknown) applicability conditions, or high computational cost. Recently, iterative regularization methods have emerged as a promising fast approach because they can achieve sparse recovery in one pass through early stopping, rather than the tedious grid-search used in the traditional methods. However, most of those iterative methods are based on the $\ell_1$ norm which requires restrictive applicability conditions and could fail in many cases. Therefore, achieving sparse recovery with iterative regularization methods under a wider range of conditions has yet to be further explored. To address this issue, we propose a novel iterative regularization algorithm, IRKSN, based on the $k$-support norm regularizer rather than the $\ell_1$ norm. We provide conditions for sparse recovery with IRKSN, and compare them with traditional conditions for recovery with $\ell_1$ norm regularizers. Additionally, we give an early stopping bound on the model error of IRKSN with explicit constants, achieving the standard linear rate for sparse recovery. Finally, we illustrate the applicability of our algorithm on several experiments, including a support recovery experiment with a correlated design matrix., Comment: Accepted at AAAI 2024. Code at https://github.com/wdevazelhes/IRKSN_AAAI2024

Classical data encoding is usually treated as a black-box in the oracle-based quantum algorithms. On the other hand, their constructions are crucial for practical algorithm implementations. Here, we open the black-boxes of data encoding and study the Clifford$+T$ complexity of constructing some typical quantum access models. For general matrices, we show that both sparse-access input models and block-encoding require nearly linear circuit complexities relative to the matrix dimension, even if matrices are sparse. We also gives construction protocols achieving near-optimal gate complexities. On the other hand, the construction becomes efficient with respect to the data qubit when the matrix is the linear combination polynomial terms of efficient unitaries. As a typical example, we propose improved block encoding when these unitaries are Pauli strings. Our protocols are built upon improved quantum state preparation and a selective oracle for Pauli strings, which hold independent value. Our access model constructions offer considerable flexibility, allowing for tunable ancillary qubit number and offers corresponding space-time trade-offs., Comment: 21 pages, 1 figure

Noise is in general inevitable and detrimental to practical and useful quantum communication and computation. Under the resource theory framework, resource distillation serves as a generic tool to overcome the effect of noise. Yet, conventional resource distillation protocols generally require operations on multi-copies of resource states, and strong limitations exist that restrict their practical utilities. Recently, by relaxing the setting of resource distillation to only approximating the measurement statistics instead of the quantum state, a resource-frugal protocol, virtual resource distillation, is proposed, which allows more effective distillation of noisy resources. Here, we report its experimental implementation on a photonic quantum system for the distillation of quantum coherence (up to dimension 4) and bipartite entanglement. We show the virtual distillation of the maximal superposed state of dimension four from the state of dimension two, an impossible task in conventional coherence distillation. Furthermore, we demonstrate the virtual distillation of entanglement with operations acting only on a single copy of the noisy EPR pair and showcase the quantum teleportation task using the virtually distilled EPR pair with a significantly improved fidelity of the teleported state. These results illustrate the feasibility of the virtual resource distillation method and pave the way for accurate manipulation of quantum resources with noisy quantum hardware., Comment: 15 pages, 8 figures

Quantum neural networks (QNNs) and quantum kernels stand as prominent figures in the realm of quantum machine learning, poised to leverage the nascent capabilities of near-term quantum computers to surmount classical machine learning challenges. Nonetheless, the training efficiency challenge poses a limitation on both QNNs and quantum kernels, curbing their efficacy when applied to extensive datasets. To confront this concern, we present a unified approach: coreset selection, aimed at expediting the training of QNNs and quantum kernels by distilling a judicious subset from the original training dataset. Furthermore, we analyze the generalization error bounds of QNNs and quantum kernels when trained on such coresets, unveiling the comparable performance with those training on the complete original dataset. Through systematic numerical simulations, we illuminate the potential of coreset selection in expediting tasks encompassing synthetic data classification, identification of quantum correlations, and quantum compiling. Our work offers a useful way to improve diverse quantum machine learning models with a theoretical guarantee while reducing the training cost., Comment: 25 pages, 7 figures

The process of identifying and characterizing B-cell epitopes, which are the portions of antigens recognized by antibodies, is important for our understanding of the immune system, and for many applications including vaccine development, therapeutics, and diagnostics. Computational epitope prediction is challenging yet rewarding as it significantly reduces the time and cost of laboratory work. Most of the existing tools do not have satisfactory performance and only discriminate epitopes from non-epitopes. This paper presents a new deep learning-based multi-task framework for linear B-cell epitope prediction as well as antibody type-specific epitope classification. Specifically, a sequenced-based neural network model using recurrent layers and Transformer blocks is developed. We propose an amino acid encoding method based on eigen decomposition to help the model learn the representations of epitopes. We introduce modifications to standard cross-entropy loss functions by extending a logit adjustment technique to cope with the class imbalance. Experimental results on data curated from the largest public epitope database demonstrate the validity of the proposed methods and the superior performance compared to competing ones., Comment: 18 pages, 3 figures, accepted at ECML PKDD 2023

Entanglement and coherence are fundamental properties of quantum systems, promising to power near future quantum technologies, such as quantum computation, quantum communication and quantum metrology. Yet, their quantification, rather than mere detection, generally requires reconstructing the spectrum of quantum states, i.e., experimentally challenging measurement sets that increase exponentially with the system size. Here, we demonstrate quantitative bounds to operationally useful entanglement and coherence that are universally valid, analytically computable, and experimentally friendly. Specifically, our main theoretical results are lower and upper bounds to the coherent information and the relative entropy of coherence in terms of local and global purities of quantum states. To validate our proposal, we experimentally implement two purity detection methods in an optical system: shadow estimation with random measurements and collective measurements on pairs of state copies. The experiment shows that both the coherent information and the relative entropy of coherence of pure and mixed unknown quantum states can be bounded by purity functions. Our research offers an efficient means of verifying large-scale quantum information processing., Comment: 17 pages, 8 figures. arXiv admin note: text overlap with arXiv:1707.09928

Metasurface enables the generation and manipulation of multiphoton entanglement with flat optics, providing a more efficient platform for large-scale photonic quantum information processing. Here, we show that a single metasurface optical device would allow more efficient characterizations of multiphoton entangled states, such as shadow tomography, which generally requires fast and complicated control of optical setups to perform information-complete measurements, a demanding task using conventional optics. The compact and stable device here allows implementations of general positive observable value measures with a reduced sample complexity and significantly alleviates the experimental complexity to implement shadow tomography. Integrating self-learning and calibration algorithms, we observe notable advantages in the reconstruction of multiphoton entanglement, including using fewer measurements, having higher accuracy, and being robust against experimental imperfections. Our work unveils the feasibility of metasurface as a favorable integrated optical device for efficient characterization of multiphoton entanglement, and sheds light on scalable photonic quantum technologies with ultra-thin optical devices., Comment: 24 pages, 12 figures

Molecular docking plays a pivotal role in drug discovery and precision medicine, enabling us to understand protein functions and advance novel therapeutics. Here, we introduce a potential alternative solution to this problem, the digitized-counterdiabatic quantum approximate optimization algorithm (DC-QAOA), which utilizes counterdiabatic driving and QAOA on a quantum computer. Our method was applied to analyze diverse biological systems, including the SARS-CoV-2 Mpro complex with PM-2-020B, the DPP-4 complex with piperidine fused imidazopyridine 34, and the HIV-1 gp120 complex with JP-III-048. The DC-QAOA exhibits superior performance, providing more accurate and biologically relevant docking results, especially for larger molecular docking problems. Moreover, QAOA-based algorithms demonstrate enhanced hardware compatibility in the noisy intermediate-scale quantum era, indicating their potential for efficient implementation under practical docking scenarios. Our findings underscore quantum computing's potential in drug discovery and offer valuable insights for optimizing protein-ligand docking processes., Comment: 23 pages, 17 figures, All comments are welcome

Entanglement serves as the resource to empower quantum computing. Recent progress has highlighted its positive impact on learning quantum dynamics, wherein the integration of entanglement into quantum operations or measurements of quantum machine learning (QML) models leads to substantial reductions in training data size, surpassing a specified prediction error threshold. However, an analytical understanding of how the entanglement degree in data affects model performance remains elusive. In this study, we address this knowledge gap by establishing a quantum no-free-lunch (NFL) theorem for learning quantum dynamics using entangled data. Contrary to previous findings, we prove that the impact of entangled data on prediction error exhibits a dual effect, depending on the number of permitted measurements. With a sufficient number of measurements, increasing the entanglement of training data consistently reduces the prediction error or decreases the required size of the training data to achieve the same prediction error. Conversely, when few measurements are allowed, employing highly entangled data could lead to an increased prediction error. The achieved results provide critical guidance for designing advanced QML protocols, especially for those tailored for execution on early-stage quantum computers with limited access to quantum resources., Comment: Accept to Nature Communications 15, 3716 (2024)

Estimating the eigenvalue or energy gap of a Hamiltonian H is vital for studying quantum many-body systems. Particularly, many of the problems in quantum chemistry, condensed matter physics, and nuclear physics investigate the energy gap between two eigenstates. Hence, how to efficiently solve the energy gap becomes an important motive for researching new quantum algorithms. In this work, we propose a hybrid non-variational quantum algorithm that uses the Monte Carlo method and real-time Hamiltonian simulation to evaluate the energy gap of a general quantum many-body system. Compared to conventional approaches, our algorithm does not require controlled real-time evolution, thus making its implementation much more experimental-friendly. Since our algorithm is non-variational, it is also free from the "barren plateaus" problem. To verify the efficiency of our algorithm, we conduct numerical simulations for the Heisenberg model and molecule systems on a classical emulator., Comment: 8 pages, 4 figures

Trapped-ion has shown great advantages in building quantum computers. While high fidelity entangling-gate has been realized for few ions, how to maintain the high fidelity for large scale trapped-ions still remains an open problem.Here, we present an analysis on arbitrary scale ion chain and focus on motional-related errors, reported as one of the leading error sources in state-of-the-art experiments. We theoretically analyze two-qubit entangling-gate infidelity in a large ion crystal. To verify our result, we develop an efficient numerical simulation algorithm that avoids exponential increases of the Hilbert space dimension. For the motional heating error, We derive a much tighter bound of gate infidelity than previously estimated $O(N\Gamma\tau)$, and we give an intuitive understanding from the trajectories in the phase space of motional modes. Our discoveries may inspire the scheme of pulse design against incoherent errors and shed light on the way toward constructing scalable quantum computers with large ion crystals., Comment: 17 pages, 7 figures

Errors are common issues in quantum computing platforms, among which leakage is one of the most challenging to address. This is because leakage, i.e., the loss of information stored in the computational subspace to undesired subspaces in a larger Hilbert space, is more difficult to detect and correct than errors that preserve the computational subspace. As a result, leakage presents a significant obstacle to the development of fault-tolerant quantum computation. In this paper, we propose an efficient and accurate benchmarking framework called leakage randomized benchmarking (LRB) for measuring leakage rates on multi-qubit quantum systems. Our approach is more insensitive to state preparation and measurement (SPAM) noise than existing leakage benchmarking protocols, requires fewer assumptions about the gate set itself, and can be used to benchmark multi-qubit leakages, which was not done previously. We also extend the LRB protocol to an interleaved variant called interleaved LRB (iLRB), which can benchmark the average leakage rate of generic $n$-site quantum gates with reasonable noise assumptions. We demonstrate the iLRB protocol on benchmarking generic two-qubit gates realized using flux tuning, and analyze the behavior of iLRB under corresponding leakage models. Our numerical experiments show good agreement with theoretical estimations, indicating the feasibility of both the LRB and iLRB protocols. Keywords: quantum computing; randomized benchmarking; leakage error; quantum gates, Comment: 27 pages, 5 figures