Yuxuan Du

Tao Huang, Shan You, Bohan Zhang et al.

Structural re-parameterization (Rep) methods achieve noticeable improvements on simple VGG-style networks. Despite the prevalence, current Rep methods simply re-parameterize all operations into an augmented network, including those that rarely contribute to the model's performance. As such, the price to pay is an expensive computational overhead to manipulate these unnecessary behaviors. To eliminate the above caveats, we aim to bootstrap the training with minimal cost by devising a dynamic re-parameterization (DyRep) method, which encodes Rep technique into the training process that dynamically evolves the network structures. Concretely, our proposal adaptively finds the operations which contribute most to the loss in the network, and applies Rep to enhance their representational capacity. Besides, to suppress the noisy and redundant operations introduced by Rep, we devise a de-parameterization technique for a more compact re-parameterization. With this regard, DyRep is more efficient than Rep since it smoothly evolves the given network instead of constructing an over-parameterized network. Experimental results demonstrate our effectiveness, e.g., DyRep improves the accuracy of ResNet-18 by $2.04\%$ on ImageNet and reduces $22\%$ runtime over the baseline. Code is available at: https://github.com/hunto/DyRep.

Jinkai Tian, Xiaoyu Sun, Yuxuan Du et al.

Quantum computers are next-generation devices that hold promise to perform calculations beyond the reach of classical computers. A leading method towards achieving this goal is through quantum machine learning, especially quantum generative learning. Due to the intrinsic probabilistic nature of quantum mechanics, it is reasonable to postulate that quantum generative learning models (QGLMs) may surpass their classical counterparts. As such, QGLMs are receiving growing attention from the quantum physics and computer science communities, where various QGLMs that can be efficiently implemented on near-term quantum machines with potential computational advantages are proposed. In this paper, we review the current progress of QGLMs from the perspective of machine learning. Particularly, we interpret these QGLMs, covering quantum circuit born machines, quantum generative adversarial networks, quantum Boltzmann machines, and quantum autoencoders, as the quantum extension of classical generative learning models. In this context, we explore their intrinsic relation and their fundamental differences. We further summarize the potential applications of QGLMs in both conventional machine learning tasks and quantum physics. Last, we discuss the challenges and further research directions for QGLMs.

Xinbiao Wang, Junyu Liu, Tongliang Liu et al.

Many fundamental properties of a quantum system are captured by its Hamiltonian and ground state. Despite the significance of ground states preparation (GSP), this task is classically intractable for large-scale Hamiltonians. Quantum neural networks (QNNs), which exert the power of modern quantum machines, have emerged as a leading protocol to conquer this issue. As such, how to enhance the performance of QNNs becomes a crucial topic in GSP. Empirical evidence showed that QNNs with handcraft symmetric ansatzes generally experience better trainability than those with asymmetric ansatzes, while theoretical explanations have not been explored. To fill this knowledge gap, here we propose the effective quantum neural tangent kernel (EQNTK) and connect this concept with over-parameterization theory to quantify the convergence of QNNs towards the global optima. We uncover that the advance of symmetric ansatzes attributes to their large EQNTK value with low effective dimension, which requests few parameters and quantum circuit depth to reach the over-parameterization regime permitting a benign loss landscape and fast convergence. Guided by EQNTK, we further devise a symmetric pruning (SP) scheme to automatically tailor a symmetric ansatz from an over-parameterized and asymmetric one to greatly improve the performance of QNNs when the explicit symmetry information of Hamiltonian is unavailable. Extensive numerical simulations are conducted to validate the analytical results of EQNTK and the effectiveness of SP.

Yuxuan Du, Yibo Yang, Tongliang Liu et al.

Understanding the dynamics of large quantum systems is hindered by the curse of dimensionality. Statistical learning offers new possibilities in this regime by neural-network protocols and classical shadows, while both methods have limitations: the former is plagued by the predictive uncertainty and the latter lacks the generalization ability. Here we propose a data-centric learning paradigm combining the strength of these two approaches to facilitate diverse quantum system learning (QSL) tasks. Particularly, our paradigm utilizes classical shadows along with other easily obtainable information of quantum systems to create the training dataset, which is then learnt by neural networks to unveil the underlying mapping rule of the explored QSL problem. Capitalizing on the generalization power of neural networks, this paradigm can be trained offline and excel at predicting previously unseen systems at the inference stage, even with few state copies. Besides, it inherits the characteristic of classical shadows, enabling memory-efficient storage and faithful prediction. These features underscore the immense potential of the proposed data-centric approach in discovering novel and large-scale quantum systems. For concreteness, we present the instantiation of our paradigm in quantum state tomography and direct fidelity estimation tasks and conduct numerical analysis up to 60 qubits. Our work showcases the profound prospects of data-centric artificial intelligence to advance QSL in a faithful and generalizable manner.

Yuxuan Du, Yibo Yang, Dacheng Tao et al.

Quantum neural networks (QNNs) have become an important tool for understanding the physical world, but their advantages and limitations are not fully understood. Some QNNs with specific encoding methods can be efficiently simulated by classical surrogates, while others with quantum memory may perform better than classical classifiers. Here we systematically investigate the problem-dependent power of quantum neural classifiers (QCs) on multi-class classification tasks. Through the analysis of expected risk, a measure that weighs the training loss and the generalization error of a classifier jointly, we identify two key findings: first, the training loss dominates the power rather than the generalization ability; second, QCs undergo a U-shaped risk curve, in contrast to the double-descent risk curve of deep neural classifiers. We also reveal the intrinsic connection between optimal QCs and the Helstrom bound and the equiangular tight frame. Using these findings, we propose a method that uses loss dynamics to probe whether a QC may be more effective than a classical classifier on a particular learning task. Numerical results demonstrate the effectiveness of our approach to explain the superiority of QCs over multilayer Perceptron on parity datasets and their limitations over convolutional neural networks on image datasets. Our work sheds light on the problem-dependent power of QNNs and offers a practical tool for evaluating their potential merit.

Yingbin Bai, Erkun Yang, Zhaoqing Wang et al.

Most recent self-supervised learning methods learn visual representation by contrasting different augmented views of images. Compared with supervised learning, more aggressive augmentations have been introduced to further improve the diversity of training pairs. However, aggressive augmentations may distort images' structures leading to a severe semantic shift problem that augmented views of the same image may not share the same semantics, thus degrading the transfer performance. To address this problem, we propose a new SSL paradigm, which counteracts the impact of semantic shift by balancing the role of weak and aggressively augmented pairs. Specifically, semantically inconsistent pairs are of minority and we treat them as noisy pairs. Note that deep neural networks (DNNs) have a crucial memorization effect that DNNs tend to first memorize clean (majority) examples before overfitting to noisy (minority) examples. Therefore, we set a relatively large weight for aggressively augmented data pairs at the early learning stage. With the training going on, the model begins to overfit noisy pairs. Accordingly, we gradually reduce the weights of aggressively augmented pairs. In doing so, our method can better embrace the aggressive augmentations and neutralize the semantic shift problem. Experiments show that our model achieves 73.1% top-1 accuracy on ImageNet-1K with ResNet-50 for 200 epochs, which is a 2.5% improvement over BYOL. Moreover, experiments also demonstrate that the learned representations can transfer well for various downstream tasks.

Xinbiao Wang, Yuxuan Du, Zhuozhuo Tu et al.

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.

Yiming Huang, Huiyuan Wang, Yuxuan Du et al.

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.

Yang Qian, Yuxuan Du, Zhenliang He et al.

Cross-platform verification, a critical undertaking in the realm of early-stage quantum computing, endeavors to characterize the similarity of two imperfect quantum devices executing identical algorithms, utilizing minimal measurements. While the random measurement approach has been instrumental in this context, the quasi-exponential computational demand with increasing qubit count hurdles its feasibility in large-qubit scenarios. To bridge this knowledge gap, here we introduce an innovative multimodal learning approach, recognizing that the formalism of data in this task embodies two distinct modalities: measurement outcomes and classical description of compiled circuits on explored quantum devices, both enriched with unique information. Building upon this insight, we devise a multimodal neural network to independently extract knowledge from these modalities, followed by a fusion operation to create a comprehensive data representation. The learned representation can effectively characterize the similarity between the explored quantum devices when executing new quantum algorithms not present in the training data. We evaluate our proposal on platforms featuring diverse noise models, encompassing system sizes up to 50 qubits. The achieved results demonstrate a three-orders-of-magnitude improvement in prediction accuracy compared to the random measurements and offer compelling evidence of the complementary roles played by each modality in cross-platform verification. These findings pave the way for harnessing the power of multimodal learning to overcome challenges in wider quantum system learning tasks.

Qiuhao Chen, Yuxuan Du, Qi Zhao et al.

Efficient quantum compiling tactics greatly enhance the capability of quantum computers to execute complicated quantum algorithms. Due to its fundamental importance, a plethora of quantum compilers has been designed in past years. However, there are several caveats to current protocols, which are low optimality, high inference time, limited scalability, and lack of universality. To compensate for these defects, here we devise an efficient and practical quantum compiler assisted by advanced deep reinforcement learning (RL) techniques, i.e., data generation, deep Q-learning, and AQ* search. In this way, our protocol is compatible with various quantum machines and can be used to compile multi-qubit operators. We systematically evaluate the performance of our proposal in compiling quantum operators with both inverse-closed and inverse-free universal basis sets. In the task of single-qubit operator compiling, our proposal outperforms other RL-based quantum compilers in the measure of compiling sequence length and inference time. Meanwhile, the output solution is near-optimal, guaranteed by the Solovay-Kitaev theorem. Notably, for the inverse-free universal basis set, the achieved sequence length complexity is comparable with the inverse-based setting and dramatically advances previous methods. These empirical results contribute to improving the inverse-free Solovay-Kitaev theorem. In addition, for the first time, we demonstrate how to leverage RL-based quantum compilers to accomplish two-qubit operator compiling. The achieved results open an avenue for integrating RL with quantum compiling to unify efficiency and practicality and thus facilitate the exploration of quantum advantages.

Yuxuan Du, Min-Hsiu Hsieh, Dacheng Tao

The vast and complicated large-qubit state space forbids us to comprehensively capture the dynamics of modern quantum computers via classical simulations or quantum tomography. Recent progress in quantum learning theory prompts a crucial question: can linear properties of a large-qubit circuit with d tunable RZ gates and G-d Clifford gates be efficiently learned from measurement data generated by varying classical inputs? In this work, we prove that the sample complexity scaling linearly in $d$ is required to achieve a small prediction error, while the corresponding computational complexity may scale exponentially in d. To address this challenge, we propose a kernel-based method leveraging classical shadows and truncated trigonometric expansions, enabling a controllable trade-off between prediction accuracy and computational overhead. Our results advance two crucial realms in quantum computation: the exploration of quantum algorithms with practical utilities and learning-based quantum system certification. We conduct numerical simulations to validate our proposals across diverse scenarios, encompassing quantum information processing protocols, Hamiltonian simulation, and variational quantum algorithms up to 60 qubits.

Yuxuan Du, Zhuozhuo Tu, Bujiao Wu et al.

The intrinsic probabilistic nature of quantum mechanics invokes endeavors of designing quantum generative learning models (QGLMs). Despite the empirical achievements, the foundations and the potential advantages of QGLMs remain largely obscure. To narrow this knowledge gap, here we explore the generalization property of QGLMs, the capability to extend the model from learned to unknown data. We consider two prototypical QGLMs, quantum circuit Born machines and quantum generative adversarial networks, and explicitly give their generalization bounds. The result identifies superiorities of QGLMs over classical methods when quantum devices can directly access the target distribution and quantum kernels are employed. We further employ these generalization bounds to exhibit potential advantages in quantum state preparation and Hamiltonian learning. Numerical results of QGLMs in loading Gaussian distribution and estimating ground states of parameterized Hamiltonians accord with the theoretical analysis. Our work opens the avenue for quantitatively understanding the power of quantum generative learning models.

Yang Qian, Xinbiao Wang, Yuxuan Du et al.

Quantum Approximate Optimization Algorithm (QAOA) and its variants exhibit immense potential in tackling combinatorial optimization challenges. However, their practical realization confronts a dilemma: the requisite circuit depth for satisfactory performance is problem-specific and often exceeds the maximum capability of current quantum devices. To address this dilemma, here we first analyze the convergence behavior of QAOA, uncovering the origins of this dilemma and elucidating the intricate relationship between the employed mixer Hamiltonian, the specific problem at hand, and the permissible maximum circuit depth. Harnessing this understanding, we introduce the Mixer Generator Network (MG-Net), a unified deep learning framework adept at dynamically formulating optimal mixer Hamiltonians tailored to distinct tasks and circuit depths. Systematic simulations, encompassing Ising models and weighted Max-Cut instances with up to 64 qubits, substantiate our theoretical findings, highlighting MG-Net's superior performance in terms of both approximation ratio and efficiency.

Yang Qian, Yuxuan Du, Dacheng Tao

The variational quantum eigensolver (VQE) is a leading strategy that exploits noisy intermediate-scale quantum (NISQ) machines to tackle chemical problems outperforming classical approaches. To gain such computational advantages on large-scale problems, a feasible solution is the QUantum DIstributed Optimization (QUDIO) scheme, which partitions the original problem into $K$ subproblems and allocates them to $K$ quantum machines followed by the parallel optimization. Despite the provable acceleration ratio, the efficiency of QUDIO may heavily degrade by the synchronization operation. To conquer this issue, here we propose Shuffle-QUDIO to involve shuffle operations into local Hamiltonians during the quantum distributed optimization. Compared with QUDIO, Shuffle-QUDIO significantly reduces the communication frequency among quantum processors and simultaneously achieves better trainability. Particularly, we prove that Shuffle-QUDIO enables a faster convergence rate over QUDIO. Extensive numerical experiments are conducted to verify that Shuffle-QUDIO allows both a wall-clock time speedup and low approximation error in the tasks of estimating the ground state energy of molecule. We empirically demonstrate that our proposal can be seamlessly integrated with other acceleration techniques, such as operator grouping, to further improve the efficacy of VQE.

Zeqiao Zhou, Yuxuan Du, Xu-Fei Yin et al.

Optical quantum sensing promises measurement precision beyond classical sensors termed the Heisenberg limit (HL). However, conventional methodologies often rely on prior knowledge of the target system to achieve HL, presenting challenges in practical applications. Addressing this limitation, we introduce an innovative Deep Learning-based Quantum Sensing scheme (DQS), enabling optical quantum sensors to attain HL in agnostic environments. DQS incorporates two essential components: a Graph Neural Network (GNN) predictor and a trigonometric interpolation algorithm. Operating within a data-driven paradigm, DQS utilizes the GNN predictor, trained on offline data, to unveil the intrinsic relationships between the optical setups employed in preparing the probe state and the resulting quantum Fisher information (QFI) after interaction with the agnostic environment. This distilled knowledge facilitates the identification of optimal optical setups associated with maximal QFI. Subsequently, DQS employs a trigonometric interpolation algorithm to recover the unknown parameter estimates for the identified optical setups. Extensive experiments are conducted to investigate the performance of DQS under different settings up to eight photons. Our findings not only offer a new lens through which to accelerate optical quantum sensing tasks but also catalyze future research integrating deep learning and quantum mechanics.

Yuxuan Du, Xuchuan Luo, Xin Wang et al.

Memory-disaggregated key-value (KV) stores suffer from a severe performance bottleneck due to their I/O redundancy issues. A huge amount of redundant I/Os are generated when synchronizing concurrent data accesses, making the limited network between the compute and memory pools of DM a performance bottleneck. We identify the root cause for the redundant I/O lies in the mismatch between the optimistic synchronization of existing memory-disaggregated KV stores and the highly concurrent workloads on DM. In this paper, we propose to boost memory-disaggregated KV stores with pessimistic synchronization. We propose CIDER, a compute-side I/O optimization framework, to verify our idea. CIDER adopts a global write-combining technique to further reduce cross-node redundant I/Os. A contention-aware synchronization scheme is designed to improve the performance of pessimistic synchronization under low contention scenarios. Experimental results show that CIDER effectively improves the throughput of state-of-the-art memory-disaggregated KV stores by up to $6.6\times$ under the YCSB benchmark.

Hanyan Cao, Ge Yan, Yuxuan Du et al.

Quantum error correction (QEC) is indispensable for realizing fault-tolerant quantum computation, yet its effectiveness hinges critically on the classical decoding algorithm that interprets noisy syndrome measurements. Among all possible decoding strategies, maximum likelihood decoding (MLD) is provably optimal, since it identifies the logical group with largest likelihood by summing over all possible errors within logical class consistent with the observed syndrome. Despite its optimality, MLD is computationally intractable in general (#P-hard), motivating a rich landscape of exact and approximate algorithms. In this topical review, we provide a unified perspective on MLD by surveying recent advances through three complementary lenses: statistical mechanics, tensor networks, and artificial intelligence. From the statistical mechanics viewpoint, the MLD problem maps onto evaluating partition functions of disordered spin models, enabling exact solutions for certain codes and noise models as well as threshold estimation via phase-transition analysis. From the tensor network perspective, approximate contraction of tensor networks on the code's factor graph yields decoders that closely approach MLD accuracy with polynomial computational cost. From the artificial intelligence perspective, neural-network-based decoders, including autoregressive generative models and recurrent transformers, learn to approximate the MLD distribution from data, achieving high accuracy with the parallelism afforded by modern hardware accelerators. We discuss the connections among these three approaches, review their application to both simulated and experimental quantum hardware, and outline open challenges including real-time decoding, scalability to large code distances, and generalization to high-rate quantum low-density parity-check codes.

Ge Yan, Shanchuan Li, Yuxuan Du

Quantum error correction (QEC) is essential for enabling quantum advantages, with decoding as a central algorithmic primitive. Owing to its importance and intrinsic difficulty, substantial effort has been made to QEC decoder design, among which neural decoders have recently emerged as a promising data-driven paradigm. Despite this progress, practical deployment remains hindered by a fundamental accuracy-latency tradeoff, often on the microsecond timescale. To address this challenge, here we revisit neural decoders for surface-code decoding under explicit accuracy-latency constraints, considering code distances up to d=9 (161 physical qubits). We unify and redesign representative neural decoders into five architectural paradigms and develop an end-to-end compression pipeline to evaluate their deployability and performance on FPGA hardware. Through systematic experiments, we reveal several previously underexplored insights: (i) near-term decoding performance is driven more by data scale than architectural complexity; (ii) appropriate inductive bias is essential for achieving high decoding accuracy; and (iii) INT4 quantization is a prerequisite for meeting microsecond-scale latency requirements on FPGAs. Together, these findings provide concrete guidance toward scalable and real-time neural QEC decoding.

Zhengyuan Fan, Zhonghua Wu, Yuxuan Du et al.

Reference-free preference optimization has emerged as an efficient alternative to reinforcement learning from human feedback, with Simple Preference Optimization(SimPO) demonstrating strong performance by eliminating the explicit reference model through a simple objective. However, the joint tuning of the hyperparameters $β$ and $γ$ in SimPO remains a central challenge. We argue that this difficulty arises because the margin formulation in SimPO is not easily interpretable across datasets with different reward gap structures. To better understand this issue, we conduct a comprehensive analysis of SimPO and find that $β$ implicitly controls sample filtering, while the effect of $γ$ depends on the reward gap structure of the dataset. Motivated by these observations, we propose $ξ$-DPO: Direct preference optimization via ratio reward margin. We first reformulate the preference objective through an equivalent transformation, changing the optimization target from maximizing the likelihood of reward gaps to minimizing the distance between reward gaps and optimal margins. Then, we redefine the reward in a ratio form between the chosen and rejected, which effectively cancels the effect of $β$ and yields a bounded and interpretable margin. This margin is called the ratio reward margin and is denoted by $ξ$. Unlike the margin $γ$ in SimPO, $ξ$ explicitly represents the desired relative separation between chosen and rejected responses and can be determined from the initial reward gap distribution, avoiding repeated trial-and-error tuning. ....

Wei-You Liao, Ge Yan, Yujin Song et al.

The pursuit of practical quantum utility on near-term quantum processors is critically challenged by their inherent noise. Quantum error mitigation (QEM) techniques are leading solutions to improve computation fidelity with relatively low qubit-overhead, while full-scale quantum error correction remains a distant goal. However, QEM techniques incur substantial measurement overheads, especially when applied to families of quantum circuits parameterized by classical inputs. Focusing on zero-noise extrapolation (ZNE), a widely adopted QEM technique, here we devise the surrogate-enabled ZNE (S-ZNE), which leverages classical learning surrogates to perform ZNE entirely on the classical side. Unlike conventional ZNE, whose measurement cost scales linearly with the number of circuits, S-ZNE requires only constant measurement overhead for an entire family of quantum circuits, offering superior scalability. Theoretical analysis indicates that S-ZNE achieves accuracy comparable to conventional ZNE in many practical scenarios, and numerical experiments on up to 100-qubit ground-state energy and quantum metrology tasks confirm its effectiveness. Our approach provides a template that can be effectively extended to other quantum error mitigation protocols, opening a promising path toward scalable error mitigation.

Yuxuan Du, Xinbiao Wang, Naixu Guo et al.

This tutorial intends to introduce readers with a background in AI to quantum machine learning (QML) -- a rapidly evolving field that seeks to leverage the power of quantum computers to reshape the landscape of machine learning. For self-consistency, this tutorial covers foundational principles, representative QML algorithms, their potential applications, and critical aspects such as trainability, generalization, and computational complexity. In addition, practical code demonstrations are provided in https://qml-tutorial.github.io/ to illustrate real-world implementations and facilitate hands-on learning. Together, these elements offer readers a comprehensive overview of the latest advancements in QML. By bridging the gap between classical machine learning and quantum computing, this tutorial serves as a valuable resource for those looking to engage with QML and explore the forefront of AI in the quantum era.

Yusheng Zhao, Chi Zhang, Yuxuan Du

Characterizing the ground state properties of quantum systems is fundamental to capturing their behavior but computationally challenging. Recent advances in AI have introduced novel approaches, with diverse machine learning (ML) and deep learning (DL) models proposed for this purpose. However, the necessity and specific role of DL models in these tasks remain unclear, as prior studies often employ varied or impractical quantum resources to construct datasets, resulting in unfair comparisons. To address this, we systematically benchmark DL models against traditional ML approaches across three families of Hamiltonian, scaling up to 127 qubits in three crucial ground-state learning tasks while enforcing equivalent quantum resource usage. Our results reveal that ML models often achieve performance comparable to or even exceeding that of DL approaches across all tasks. Furthermore, a randomization test demonstrates that measurement input features have minimal impact on DL models' prediction performance. These findings challenge the necessity of current DL models in many quantum system learning scenarios and provide valuable insights into their effective utilization.

Yifeng Peng, Xinyi Li, Samuel Yen-Chi Chen et al.

Variational quantum Eigensolver (VQE) is a leading candidate for harnessing quantum computers to advance quantum chemistry and materials simulations, yet its training efficiency deteriorates rapidly for large Hamiltonians. Two issues underlie this bottleneck: (i) the no-cloning theorem imposes a linear growth in circuit evaluations with the number of parameters per gradient step; and (ii) deeper circuits encounter barren plateaus (BPs), leading to exponentially increasing measurement overheads. To address these challenges, here we propose a deep learning framework, dubbed Titan, which identifies and freezes inactive parameters of a given ansatze at initialization for a specific class of Hamiltonians, reducing the optimization overhead without sacrificing accuracy. The motivation of Titan starts with our empirical findings that a subset of parameters consistently has a negligible influence on training dynamics. Its design combines a theoretically grounded data construction strategy, ensuring each training example is informative and BP-resilient, with an adaptive neural architecture that generalizes across ansatze of varying sizes. Across benchmark transverse-field Ising models, Heisenberg models, and multiple molecule systems up to 30 qubits, Titan achieves up to 3 times faster convergence and 40% to 60% fewer circuit evaluations than state-of-the-art baselines, while matching or surpassing their estimation accuracy. By proactively trimming parameter space, Titan lowers hardware demands and offers a scalable path toward utilizing VQE to advance practical quantum chemistry and materials science.

Yuxuan Du, Yan Zhu, Yuan-Hang Zhang et al.

Efficient characterization of large-scale quantum systems, especially those produced by quantum analog simulators and megaquop quantum computers, poses a central challenge in quantum science due to the exponential scaling of the Hilbert space with respect to system size. Recent advances in artificial intelligence (AI), with its aptitude for high-dimensional pattern recognition and function approximation, have emerged as a powerful tool to address this challenge. A growing body of research has leveraged AI to represent and characterize scalable quantum systems, spanning from theoretical foundations to experimental realizations. Depending on how prior knowledge and learning architectures are incorporated, the integration of AI into quantum system characterization can be categorized into three synergistic paradigms: machine learning, and, in particular, deep learning and language models. This review discusses how each of these AI paradigms contributes to two core tasks in quantum systems characterization: quantum property prediction and the construction of surrogates for quantum states. These tasks underlie diverse applications, from quantum certification and benchmarking to the enhancement of quantum algorithms and the understanding of strongly correlated phases of matter. Key challenges and open questions are also discussed, together with future prospects at the interface of AI and quantum science.

Wei-You Liao, Yuxuan Du, Xinbiao Wang et al.

The ongoing development of quantum processors is driving breakthroughs in scientific discovery. Despite this progress, the formidable cost of fabricating large-scale quantum processors means they will remain rare for the foreseeable future, limiting their widespread application. To address this bottleneck, we introduce the concept of predictive surrogates, which are classical learning models designed to emulate the mean-value behavior of a given quantum processor with provably computational efficiency. In particular, we propose two predictive surrogates that can substantially reduce the need for quantum processor access in diverse practical scenarios. To demonstrate their potential in advancing digital quantum simulation, we use these surrogates to emulate a quantum processor with up to 20 programmable superconducting qubits, enabling efficient pre-training of variational quantum eigensolvers for families of transverse-field Ising models and identification of non-equilibrium Floquet symmetry-protected topological phases. Experimental results reveal that the predictive surrogates not only reduce measurement overhead by orders of magnitude, but can also surpass the performance of conventional, quantum-resource-intensive approaches. Collectively, these findings establish predictive surrogates as a practical pathway to broadening the impact of advanced quantum processors.

Yiming Huang, Yajie Hao, Jing Zhou et al.

Variational quantum algorithms (VQAs) are leading strategies to reach practical utilities of near-term quantum devices. However, the no-cloning theorem in quantum mechanics precludes standard backpropagation, leading to prohibitive quantum resource costs when applying VQAs to large-scale tasks. To address this challenge, we reformulate the training dynamics of VQAs as a nonlinear partial differential equation and propose a novel protocol that leverages physics-informed neural networks (PINNs) to model this dynamical system efficiently. Given a small amount of training trajectory data collected from quantum devices, our protocol predicts the parameter updates of VQAs over multiple iterations on the classical side, dramatically reducing quantum resource costs. Through systematic numerical experiments, we demonstrate that our method achieves up to a 30x speedup compared to conventional methods and reduces quantum resource costs by as much as 90\% for tasks involving up to 40 qubits, including ground state preparation of different quantum systems, while maintaining competitive accuracy. Our approach complements existing techniques aimed at improving the efficiency of VQAs and further strengthens their potential for practical applications.

Yuxuan Du, Zhendong Wang, Yuhao Luo et al.

The rapid emergence of multimodal deepfakes (visual and auditory content are manipulated in concert) undermines the reliability of existing detectors that rely solely on modality-specific artifacts or cross-modal inconsistencies. In this work, we first demonstrate that modality-specific forensic traces (e.g., face-swap artifacts or spectral distortions) and modality-shared semantic misalignments (e.g., lip-speech asynchrony) offer complementary evidence, and that neglecting either aspect limits detection performance. Existing approaches either naively fuse modality-specific features without reconciling their conflicting characteristics or focus predominantly on semantic misalignment at the expense of modality-specific fine-grained artifact cues. To address these shortcomings, we propose a general multimodal framework for video deepfake detection via Cross-Modal Alignment and Distillation (CAD). CAD comprises two core components: 1) Cross-modal alignment that identifies inconsistencies in high-level semantic synchronization (e.g., lip-speech mismatches); 2) Cross-modal distillation that mitigates feature conflicts during fusion while preserving modality-specific forensic traces (e.g., spectral distortions in synthetic audio). Extensive experiments on both multimodal and unimodal (e.g., image-only/video-only)deepfake benchmarks demonstrate that CAD significantly outperforms previous methods, validating the necessity of harmonious integration of multimodal complementary information.

Xinbiao Wang, Yuxuan Du, Kecheng Liu et al.

The No-Free-Lunch (NFL) theorem, which quantifies problem- and data-independent generalization errors regardless of the optimization process, provides a foundational framework for comprehending diverse learning protocols' potential. Despite its significance, the establishment of the NFL theorem for quantum machine learning models remains largely unexplored, thereby overlooking broader insights into the fundamental relationship between quantum and classical learning protocols. To address this gap, we categorize a diverse array of quantum learning algorithms into three learning protocols designed for learning quantum dynamics under a specified observable and establish their NFL theorem. The exploited protocols, namely Classical Learning Protocols (CLC-LPs), Restricted Quantum Learning Protocols (ReQu-LPs), and Quantum Learning Protocols (Qu-LPs), offer varying levels of access to quantum resources. Our derived NFL theorems demonstrate quadratic reductions in sample complexity across CLC-LPs, ReQu-LPs, and Qu-LPs, contingent upon the orthogonality of quantum states and the diagonality of observables. We attribute this performance discrepancy to the unique capacity of quantum-related learning protocols to indirectly utilize information concerning the global phases of non-orthogonal quantum states, a distinctive physical feature inherent in quantum mechanics. Our findings not only deepen our understanding of quantum learning protocols' capabilities but also provide practical insights for the development of advanced quantum learning algorithms.

Wenxuan Zuo, Zifan Zhu, Yuxuan Du et al.

High-dimensional longitudinal time series data is prevalent across various real-world applications. Many such applications can be modeled as regression problems with high-dimensional time series covariates. Deep learning has been a popular and powerful tool for fitting these regression models. Yet, the development of interpretable and reproducible deep-learning models is challenging and remains underexplored. This study introduces a novel method, Deep Learning Inference using Knockoffs for Time series data (DeepLINK-T), focusing on the selection of significant time series variables in regression while controlling the false discovery rate (FDR) at a predetermined level. DeepLINK-T combines deep learning with knockoff inference to control FDR in feature selection for time series models, accommodating a wide variety of feature distributions. It addresses dependencies across time and features by leveraging a time-varying latent factor structure in time series covariates. Three key ingredients for DeepLINK-T are 1) a Long Short-Term Memory (LSTM) autoencoder for generating time series knockoff variables, 2) an LSTM prediction network using both original and knockoff variables, and 3) the application of the knockoffs framework for variable selection with FDR control. Extensive simulation studies have been conducted to evaluate DeepLINK-T's performance, showing its capability to control FDR effectively while demonstrating superior feature selection power for high-dimensional longitudinal time series data compared to its non-time series counterpart. DeepLINK-T is further applied to three metagenomic data sets, validating its practical utility and effectiveness, and underscoring its potential in real-world applications.

Z. T. Wang, Qiuhao Chen, Yuxuan Du et al.

To effectively implement quantum algorithms on noisy intermediate-scale quantum (NISQ) processors is a central task in modern quantum technology. NISQ processors feature tens to a few hundreds of noisy qubits with limited coherence times and gate operations with errors, so NISQ algorithms naturally require employing circuits of short lengths via quantum compilation. Here, we develop a reinforcement learning (RL)-based quantum compiler for a superconducting processor and demonstrate its capability of discovering novel and hardware-amenable circuits with short lengths. We show that for the three-qubit quantum Fourier transformation, a compiled circuit using only seven CZ gates with unity circuit fidelity can be achieved. The compiler is also able to find optimal circuits under device topological constraints, with lengths considerably shorter than those by the conventional method. Our study exemplifies the codesign of the software with hardware for efficient quantum compilation, offering valuable insights for the advancement of RL-based compilers.

Cong Lei, Yuxuan Du, Peng Mi et al.

Quantum kernels hold great promise for offering computational advantages over classical learners, with the effectiveness of these kernels closely tied to the design of the quantum feature map. However, the challenge of designing effective quantum feature maps for real-world datasets, particularly in the absence of sufficient prior information, remains a significant obstacle. In this study, we present a data-driven approach that automates the design of problem-specific quantum feature maps. Our approach leverages feature-selection techniques to handle high-dimensional data on near-term quantum machines with limited qubits, and incorporates a deep neural predictor to efficiently evaluate the performance of various candidate quantum kernels. Through extensive numerical simulations on different datasets, we demonstrate the superiority of our proposal over prior methods, especially for the capability of eliminating the kernel concentration issue and identifying the feature map with prediction advantages. Our work not only unlocks the potential of quantum kernels for enhancing real-world tasks but also highlights the substantial role of deep learning in advancing quantum machine learning.

Yexiong Lin, Yu Yao, Yuxuan Du et al.

Algorithms which minimize the averaged loss have been widely designed for dealing with noisy labels. Intuitively, when there is a finite training sample, penalizing the variance of losses will improve the stability and generalization of the algorithms. Interestingly, we found that the variance should be increased for the problem of learning with noisy labels. Specifically, increasing the variance will boost the memorization effects and reduce the harmfulness of incorrect labels. By exploiting the label noise transition matrix, regularizers can be easily designed to reduce the variance of losses and be plugged in many existing algorithms. Empirically, the proposed method by increasing the variance of losses significantly improves the generalization ability of baselines on both synthetic and real-world datasets.

Yuxuan Du, Dacheng Tao

The frequent interactions between quantum computing and machine learning revolutionize both fields. One prototypical achievement is the quantum auto-encoder (QAE), as the leading strategy to relieve the curse of dimensionality ubiquitous in the quantum world. Despite its attractive capabilities, practical applications of QAE have yet largely unexplored. To narrow this knowledge gap, here we devise three effective QAE-based learning protocols to address three classically computational hard learning problems when learning quantum systems, which are low-rank state fidelity estimation, quantum Fisher information estimation, and Gibbs state preparation. Attributed to the versatility of QAE, our proposals can be readily executed on near-term quantum machines. Besides, we analyze the error bounds of the trained protocols and showcase the necessary conditions to provide practical utility from the perspective of complexity theory. We conduct numerical simulations to confirm the effectiveness of the proposed three protocols. Our work sheds new light on developing advanced quantum learning algorithms to accomplish hard quantum physics and quantum information processing tasks.

Yuxuan Du, Yang Qian, Dacheng Tao

Variational quantum algorithms (VQAs) have the potential of utilizing near-term quantum machines to gain certain computational advantages over classical methods. Nevertheless, modern VQAs suffer from cumbersome computational overhead, hampered by the tradition of employing a solitary quantum processor to handle large-volume data. As such, to better exert the superiority of VQAs, it is of great significance to improve their runtime efficiency. Here we devise an efficient distributed optimization scheme, called QUDIO, to address this issue. Specifically, in QUDIO, a classical central server partitions the learning problem into multiple subproblems and allocate them to multiple local nodes where each of them consists of a quantum processor and a classical optimizer. During the training procedure, all local nodes proceed parallel optimization and the classical server synchronizes optimization information among local nodes timely. In doing so, we prove a sublinear convergence rate of QUDIO in terms of the number of global iteration under the ideal scenario, while the system imperfection may incur divergent optimization. Numerical results on standard benchmarks demonstrate that QUDIO can surprisingly achieve a superlinear runtime speedup with respect to the number of local nodes. Our proposal can be readily mixed with other advanced VQAs-based techniques to narrow the gap between the state of the art and applications with quantum advantage.

Yang Qian, Xinbiao Wang, Yuxuan Du et al.

The core of quantum machine learning is to devise quantum models with good trainability and low generalization error bound than their classical counterparts to ensure better reliability and interpretability. Recent studies confirmed that quantum neural networks (QNNs) have the ability to achieve this goal on specific datasets. With this regard, it is of great importance to understand whether these advantages are still preserved on real-world tasks. Through systematic numerical experiments, we empirically observe that current QNNs fail to provide any benefit over classical learning models. Concretely, our results deliver two key messages. First, QNNs suffer from the severely limited effective model capacity, which incurs poor generalization on real-world datasets. Second, the trainability of QNNs is insensitive to regularization techniques, which sharply contrasts with the classical scenario. These empirical results force us to rethink the role of current QNNs and to design novel protocols for solving real-world problems with quantum advantages.

Xinbiao Wang, Yuxuan Du, Yong Luo et al.

A key problem in the field of quantum computing is understanding whether quantum machine learning (QML) models implemented on noisy intermediate-scale quantum (NISQ) machines can achieve quantum advantages. Recently, Huang et al. [Nat Commun 12, 2631] partially answered this question by the lens of quantum kernel learning. Namely, they exhibited that quantum kernels can learn specific datasets with lower generalization error over the optimal classical kernel methods. However, most of their results are established on the ideal setting and ignore the caveats of near-term quantum machines. To this end, a crucial open question is: does the power of quantum kernels still hold under the NISQ setting? In this study, we fill this knowledge gap by exploiting the power of quantum kernels when the quantum system noise and sample error are considered. Concretely, we first prove that the advantage of quantum kernels is vanished for large size of datasets, few number of measurements, and large system noise. With the aim of preserving the superiority of quantum kernels in the NISQ era, we further devise an effective method via indefinite kernel learning. Numerical simulations accord with our theoretical results. Our work provides theoretical guidance of exploring advanced quantum kernels to attain quantum advantages on NISQ devices.

Yuxuan Du, Tao Huang, Shan You et al.

Variational quantum algorithms (VQAs) are expected to be a path to quantum advantages on noisy intermediate-scale quantum devices. However, both empirical and theoretical results exhibit that the deployed ansatz heavily affects the performance of VQAs such that an ansatz with a larger number of quantum gates enables a stronger expressivity, while the accumulated noise may render a poor trainability. To maximally improve the robustness and trainability of VQAs, here we devise a resource and runtime efficient scheme termed quantum architecture search (QAS). In particular, given a learning task, QAS automatically seeks a near-optimal ansatz (i.e., circuit architecture) to balance benefits and side-effects brought by adding more noisy quantum gates to achieve a good performance. We implement QAS on both the numerical simulator and real quantum hardware, via the IBM cloud, to accomplish data classification and quantum chemistry tasks. In the problems studied, numerical and experimental results show that QAS can not only alleviate the influence of quantum noise and barren plateaus, but also outperforms VQAs with pre-selected ansatze.

He-Liang Huang, Yuxuan Du, Ming Gong et al.

Quantum machine learning is expected to be one of the first practical applications of near-term quantum devices. Pioneer theoretical works suggest that quantum generative adversarial networks (GANs) may exhibit a potential exponential advantage over classical GANs, thus attracting widespread attention. However, it remains elusive whether quantum GANs implemented on near-term quantum devices can actually solve real-world learning tasks. Here, we devise a flexible quantum GAN scheme to narrow this knowledge gap, which could accomplish image generation with arbitrarily high-dimensional features, and could also take advantage of quantum superposition to train multiple examples in parallel. For the first time, we experimentally achieve the learning and generation of real-world hand-written digit images on a superconducting quantum processor. Moreover, we utilize a gray-scale bar dataset to exhibit the competitive performance between quantum GANs and the classical GANs based on multilayer perceptron and convolutional neural network architectures, respectively, benchmarked by the Fréchet Distance score. Our work provides guidance for developing advanced quantum generative models on near-term quantum devices and opens up an avenue for exploring quantum advantages in various GAN-related learning tasks.

Yuxuan Du, Min-Hsiu Hsieh, Tongliang Liu et al.

The eligibility of various advanced quantum algorithms will be questioned if they can not guarantee privacy. To fill this knowledge gap, here we devise an efficient quantum differentially private (QDP) Lasso estimator to solve sparse regression tasks. Concretely, given $N$ $d$-dimensional data points with $N\ll d$, we first prove that the optimal classical and quantum non-private Lasso requires $Ω(N+d)$ and $Ω(\sqrt{N}+\sqrt{d})$ runtime, respectively. We next prove that the runtime cost of QDP Lasso is \textit{dimension independent}, i.e., $O(N^{5/2})$, which implies that the QDP Lasso can be faster than both the optimal classical and quantum non-private Lasso. Last, we exhibit that the QDP Lasso attains a near-optimal utility bound $\tilde{O}(N^{-2/3})$ with privacy guarantees and discuss the chance to realize it on near-term quantum chips with advantages.

Yuxuan Du, Min-Hsiu Hsieh, Tongliang Liu et al.

Noise in quantum information processing is often viewed as a disruptive and difficult-to-avoid feature, especially in near-term quantum technologies. However, noise has often played beneficial roles, from enhancing weak signals in stochastic resonance to protecting the privacy of data in differential privacy. It is then natural to ask, can we harness the power of quantum noise that is beneficial to quantum computing? An important current direction for quantum computing is its application to machine learning, such as classification problems. One outstanding problem in machine learning for classification is its sensitivity to adversarial examples. These are small, undetectable perturbations from the original data where the perturbed data is completely misclassified in otherwise extremely accurate classifiers. They can also be considered as `worst-case' perturbations by unknown noise sources. We show that by taking advantage of depolarisation noise in quantum circuits for classification, a robustness bound against adversaries can be derived where the robustness improves with increasing noise. This robustness property is intimately connected with an important security concept called differential privacy which can be extended to quantum differential privacy. For the protection of quantum data, this is the first quantum protocol that can be used against the most general adversaries. Furthermore, we show how the robustness in the classical case can be sensitive to the details of the classification model, but in the quantum case the details of classification model are absent, thus also providing a potential quantum advantage for classical data that is independent of quantum speedups. This opens the opportunity to explore other ways in which quantum noise can be used in our favour, as well as identifying other ways quantum algorithms can be helpful that is independent of quantum speedups.

Yuxuan Du, Min-Hsiu Hsieh, Tongliang Liu et al.

A wide range of fundamental machine learning tasks that are addressed by the maximum a posteriori estimation can be reduced to a general minimum conical hull problem. The best-known solution to tackle general minimum conical hull problems is the divide-and-conquer anchoring learning scheme (DCA), whose runtime complexity is polynomial in size. However, big data is pushing these polynomial algorithms to their performance limits. In this paper, we propose a sublinear classical algorithm to tackle general minimum conical hull problems when the input has stored in a sample-based low-overhead data structure. The algorithm's runtime complexity is polynomial in the rank and polylogarithmic in size. The proposed algorithm achieves the exponential speedup over DCA and, therefore, provides advantages for high dimensional problems.

Yuxuan Du, Min-Hsiu Hsieh, Dacheng Tao

The exploration of quantum algorithms that possess quantum advantages is a central topic in quantum computation and quantum information processing. One potential candidate in this area is quantum generative adversarial learning (QuGAL), which conceptually has exponential advantages over classical adversarial networks. However, the corresponding learning algorithm remains obscured. In this paper, we propose the first quantum generative adversarial learning algorithm-- the quantum multiplicative matrix weight algorithm (QMMW)-- which enables the efficient processing of fundamental tasks. The computational complexity of QMMW is polynomially proportional to the number of training rounds and logarithmically proportional to the input size. The core concept of the proposed algorithm combines QuGAL with online learning. We exploit the implementation of QuGAL with parameterized quantum circuits, and numerical experiments for the task of entanglement test for pure state are provided to support our claims.

Yuxuan Du, Min-Hsiu Hsieh, Tongliang Liu et al.

Parameterized quantum circuits (PQCs) have been broadly used as a hybrid quantum-classical machine learning scheme to accomplish generative tasks. However, whether PQCs have better expressive power than classical generative neural networks, such as restricted or deep Boltzmann machines, remains an open issue. In this paper, we prove that PQCs with a simple structure already outperform any classical neural network for generative tasks, unless the polynomial hierarchy collapses. Our proof builds on known results from tensor networks and quantum circuits (in particular, instantaneous quantum polynomial circuits). In addition, PQCs equipped with ancillary qubits for post-selection have even stronger expressive power than those without post-selection. We employ them as an application for Bayesian learning, since it is possible to learn prior probabilities rather than assuming they are known. We expect that it will find many more applications in semi-supervised learning where prior distributions are normally assumed to be unknown. Lastly, we conduct several numerical experiments using the Rigetti Forest platform to demonstrate the performance of the proposed Bayesian quantum circuit.

Yuxuan Du, Min-Hsiu Hsieh, Tongliang Liu et al.

The hybrid quantum-classical learning scheme provides a prominent way to achieve quantum advantages on near-term quantum devices. A concrete example towards this goal is the quantum neural network (QNN), which has been developed to accomplish various supervised learning tasks such as classification and regression. However, there are two central issues that remain obscure when QNN is exploited to accomplish classification tasks. First, a quantum classifier that can well balance the computational cost such as the number of measurements and the learning performance is unexplored. Second, it is unclear whether quantum classifiers can be applied to solve certain problems that outperform their classical counterparts. Here we devise a Grover-search based quantum learning scheme (GBLS) to address the above two issues. Notably, most existing QNN-based quantum classifiers can be seamlessly embedded into the proposed scheme. The key insight behind our proposal is reformulating the classification tasks as the search problem. Numerical simulations exhibit that GBLS can achieve comparable performance with other quantum classifiers under various noise settings, while the required number of measurements is dramatically reduced. We further demonstrate a potential quantum advantage of GBLS over classical classifiers in the measure of query complexity. Our work provides guidance to develop advanced quantum classifiers on near-term quantum devices and opens up an avenue to explore potential quantum advantages in various classification tasks.