Junyu Liu

Han Zheng, Christopher Kang, Gokul Subramanian Ravi et al. · mit

We propose SnCQA, a set of hardware-efficient variational circuits of equivariant quantum convolutional circuits respective to permutation symmetries and spatial lattice symmetries with the number of qubits $n$. By exploiting permutation symmetries of the system, such as lattice Hamiltonians common to many quantum many-body and quantum chemistry problems, Our quantum neural networks are suitable for solving machine learning problems where permutation symmetries are present, which could lead to significant savings of computational costs. Aside from its theoretical novelty, we find our simulations perform well in practical instances of learning ground states in quantum computational chemistry, where we could achieve comparable performances to traditional methods with few tens of parameters. Compared to other traditional variational quantum circuits, such as the pure hardware-efficient ansatz (pHEA), we show that SnCQA is more scalable, accurate, and noise resilient (with $20\times$ better performance on $3 \times 4$ square lattice and $200\% - 1000\%$ resource savings in various lattice sizes and key criterions such as the number of layers, parameters, and times to converge in our cases), suggesting a potentially favorable experiment on near-time quantum devices.

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.

Junyu Liu, Minzhao Liu, Jin-Peng Liu et al.

Large machine learning models are revolutionary technologies of artificial intelligence whose bottlenecks include huge computational expenses, power, and time used both in the pre-training and fine-tuning process. In this work, we show that fault-tolerant quantum computing could possibly provide provably efficient resolutions for generic (stochastic) gradient descent algorithms, scaling as O(T^2 polylog(n)), where n is the size of the models and T is the number of iterations in the training, as long as the models are both sufficiently dissipative and sparse, with small learning rates. Based on earlier efficient quantum algorithms for dissipative differential equations, we find and prove that similar algorithms work for (stochastic) gradient descent, the primary algorithm for machine learning. In practice, we benchmark instances of large machine learning models from 7 million to 103 million parameters. We find that, in the context of sparse training, a quantum enhancement is possible at the early stage of learning after model pruning, motivating a sparse parameter download and re-upload scheme. Our work shows solidly that fault-tolerant quantum algorithms could potentially contribute to most state-of-the-art, large-scale machine-learning problems.

Hansheng Jiang, Zuo-Jun Max Shen, Junyu Liu

Quantum computing is expected to have transformative influences on many domains, but its practical deployments on industry problems are underexplored. We focus on applying quantum computing to operations management problems in industry, and in particular, supply chain management. Many problems in supply chain management involve large state and action spaces and pose computational challenges on classic computers. We develop a quantized policy iteration algorithm to solve an inventory control problem and demonstrative its effectiveness. We also discuss in-depth the hardware requirements and potential challenges on implementing this quantum algorithm in the near term. Our simulations and experiments are powered by \texttt{IBM Qiskit} and the \texttt{qBraid} system.

Yue Xun, Junyu Liu, Qian Niu et al.

We introduce JMed48k, a multi-profession Japanese healthcare licensing benchmark for evaluating vision-language models. Built from official PDF materials released by the Japanese Ministry of Health, Labour and Welfare, JMed48k contains 48,862 exam questions and 20,142 images from 11 national licensing examinations between 2005 and 2025, with visual content annotated under an 8-type taxonomy. From this corpus, we derive JMed48k-Eval, a recent five-year evaluation subset with 12,484 scored questions, including 9,905 text-only questions and 2,579 questions with images. We evaluate 21 proprietary, open-source, and medical-specific models, reporting text-only and with-image performance separately. Because these subsets contain different questions, we further introduce a paired image-removal audit that evaluates questions with images before and after removing visual content to explore four answer-transition states. The audit shows that proprietary and open source models gain substantially from images, whereas medical-specific systems show limited observable use of visual evidence, with many correct answers persisting after image removal. Even among proprietary models, the net image-removal effect varies sevenfold across professions, from +5.7 points on Physician questions to +39.8 points on Public Health Nurse questions. We release JMed48k to support reproducible, profession-stratified evaluation of vision-language models in medical licensing settings.

Junyu Liu, Frederik Wilde, Antonio Anna Mele et al.

Saddle points constitute a crucial challenge for first-order gradient descent algorithms. In notions of classical machine learning, they are avoided for example by means of stochastic gradient descent methods. In this work, we provide evidence that the saddle points problem can be naturally avoided in variational quantum algorithms by exploiting the presence of stochasticity. We prove convergence guarantees and present practical examples in numerical simulations and on quantum hardware. We argue that the natural stochasticity of variational algorithms can be beneficial for avoiding strict saddle points, i.e., those saddle points with at least one negative Hessian eigenvalue. This insight that some levels of shot noise could help is expected to add a new perspective to notions of near-term variational quantum algorithms.

Han Zheng, Zimu Li, Sergii Strelchuk et al.

We introduce a framework of the equivariant convolutional quantum algorithms which is tailored for a number of machine-learning tasks on physical systems with arbitrary SU$(d)$ symmetries. It allows us to enhance a natural model of quantum computation -- permutational quantum computing (PQC) -- and define a more powerful model: PQC+. While PQC was shown to be efficiently classically simulatable, we exhibit a problem which can be efficiently solved on PQC+ machine, whereas no classical polynomial time algorithm is known; thus providing evidence against PQC+ being classically simulatable. We further discuss practical quantum machine learning algorithms which can be carried out in the paradigm of PQC+.

Junyu Liu, Connor T. Hann, Liang Jiang

In this paper, we propose the Quantum Data Center (QDC), an architecture combining Quantum Random Access Memory (QRAM) and quantum networks. We give a precise definition of QDC, and discuss its possible realizations and extensions. We discuss applications of QDC in quantum computation, quantum communication, and quantum sensing, with a primary focus on QDC for $T$-gate resources, QDC for multi-party private quantum communication, and QDC for distributed sensing through data compression. We show that QDC will provide efficient, private, and fast services as a future version of data centers.

Junyu Liu, Zexi Lin, Liang Jiang

We define \emph{laziness} to describe a large suppression of variational parameter updates for neural networks, classical or quantum. In the quantum case, the suppression is exponential in the number of qubits for randomized variational quantum circuits. We discuss the difference between laziness and \emph{barren plateau} in quantum machine learning created by quantum physicists in \cite{mcclean2018barren} for the flatness of the loss function landscape during gradient descent. We address a novel theoretical understanding of those two phenomena in light of the theory of neural tangent kernels. For noiseless quantum circuits, without the measurement noise, the loss function landscape is complicated in the overparametrized regime with a large number of trainable variational angles. Instead, around a random starting point in optimization, there are large numbers of local minima that are good enough and could minimize the mean square loss function, where we still have quantum laziness, but we do not have barren plateaus. However, the complicated landscape is not visible within a limited number of iterations, and low precision in quantum control and quantum sensing. Moreover, we look at the effect of noises during optimization by assuming intuitive noise models, and show that variational quantum algorithms are noise-resilient in the overparametrization regime. Our work precisely reformulates the quantum barren plateau statement towards a precision statement and justifies the statement in certain noise models, injects new hope toward near-term variational quantum algorithms, and provides theoretical connections toward classical machine learning. Our paper provides conceptual perspectives about quantum barren plateaus, together with discussions about the gradient descent dynamics in \cite{together}.

Masanori Hanada, Junyu Liu, Enrico Rinaldi et al.

To simulate bosons on a qubit- or qudit-based quantum computer, one has to regularize the theory by truncating infinite-dimensional local Hilbert spaces to finite dimensions. In the search for practical quantum applications, it is important to know how big the truncation errors can be. In general, it is not easy to estimate errors unless we have a good quantum computer. In this paper, we show that traditional sampling methods on classical devices, specifically Markov Chain Monte Carlo, can address this issue for a rather generic class of bosonic systems with a reasonable amount of computational resources available today. As a demonstration, we apply this idea to the scalar field theory on a two-dimensional lattice, with a size that goes beyond what is achievable using exact diagonalization methods. This method can be used to estimate the resources needed for realistic quantum simulations of bosonic theories, and also, to check the validity of the results of the corresponding quantum simulations.

Minzhao Liu, Junyu Liu, Yuri Alexeev et al.

Random quantum circuits have been utilized in the contexts of quantum supremacy demonstrations, variational quantum algorithms for chemistry and machine learning, and blackhole information. The ability of random circuits to approximate any random unitaries has consequences on their complexity, expressibility, and trainability. To study this property of random circuits, we develop numerical protocols for estimating the frame potential, the distance between a given ensemble and the exact randomness. Our tensor-network-based algorithm has polynomial complexity for shallow circuits and is high-performing using CPU and GPU parallelism. We study 1. local and parallel random circuits to verify the linear growth in complexity as stated by the Brown-Susskind conjecture, and; 2. hardware-efficient ansätze to shed light on its expressibility and the barren plateau problem in the context of variational algorithms. Our work shows that large-scale tensor network simulations could provide important hints toward open problems in quantum information science.

Yunfei Wang, Yuri Alexeev, Liang Jiang et al.

Quantum devices should operate in adherence to quantum physics principles. Quantum random access memory (QRAM), a fundamental component of many essential quantum algorithms for tasks such as linear algebra, data search, and machine learning, is often proposed to offer $\mathcal{O}(\log N)$ circuit depth for $\mathcal{O}(N)$ data size, given $N$ qubits. However, this claim appears to breach the principle of relativity when dealing with a large number of qubits in quantum materials interacting locally. In our study we critically explore the intrinsic bounds of rapid quantum memories based on causality, employing the relativistic quantum field theory and Lieb-Robinson bounds in quantum many-body systems. In this paper, we consider a hardware-efficient QRAM design in hybrid quantum acoustic systems. Assuming clock cycle times of approximately $10^{-3}$ seconds and a lattice spacing of about 1 micrometer, we show that QRAM can accommodate up to $\mathcal{O}(10^7)$ logical qubits in 1 dimension, $\mathcal{O}(10^{15})$ to $\mathcal{O}(10^{20})$ in various 2D architectures, and $\mathcal{O}(10^{24})$ in 3 dimensions. We contend that this causality bound broadly applies to other quantum hardware systems. Our findings highlight the impact of fundamental quantum physics constraints on the long-term performance of quantum computing applications in data science and suggest potential quantum memory designs for performance enhancement.

Junyu Liu, Han Zheng, Masanori Hanada et al.

Climate change is becoming one of the greatest challenges to the sustainable development of modern society. Renewable energies with low density greatly complicate the online optimization and control processes, where modern advanced computational technologies, specifically quantum computing, have significant potential to help. In this paper, we discuss applications of quantum computing algorithms toward state-of-the-art smart grid problems. We suggest potential, exponential quantum speedup by the use of the Harrow-Hassidim-Lloyd (HHL) algorithms for sparse matrix inversions in power-flow problems. However, practical implementations of the algorithm are limited by the noise of quantum circuits, the hardness of realizations of quantum random access memories (QRAM), and the depth of the required quantum circuits. We benchmark the hardware and software requirements from the state-of-the-art power-flow algorithms, including QRAM requirements from hybrid phonon-transmon systems, and explicit gate counting used in HHL for explicit realizations. We also develop near-term algorithms of power flow by variational quantum circuits and implement real experiments for 6 qubits with a truncated version of power flows.

Zimu Li, Zihan Pengmei, Han Zheng et al.

Many learning tasks, including learning potential energy surfaces from ab initio calculations, involve global spatial symmetries and permutational symmetry between atoms or general particles. Equivariant graph neural networks are a standard approach to such problems, with one of the most successful methods employing tensor products between various tensors that transform under the spatial group. However, as the number of different tensors and the complexity of relationships between them increase, maintaining parsimony and equivariance becomes increasingly challenging. In this paper, we propose using fusion diagrams, a technique widely employed in simulating SU($2$)-symmetric quantum many-body problems, to design new equivariant components for equivariant neural networks. This results in a diagrammatic approach to constructing novel neural network architectures. When applied to particles within a given local neighborhood, the resulting components, which we term "fusion blocks," serve as universal approximators of any continuous equivariant function defined in the neighborhood. We incorporate a fusion block into pre-existing equivariant architectures (Cormorant and MACE), leading to improved performance with fewer parameters on a range of challenging chemical problems. Furthermore, we apply group-equivariant neural networks to study non-adiabatic molecular dynamics of stilbene cis-trans isomerization. Our approach, which combines tensor networks with equivariant neural networks, suggests a potentially fruitful direction for designing more expressive equivariant neural networks.

David Meltzer, Min Chen, Junyu Liu

Neural networks trained with gradient descent can undergo non-trivial phase transitions as a function of the learning rate. In \cite{lewkowycz2020large} it was discovered that wide neural nets can exhibit a catapult phase for super-critical learning rates, where the training loss grows exponentially quickly at early times before rapidly decreasing to a small value. During this phase the top eigenvalue of the neural tangent kernel (NTK) also undergoes significant evolution. In this work, we will prove that the catapult phase exists in a large class of models, including quadratic models and two-layer, homogenous neural nets. To do this, we show that for a certain range of learning rates the weight norm decreases whenever the loss becomes large. We also empirically study learning rates beyond this theoretically derived range and show that the activation map of ReLU nets trained with super-critical learning rates becomes increasingly sparse as we increase the learning rate.

Junyu Liu, Changchun Zhong, Matthew Otten et al.

Quantum machine learning is a rapidly evolving field of research that could facilitate important applications for quantum computing and also significantly impact data-driven sciences. In our work, based on various arguments from complexity theory and physics, we demonstrate that a single Kerr mode can provide some "quantum enhancements" when dealing with kernel-based methods. Using kernel properties, neural tangent kernel theory, first-order perturbation theory of the Kerr non-linearity, and non-perturbative numerical simulations, we show that quantum enhancements could happen in terms of convergence time and generalization error. Furthermore, we make explicit indications on how higher-dimensional input data could be considered. Finally, we propose an experimental protocol, that we call \emph{quantum Kerr learning}, based on circuit QED.

Zihan Pengmei, Junyu Liu, Yinan Shu

System specific neural force fields (NFFs) have gained popularity in computational chemistry. One of the most popular datasets as a bencharmk to develop NFFs models is the MD17 dataset and its subsequent extension. These datasets comprise geometries from the equilibrium region of the ground electronic state potential energy surface, sampled from direct adiabatic dynamics. However, many chemical reactions involve significant molecular geometrical deformations, for example, bond breaking. Therefore, MD17 is inadequate to represent a chemical reaction. To address this limitation in MD17, we introduce a new dataset, called Extended Excited-state Molecular Dynamics (xxMD) dataset. The xxMD dataset involves geometries sampled from direct non-adiabatic dynamics, and the energies are computed at both multireference wavefunction theory and density functional theory. We show that the xxMD dataset involves diverse geometries which represent chemical reactions. Assessment of NFF models on xxMD dataset reveals significantly higher predictive errors than those reported for MD17 and its variants. This work underscores the challenges faced in crafting a generalizable NFF model with extrapolation capability.

Yidong Zhou, Jintai Chen, Jinglei Cheng et al.

Drug discovery is lengthy and expensive, with traditional computer-aided design facing limits. This paper examines integrating quantum computing across the drug development cycle to accelerate and enhance workflows and rigorous decision-making. It highlights quantum approaches for molecular simulation, drug-target interaction prediction, and optimizing clinical trials. Leveraging quantum capabilities could accelerate timelines and costs for bringing therapies to market, improving efficiency and ultimately benefiting public health.

Bingzhi Zhang, Junyu Liu, Xiao-Chuan Wu et al.

Understanding the training dynamics of quantum neural networks is a fundamental task in quantum information science with wide impact in physics, chemistry and machine learning. In this work, we show that the late-time training dynamics of quantum neural networks with a quadratic loss function can be described by the generalized Lotka-Volterra equations, which lead to a transcritical bifurcation transition in the dynamics. When the targeted value of loss function crosses the minimum achievable value from above to below, the dynamics evolve from a frozen-kernel dynamics to a frozen-error dynamics, showing a duality between the quantum neural tangent kernel and the total error. In both regions, the convergence towards the fixed point is exponential, while at the critical point becomes polynomial. We provide a non-perturbative analytical theory to explain the transition via a restricted Haar ensemble at late time, when the output state approaches the steady state. Via mapping the Hessian to an effective Hamiltonian, we also identify a linearly vanishing gap at the transition point. Compared with the linear loss function, we show that a quadratic loss function within the frozen-error dynamics enables a speedup in the training convergence. The theory findings are verified experimentally on IBM quantum devices.

Qian Niu, Junyu Liu, Ziqian Bi et al.

This comprehensive review explores the intersection of Large Language Models (LLMs) and cognitive science, examining similarities and differences between LLMs and human cognitive processes. We analyze methods for evaluating LLMs cognitive abilities and discuss their potential as cognitive models. The review covers applications of LLMs in various cognitive fields, highlighting insights gained for cognitive science research. We assess cognitive biases and limitations of LLMs, along with proposed methods for improving their performance. The integration of LLMs with cognitive architectures is examined, revealing promising avenues for enhancing artificial intelligence (AI) capabilities. Key challenges and future research directions are identified, emphasizing the need for continued refinement of LLMs to better align with human cognition. This review provides a balanced perspective on the current state and future potential of LLMs in advancing our understanding of both artificial and human intelligence.

Junyu Liu, Hansheng Jiang, Zuo-Jun Max Shen

Energy cost is increasingly crucial in the modern computing industry with the wide deployment of large-scale machine learning models and language models. For the firms that provide computing services, low energy consumption is important both from the perspective of their own market growth and the government's regulations. In this paper, we study the energy benefits of quantum computing vis-a-vis classical computing. Deviating from the conventional notion of quantum advantage based solely on computational complexity, we redefine advantage in an energy efficiency context. Through a Cournot competition model constrained by energy usage, we demonstrate quantum computing firms can outperform classical counterparts in both profitability and energy efficiency at Nash equilibrium. Therefore quantum computing may represent a more sustainable pathway for the computing industry. Moreover, we discover that the energy benefits of quantum computing economies are contingent on large-scale computation. Based on real physical parameters, we further illustrate the scale of operation necessary for realizing this energy efficiency advantage.

Xin Jin, Nitish Kumar Chandra, Mohadeseh Azari et al.

We propose a quantum-resistant quantum teleportation (QRQT) framework protected by post-quantum cryptography (PQC) to secure the classical correction channel, which is vulnerable to quantum adversaries. By applying PQC to the classical control bits, QRQT eliminates the classical attack surface of quantum teleportation. Our analysis reveals that quantum memory is a hidden bottleneck linking physical and computational security: its finite coherence time simultaneously limits communication distance, constrains tolerable PQC overhead, and restricts the adversary attack window. Under realistic parameters (1 ms coherence, fiber-optic propagation), the maximum secure teleportation distance ranges from 191 km (FrodoKEM-1344) to 199 km (Kyber512). We show that the joint classical-quantum attack probability exhibits a non-monotonic, Bell-shaped profile due to the opposing time dependencies of classical cryptanalysis and quantum decoherence, establishing a bounded optimal attack window beyond which adversarial success decays exponentially. We further analyze how leakage of classical correction bits affects teleportation security under four stochastic leakage models: independent exponential, sequential, burst, and correlated leakage, also accounting for amplitude damping on the shared Bell pair. For each scenario, we derive closed-form expressions for the average Holevo quantity and teleportation fidelity as functions of time, providing measurement-independent upper bounds on extractable information and guiding the design of leakage-resilient quantum communication protocols.

Ming Li, Keyu Chen, Ziqian Bi et al.

The rise of Multimodal Large Language Models (MLLMs) has become a transformative force in the field of artificial intelligence, enabling machines to process and generate content across multiple modalities, such as text, images, audio, and video. These models represent a significant advancement over traditional unimodal systems, opening new frontiers in diverse applications ranging from autonomous agents to medical diagnostics. By integrating multiple modalities, MLLMs achieve a more holistic understanding of information, closely mimicking human perception. As the capabilities of MLLMs expand, the need for comprehensive and accurate performance evaluation has become increasingly critical. This survey aims to provide a systematic review of benchmark tests and evaluation methods for MLLMs, covering key topics such as foundational concepts, applications, evaluation methodologies, ethical concerns, security, efficiency, and domain-specific applications. Through the classification and analysis of existing literature, we summarize the main contributions and methodologies of various surveys, conduct a detailed comparative analysis, and examine their impact within the academic community. Additionally, we identify emerging trends and underexplored areas in MLLM research, proposing potential directions for future studies. This survey is intended to offer researchers and practitioners a comprehensive understanding of the current state of MLLM evaluation, thereby facilitating further progress in this rapidly evolving field.

Qian Niu, Keyu Chen, Ming Li et al.

Large Language Models (LLMs) have rapidly evolved from text-based systems to multimodal platforms, significantly impacting various sectors including healthcare. This comprehensive review explores the progression of LLMs to Multimodal Large Language Models (MLLMs) and their growing influence in medical practice. We examine the current landscape of MLLMs in healthcare, analyzing their applications across clinical decision support, medical imaging, patient engagement, and research. The review highlights the unique capabilities of MLLMs in integrating diverse data types, such as text, images, and audio, to provide more comprehensive insights into patient health. We also address the challenges facing MLLM implementation, including data limitations, technical hurdles, and ethical considerations. By identifying key research gaps, this paper aims to guide future investigations in areas such as dataset development, modality alignment methods, and the establishment of ethical guidelines. As MLLMs continue to shape the future of healthcare, understanding their potential and limitations is crucial for their responsible and effective integration into medical practice.

Kaining Zhang, Junyu Liu, Liu Liu et al.

Quantum machine learning, which involves running machine learning algorithms on quantum devices, may be one of the most significant flagship applications for these devices. Unlike its classical counterparts, the role of data in quantum machine learning has not been fully understood. In this work, we quantify the performances of quantum machine learning in the landscape of quantum data. Provided that the encoding of quantum data is sufficiently random, the performance, we find that the training efficiency and generalization capabilities in quantum machine learning will be exponentially suppressed with the increase in the number of qubits, which we call "the curse of random quantum data". Our findings apply to both the quantum kernel method and the large-width limit of quantum neural networks. Conversely, we highlight that through meticulous design of quantum datasets, it is possible to avoid these curses, thereby achieving efficient convergence and robust generalization. Our conclusions are corroborated by extensive numerical simulations.

Junyu Liu, Liang Jiang

A quantum version of data centers might be significant in the quantum era. In this paper, we introduce Quantum Data Center (QDC), a quantum version of existing classical data centers, with a specific emphasis on combining Quantum Random Access Memory (QRAM) and quantum networks. We argue that QDC will provide significant benefits to customers in terms of efficiency, security, and precision, and will be helpful for quantum computing, communication, and sensing. We investigate potential scientific and business opportunities along this novel research direction through hardware realization and possible specific applications. We show the possible impacts of QDCs in business and science, especially the machine learning and big data industries.

Weiche Hsieh, Ziqian Bi, Chuanqi Jiang et al.

Explainable Artificial Intelligence (XAI) addresses the growing need for transparency and interpretability in AI systems, enabling trust and accountability in decision-making processes. This book offers a comprehensive guide to XAI, bridging foundational concepts with advanced methodologies. It explores interpretability in traditional models such as Decision Trees, Linear Regression, and Support Vector Machines, alongside the challenges of explaining deep learning architectures like CNNs, RNNs, and Large Language Models (LLMs), including BERT, GPT, and T5. The book presents practical techniques such as SHAP, LIME, Grad-CAM, counterfactual explanations, and causal inference, supported by Python code examples for real-world applications. Case studies illustrate XAI's role in healthcare, finance, and policymaking, demonstrating its impact on fairness and decision support. The book also covers evaluation metrics for explanation quality, an overview of cutting-edge XAI tools and frameworks, and emerging research directions, such as interpretability in federated learning and ethical AI considerations. Designed for a broad audience, this resource equips readers with the theoretical insights and practical skills needed to master XAI. Hands-on examples and additional resources are available at the companion GitHub repository: https://github.com/Echoslayer/XAI_From_Classical_Models_to_LLMs.

Tianyang Wang, Ziqian Bi, Keyu Chen et al.

Object-Oriented Programming (OOP) has become a crucial paradigm for managing the growing complexity of modern software systems, particularly in fields like machine learning, deep learning, large language models (LLM), and data analytics. This work provides a comprehensive introduction to the integration of OOP techniques within these domains, with a focus on improving code modularity, maintainability, and scalability. We begin by outlining the evolution of computing and the rise of OOP, followed by an in-depth discussion of key OOP principles such as encapsulation, inheritance, polymorphism, and abstraction. The practical application of these principles is demonstrated using Python, a widely adopted language in AI and data science. Furthermore, we examine how design patterns and modular programming can be employed to enhance the structure and efficiency of machine learning systems. In subsequent sections, we apply these OOP concepts to real-world AI tasks, including the encapsulation of preprocessing workflows, machine learning model training, and evaluation. Detailed examples illustrate how OOP can be used to build reusable, scalable machine learning systems while maintaining code clarity and reducing redundancy.This work is intended to serve as a bridge for both beginners and experienced developers, equipping them with the necessary knowledge to apply OOP methodologies in AI-driven projects, ultimately fostering the development of more robust and maintainable systems.

Keyu Chen, Ziqian Bi, Qian Niu et al.

The application of TensorFlow pre-trained models in deep learning is explored, with an emphasis on practical guidance for tasks such as image classification and object detection. The study covers modern architectures, including ResNet, MobileNet, and EfficientNet, and demonstrates the effectiveness of transfer learning through real-world examples and experiments. A comparison of linear probing and model fine-tuning is presented, supplemented by visualizations using techniques like PCA, t-SNE, and UMAP, allowing for an intuitive understanding of the impact of these approaches. The work provides complete example code and step-by-step instructions, offering valuable insights for both beginners and advanced users. By integrating theoretical concepts with hands-on practice, the paper equips readers with the tools necessary to address deep learning challenges efficiently.

Pingzhi Li, Tianlong Chen, Junyu Liu

Federated learning (FL) has become one of the standard approaches for deploying machine learning models on edge devices, where private training data are distributed across clients, and a shared model is learned by aggregating locally computed updates from each client. While this paradigm enhances communication efficiency by only requiring updates at the end of each training epoch, the transmitted model updates remain vulnerable to malicious tampering, posing risks to the integrity of the global model. Although current digital signature algorithms can protect these communicated model updates, they fail to ensure quantum security in the era of large-scale quantum computing. Fortunately, various post-quantum cryptography algorithms have been developed to address this vulnerability, especially the three NIST-standardized algorithms - Dilithium, FALCON, and SPHINCS+. In this work, we empirically investigate the impact of these three NIST-standardized PQC algorithms for digital signatures within the FL procedure, covering a wide range of models, tasks, and FL settings. Our results indicate that Dilithium stands out as the most efficient PQC algorithm for digital signature in federated learning. Additionally, we offer an in-depth discussion of the implications of our findings and potential directions for future research.

Benji Peng, Xuanhe Pan, Yizhu Wen et al.

This book explores the role of Artificial Intelligence (AI), Machine Learning (ML), and Deep Learning (DL) in driving the progress of big data analytics and management. The book focuses on simplifying the complex mathematical concepts behind deep learning, offering intuitive visualizations and practical case studies to help readers understand how neural networks and technologies like Convolutional Neural Networks (CNNs) work. It introduces several classic models and technologies such as Transformers, GPT, ResNet, BERT, and YOLO, highlighting their applications in fields like natural language processing, image recognition, and autonomous driving. The book also emphasizes the importance of pre-trained models and how they can enhance model performance and accuracy, with instructions on how to apply these models in various real-world scenarios. Additionally, it provides an overview of key big data management technologies like SQL and NoSQL databases, as well as distributed computing frameworks such as Apache Hadoop and Spark, explaining their importance in managing and processing vast amounts of data. Ultimately, the book underscores the value of mastering deep learning and big data management skills as critical tools for the future workforce, making it an essential resource for both beginners and experienced professionals.

Yichao Zhang, Ningyuan Deng, Xinyuan Song et al.

After AlphaFold won the Nobel Prize, protein prediction with deep learning once again became a hot topic. We comprehensively explore advanced deep learning methods applied to protein structure prediction and design. It begins by examining recent innovations in prediction architectures, with detailed discussions on improvements such as diffusion based frameworks and novel pairwise attention modules. The text analyses key components including structure generation, evaluation metrics, multiple sequence alignment processing, and network architecture, thereby illustrating the current state of the art in computational protein modelling. Subsequent chapters focus on practical applications, presenting case studies that range from individual protein predictions to complex biomolecular interactions. Strategies for enhancing prediction accuracy and integrating deep learning techniques with experimental validation are thoroughly explored. The later sections review the industry landscape of protein design, highlighting the transformative role of artificial intelligence in biotechnology and discussing emerging market trends and future challenges. Supplementary appendices provide essential resources such as databases and open source tools, making this volume a valuable reference for researchers and students.

Wei Li, Min Sheng, Junyu Liu et al.

One key challenge in designing resilient large-scale wireless ad hoc networks is to understand how random node failures affect fundamental network performance. In this work, we show that both network capacity and delay scale as \scalebox{0.65}{$\textstyle Θ\left(\sqrt{\frac{n(1-q)}{\log n}}\right)$}, where $n$ is the total number of nodes and $q$ is the node failure probability. The network capacity degenerates to the classical result given by P. Gupta and P. R. Kumar when $q=0$. Based on these results, we find that even with the same number of non-faulty nodes, a network with $n$ nodes and node failure probability $q$ has lower network capacity than a failure-free network with $n(1-q)$ nodes. To compensate for the network capacity loss caused by random node failures, at least $ε(n,q) nq$ redundant nodes are required, where $ε(n,q)>1$. We further prove that the optimal trade-off between network capacity and delay remains $O(1)$ regardless of node failures, implying that high network capacity and low delay cannot be achieved simultaneously. These results demonstrate robustness against stochastic variations in wireless channels.

Lawrence K. Q. Yan, Qian Niu, Ming Li et al.

With the increasing application of large language models (LLMs) in the medical domain, evaluating these models' performance using benchmark datasets has become crucial. This paper presents a comprehensive survey of various benchmark datasets employed in medical LLM tasks. These datasets span multiple modalities including text, image, and multimodal benchmarks, focusing on different aspects of medical knowledge such as electronic health records (EHRs), doctor-patient dialogues, medical question-answering, and medical image captioning. The survey categorizes the datasets by modality, discussing their significance, data structure, and impact on the development of LLMs for clinical tasks such as diagnosis, report generation, and predictive decision support. Key benchmarks include MIMIC-III, MIMIC-IV, BioASQ, PubMedQA, and CheXpert, which have facilitated advancements in tasks like medical report generation, clinical summarization, and synthetic data generation. The paper summarizes the challenges and opportunities in leveraging these benchmarks for advancing multimodal medical intelligence, emphasizing the need for datasets with a greater degree of language diversity, structured omics data, and innovative approaches to synthesis. This work also provides a foundation for future research in the application of LLMs in medicine, contributing to the evolving field of medical artificial intelligence.

Tianyang Wang, Yunze Wang, Jun Zhou et al.

Uncertainty quantification (UQ) is a critical aspect of artificial intelligence (AI) systems, particularly in high-risk domains such as healthcare, autonomous systems, and financial technology, where decision-making processes must account for uncertainty. This review explores the evolution of uncertainty quantification techniques in AI, distinguishing between aleatoric and epistemic uncertainties, and discusses the mathematical foundations and methods used to quantify these uncertainties. We provide an overview of advanced techniques, including probabilistic methods, ensemble learning, sampling-based approaches, and generative models, while also highlighting hybrid approaches that integrate domain-specific knowledge. Furthermore, we examine the diverse applications of UQ across various fields, emphasizing its impact on decision-making, predictive accuracy, and system robustness. The review also addresses key challenges such as scalability, efficiency, and integration with explainable AI, and outlines future directions for research in this rapidly developing area. Through this comprehensive survey, we aim to provide a deeper understanding of UQ's role in enhancing the reliability, safety, and trustworthiness of AI systems.

Yakun Wang, Min Chen, Zeguan Wu et al.

Large language models (LLMs) are increasingly explored for NP-hard combinatorial optimization problems, but most existing methods emphasize feasible-instance solution generation and do not explicitly address infeasibility detection. We propose an infeasibility-aware framework that combines certifiable dataset construction, supervised fine-tuning, and LLM-assisted downstream search. For the minor-embedding problem, we introduce a new mathematical programming formulation together with provable zero-phase infeasibility screening, which enables scalable construction of training instances labeled either as feasible with structured certificates or as certifiably infeasible. Using training data generated through this exact optimization pipeline, we show that an 8B-parameter LLM can be fine-tuned to jointly perform solution generation and infeasibility detection. We further utilize LLM outputs as warm starts for downstream local search, providing a practical way to accelerate optimization even when the LLM outputs are imperfect. Experiments show that our fine-tuned model improves overall accuracy by up to 30\% over GPT-5.2; meanwhile LLM-guided warm starts provide up to $2\times$ speedup compared with starting from scratch in downstream local search.

Charles Zhang, Benji Peng, Xintian Sun et al.

Word embeddings and language models have transformed natural language processing (NLP) by facilitating the representation of linguistic elements in continuous vector spaces. This review visits foundational concepts such as the distributional hypothesis and contextual similarity, tracing the evolution from sparse representations like one-hot encoding to dense embeddings including Word2Vec, GloVe, and fastText. We examine both static and contextualized embeddings, underscoring advancements in models such as ELMo, BERT, and GPT and their adaptations for cross-lingual and personalized applications. The discussion extends to sentence and document embeddings, covering aggregation methods and generative topic models, along with the application of embeddings in multimodal domains, including vision, robotics, and cognitive science. Advanced topics such as model compression, interpretability, numerical encoding, and bias mitigation are analyzed, addressing both technical challenges and ethical implications. Additionally, we identify future research directions, emphasizing the need for scalable training techniques, enhanced interpretability, and robust grounding in non-textual modalities. By synthesizing current methodologies and emerging trends, this survey offers researchers and practitioners an in-depth resource to push the boundaries of embedding-based language models.

Pei Zeng, Debayan Bandyopadhyay, José A. Méndez Méndez et al.

Quantum resistance is vital for emerging cryptographic systems as quantum technologies continue to advance towards large-scale, fault-tolerant quantum computers. Resistance may be offered by quantum key distribution (QKD), which provides information-theoretic security using quantum states of photons, but may be limited by transmission loss at long distances. An alternative approach uses classical means and is conjectured to be resistant to quantum attacks, so-called post-quantum cryptography (PQC), but it is yet to be rigorously proven, and its current implementations are computationally expensive. To overcome the security and performance challenges present in each, here we develop hybrid protocols by which QKD and PQC inter-operate within a joint quantum-classical network. In particular, we consider different hybrid designs that may offer enhanced speed and/or security over the individual performance of either approach. Furthermore, we present a method for analyzing the security of hybrid protocols in key distribution networks. Our hybrid approach paves the way for joint quantum-classical communication networks, which leverage the advantages of both QKD and PQC and can be tailored to the requirements of various practical networks.

Yue Tu, Mark Dubynskyi, Mohammadhossein Mohammadisiahroudi et al.

Quantum computing, a prominent non-Von Neumann paradigm beyond Moore's law, can offer superpolynomial speedups for certain problems. Yet its advantages in efficiency for tasks like machine learning remain under investigation, and quantum noise complicates resource estimations and classical comparisons. We provide a detailed estimation of space, time, and energy resources for fault-tolerant superconducting devices running the Harrow-Hassidim-Lloyd (HHL) algorithm, a quantum linear system solver relevant to linear algebra and machine learning. Excluding memory and data transfer, possible quantum advantages over the classical conjugate gradient method could emerge at $N \approx 2^{33} \sim 2^{48}$ or even lower, requiring ${O}(10^5)$ physical qubits, ${O}(10^{12}\sim10^{13})$ Joules, and ${O}(10^6)$ seconds under surface code fault-tolerance with three types of magic state distillation (15-1, 116-12, 225-1). Key parameters include condition number, sparsity, and precision $κ, s\approx{O}(10\sim100)$, $ε\sim0.01$, and physical error $10^{-5}$. Our resource estimator adjusts $N, κ, s, ε$, providing a map of quantum-classical boundaries and revealing where a practical quantum advantage may arise. Our work quantitatively determine how advanced a fault-tolerant quantum computer should be to achieve possible, significant benefits on problems related to real-world.

Yunfei Wang, Ruoxi Jiang, Yingda Fan et al.

A diffusion probabilistic model (DPM) is a generative model renowned for its ability to produce high-quality outputs in tasks such as image and audio generation. However, training DPMs on large, high-dimensional datasets such as high-resolution images or audio incurs significant computational, energy, and hardware costs. In this work, we introduce efficient quantum algorithms for implementing DPMs through various quantum ODE solvers. These algorithms highlight the potential of quantum Carleman linearization for diverse mathematical structures, leveraging state-of-the-art quantum linear system solvers (QLSS) or linear combination of Hamiltonian simulations (LCHS). Specifically, we focus on two approaches: DPM-solver-$k$ which employs exact $k$-th order derivatives to compute a polynomial approximation of $ε_θ(x_λ,λ)$; and UniPC which uses finite difference of $ε_θ(x_λ,λ)$ at different points $(x_{s_m}, λ_{s_m})$ to approximate higher-order derivatives. As such, this work represents one of the most direct and pragmatic applications of quantum algorithms to large-scale machine learning models, presumably taking substantial steps towards demonstrating the practical utility of quantum computing.

Haoran Wang, Pingzhi Li, Min Chen et al.

Quantum computing is an exciting non-Von Neumann paradigm, offering provable speedups over classical computing for specific problems. However, the practical limits of classical simulatability for quantum circuits remain unclear, especially with current noisy quantum devices. In this work, we explore the potential of leveraging Large Language Models (LLMs) to simulate the output of a quantum Turing machine using Grover's quantum circuits, known to provide quadratic speedups over classical counterparts. To this end, we developed GroverGPT, a specialized model based on LLaMA's 8-billion-parameter architecture, trained on over 15 trillion tokens. Unlike brute-force state-vector simulations, which demand substantial computational resources, GroverGPT employs pattern recognition to approximate quantum search algorithms without explicitly representing quantum states. Analyzing 97K quantum search instances, GroverGPT consistently outperformed OpenAI's GPT-4o (45\% accuracy), achieving nearly 100\% accuracy on 6- and 10-qubit datasets when trained on 4-qubit or larger datasets. It also demonstrated strong generalization, surpassing 95\% accuracy for systems with over 20 qubits when trained on 3- to 6-qubit data. Analysis indicates GroverGPT captures quantum features of Grover's search rather than classical patterns, supported by novel prompting strategies to enhance performance. Although accuracy declines with increasing system size, these findings offer insights into the practical boundaries of classical simulatability. This work suggests task-specific LLMs can surpass general-purpose models like GPT-4o in quantum algorithm learning and serve as powerful tools for advancing quantum research.

Weiche Hsieh, Ziqian Bi, Junyu Liu et al.

Digital Signal Processing (DSP) and Digital Image Processing (DIP) with Machine Learning (ML) and Deep Learning (DL) are popular research areas in Computer Vision and related fields. We highlight transformative applications in image enhancement, filtering techniques, and pattern recognition. By integrating frameworks like the Discrete Fourier Transform (DFT), Z-Transform, and Fourier Transform methods, we enable robust data manipulation and feature extraction essential for AI-driven tasks. Using Python, we implement algorithms that optimize real-time data processing, forming a foundation for scalable, high-performance solutions in computer vision. This work illustrates the potential of ML and DL to advance DSP and DIP methodologies, contributing to artificial intelligence, automated feature extraction, and applications across diverse domains.

Jintao Ren, Ziqian Bi, Qian Niu et al.

An in-depth exploration of object detection and semantic segmentation is provided, combining theoretical foundations with practical applications. State-of-the-art advancements in machine learning and deep learning are reviewed, focusing on convolutional neural networks (CNNs), YOLO architectures, and transformer-based approaches such as DETR. The integration of artificial intelligence (AI) techniques and large language models for enhancing object detection in complex environments is examined. Additionally, a comprehensive analysis of big data processing is presented, with emphasis on model optimization and performance evaluation metrics. By bridging the gap between traditional methods and modern deep learning frameworks, valuable insights are offered for researchers, data scientists, and engineers aiming to apply AI-driven methodologies to large-scale object detection tasks.

Chenxi Zhao, Min Sheng, Junyu Liu et al.

The limited energy and computing resources of unmanned aerial vehicles (UAVs) hinder the application of aerial artificial intelligence. The utilization of split inference in UAVs garners significant attention due to its effectiveness in mitigating computing and energy requirements. However, achieving energy-efficient split inference in UAVs remains complex considering of various crucial parameters such as energy level and delay constraints, especially involving multiple tasks. In this paper, we present a two-timescale approach for energy minimization in split inference, where discrete and continuous variables are segregated into two timescales to reduce the size of action space and computational complexity. This segregation enables the utilization of tiny reinforcement learning (TRL) for selecting discrete transmission modes for sequential tasks. Moreover, optimization programming (OP) is embedded between TRL's output and reward function to optimize the continuous transmit power. Specifically, we replace the optimization of transmit power with that of transmission time to decrease the computational complexity of OP since we reveal that energy consumption monotonically decreases with increasing transmission time. The replacement significantly reduces the feasible region and enables a fast solution according to the closed-form expression for optimal transmit power. Simulation results show that the proposed algorithm can achieve a higher probability of successful task completion with lower energy consumption.

Jinglei Cheng, Ruilin Zhou, Yuhang Gan et al.

We present a quantum-inspired algorithm that utilizes Quantum Hamiltonian Descent (QHD) for efficient community detection. Our approach reformulates the community detection task as a Quadratic Unconstrained Binary Optimization (QUBO) problem, and QHD is deployed to identify optimal community structures. We implement a multi-level algorithm that iteratively refines community assignments by alternating between QUBO problem setup and QHD-based optimization. Benchmarking shows our method achieves up to 5.49\% better modularity scores while requiring less computational time compared to classical optimization approaches. This work demonstrates the potential of hybrid quantum-inspired solutions for advancing community detection in large-scale graph data.

Xintian Sun, Benji Peng, Charles Zhang et al.

Remote sensing has evolved from simple image acquisition to complex systems capable of integrating and processing visual and textual data. This review examines the development and application of multi-modal language models (MLLMs) in remote sensing, focusing on their ability to interpret and describe satellite imagery using natural language. We cover the technical underpinnings of MLLMs, including dual-encoder architectures, Transformer models, self-supervised and contrastive learning, and cross-modal integration. The unique challenges of remote sensing data--varying spatial resolutions, spectral richness, and temporal changes--are analyzed for their impact on MLLM performance. Key applications such as scene description, object detection, change detection, text-to-image retrieval, image-to-text generation, and visual question answering are discussed to demonstrate their relevance in environmental monitoring, urban planning, and disaster response. We review significant datasets and resources supporting the training and evaluation of these models. Challenges related to computational demands, scalability, data quality, and domain adaptation are highlighted. We conclude by proposing future research directions and technological advancements to further enhance MLLM utility in remote sensing.

Pingzhi Li, Junyu Liu, Hanrui Wang et al.

Optimization techniques in deep learning are predominantly led by first-order gradient methodologies, such as SGD. However, neural network training can greatly benefit from the rapid convergence characteristics of second-order optimization. Newton's GD stands out in this category, by rescaling the gradient using the inverse Hessian. Nevertheless, one of its major bottlenecks is matrix inversion, which is notably time-consuming in $O(N^3)$ time with weak scalability. Matrix inversion can be translated into solving a series of linear equations. Given that quantum linear solver algorithms (QLSAs), leveraging the principles of quantum superposition and entanglement, can operate within a $\text{polylog}(N)$ time frame, they present a promising approach with exponential acceleration. Specifically, one of the most recent QLSAs demonstrates a complexity scaling of $O(d\cdotκ\log(N\cdotκ/ε))$, depending on: {size~$N$, condition number~$κ$, error tolerance~$ε$, quantum oracle sparsity~$d$} of the matrix. However, this also implies that their potential exponential advantage may be hindered by certain properties (i.e. $κ$ and $d$). We propose Q-Newton, a hybrid quantum-classical scheduler for accelerating neural network training with Newton's GD. Q-Newton utilizes a streamlined scheduling module that coordinates between quantum and classical linear solvers, by estimating & reducing $κ$ and constructing $d$ for the quantum solver. Our evaluation showcases the potential for Q-Newton to significantly reduce the total training time compared to commonly used optimizers like SGD. We hypothesize a future scenario where the gate time of quantum machines is reduced, possibly realized by attoseconds physics. Our evaluation establishes an ambitious and promising target for the evolution of quantum computing.

Junyu Liu, R. Kenny Jones, Daniel Ritchie

We present PartComposer: a framework for part-level concept learning from single-image examples that enables text-to-image diffusion models to compose novel objects from meaningful components. Existing methods either struggle with effectively learning fine-grained concepts or require a large dataset as input. We propose a dynamic data synthesis pipeline generating diverse part compositions to address one-shot data scarcity. Most importantly, we propose to maximize the mutual information between denoised latents and structured concept codes via a concept predictor, enabling direct regulation on concept disentanglement and re-composition supervision. Our method achieves strong disentanglement and controllable composition, outperforming subject and part-level baselines when mixing concepts from the same, or different, object categories.

Yuqing Li, Jinglei Cheng, Xulong Tang et al.

Quantum machine learning is considered one of the flagship applications of quantum computers, where variational quantum circuits could be the leading paradigm both in the near-term quantum devices and the early fault-tolerant quantum computers. However, it is not clear how to identify the regime of quantum advantages from these circuits, and there is no explicit theory to guide the practical design of variational ansatze to achieve better performance. We address these challenges with the stabilizer bootstrap, a method that uses stabilizer-based techniques to optimize quantum neural networks before their quantum execution, together with theoretical proofs and high-performance computing with 10000 qubits or random datasets up to 1000 data. We find that, in a general setup of variational ansatze, the possibility of improvements from the stabilizer bootstrap depends on the structure of the observables and the size of the datasets. The results reveal that configurations exhibit two distinct behaviors: some maintain a constant probability of circuit improvement, while others show an exponential decay in improvement probability as qubit numbers increase. These patterns are termed strong stabilizer enhancement and weak stabilizer enhancement, respectively, with most situations falling in between. Our work seamlessly bridges techniques from fault-tolerant quantum computing with applications of variational quantum algorithms. Not only does it offer practical insights for designing variational circuits tailored to large-scale machine learning challenges, but it also maps out a clear trajectory for defining the boundaries of feasible and practical quantum advantages.

Tianyang Wang, Ziqian Bi, Yichao Zhang et al.

Deep learning has transformed AI applications but faces critical security challenges, including adversarial attacks, data poisoning, model theft, and privacy leakage. This survey examines these vulnerabilities, detailing their mechanisms and impact on model integrity and confidentiality. Practical implementations, including adversarial examples, label flipping, and backdoor attacks, are explored alongside defenses such as adversarial training, differential privacy, and federated learning, highlighting their strengths and limitations. Advanced methods like contrastive and self-supervised learning are presented for enhancing robustness. The survey concludes with future directions, emphasizing automated defenses, zero-trust architectures, and the security challenges of large AI models. A balanced approach to performance and security is essential for developing reliable deep learning systems.