A key step in interpreting gas-phase ion mobility coupled with mass spectrometry (IM-MS) data for unknown structure prediction involves identifying the most favorable protonated structure. In the gas phase, the site of protonation is determined using proton affinity (PA) measurements. Currently, mass spectrometry and ab initio computation methods are widely used to evaluate PA; however, both methods are resource-intensive and time-consuming. Therefore, there is a critical need for efficient methods to estimate PA, enabling the rapid identification of the most favorable protonation site in complex organic molecules with multiple proton binding sites. In this work, we developed a fast and accurate method for PA prediction by using multiple descriptors in combination with machine learning (ML) models. Using a comprehensive set of 186 descriptors, our model demonstrated strong predictive performance, with an R2 of 0.96 and a MAE of 2.47kcal/mol, comparable to experimental uncertainty. Furthermore, we designed quantum circuits as feature encoders for a classical neural network. To evaluate the effectiveness of this hybrid quantum-classical model, we compared its performance with traditional ML models using a reduced feature set derived from the full set. The result showed that this hybrid model achieved consistent performance comparable to traditional ML models with the same reduced feature set on both a noiseless simulator and real quantum hardware, highlighting the potential of quantum machine learning for accurate and efficient PA predictions.
In this study, we consider a real-world application of QML techniques to study water quality in the U20A region in Durban, South Africa. Specifically, we applied the quantum support vector classifier (QSVC) and quantum neural network (QNN), and we showed that the QSVC is easier to implement and yields a higher accuracy. The QSVC models were applied for three kernels: Linear, polynomial, and radial basis function (RBF), and it was shown that the polynomial and RBF kernels had exactly the same performance. The QNN model was applied using different optimizers, learning rates, noise on the circuit components, and weight initializations were considered, but the QNN persistently ran into the dead neuron problem. Thus, the QNN was compared only by accraucy and loss, and it was shown that with the Adam optimizer, the model has the best performance, however, still less than the QSVC.
Generative quantum machine learning has gained significant attention for its ability to produce quantum states with desired distributions. Among various quantum generative models, quantum denoising diffusion probabilistic models (QuDDPMs) [Phys. Rev. Lett. 132, 100602 (2024)] provide a promising approach with stepwise learning that resolves the training issues. However, the requirement of high-fidelity scrambling unitaries in QuDDPM poses a challenge in near-term implementation. We propose the \textit{mixed-state quantum denoising diffusion probabilistic model} (MSQuDDPM) to eliminate the need for scrambling unitaries. Our approach focuses on adapting the quantum noise channels to the model architecture, which integrates depolarizing noise channels in the forward diffusion process and parameterized quantum circuits with projective measurements in the backward denoising steps. We also introduce several techniques to improve MSQuDDPM, including a cosine-exponent schedule of noise interpolation, the use of single-qubit random ancilla, and superfidelity-based cost functions to enhance the convergence. We evaluate MSQuDDPM on quantum ensemble generation tasks, demonstrating its successful performance.
With the growing interest in Quantum Machine Learning (QML) and the increasing availability of quantum computers through cloud providers, addressing the potential security risks associated with QML has become an urgent priority. One key concern in the QML domain is the threat of data poisoning attacks in the current quantum cloud setting. Adversarial access to training data could severely compromise the integrity and availability of QML models. Classical data poisoning techniques require significant knowledge and training to generate poisoned data, and lack noise resilience, making them ineffective for QML models in the Noisy Intermediate Scale Quantum (NISQ) era. In this work, we first propose a simple yet effective technique to measure intra-class encoder state similarity (ESS) by analyzing the outputs of encoding circuits. Leveraging this approach, we introduce a \underline{Qu}antum \underline{I}ndiscriminate \underline{D}ata Poisoning attack, QUID. Through extensive experiments conducted in both noiseless and noisy environments (e.g., IBM\_Brisbane's noise), across various architectures and datasets, QUID achieves up to $92\%$ accuracy degradation in model performance compared to baseline models and up to $75\%$ accuracy degradation compared to random label-flipping. We also tested QUID against state-of-the-art classical defenses, with accuracy degradation still exceeding $50\%$, demonstrating its effectiveness. This work represents the first attempt to reevaluate data poisoning attacks in the context of QML.
The integration of quantum computing into classical machine learning architectures has emerged as a promising approach to enhance model efficiency and computational capacity. In this work, we introduce the Quantum Kernel-Based Long Short-Term Memory (QK-LSTM) network, which utilizes quantum kernel functions within the classical LSTM framework to capture complex, non-linear patterns in sequential data. By embedding input data into a high-dimensional quantum feature space, the QK-LSTM model reduces the reliance on large parameter sets, achieving effective compression while maintaining accuracy in sequence modeling tasks. This quantum-enhanced architecture demonstrates efficient convergence, robust loss minimization, and model compactness, making it suitable for deployment in edge computing environments and resource-limited quantum devices (especially in the NISQ era). Benchmark comparisons reveal that QK-LSTM achieves performance on par with classical LSTM models, yet with fewer parameters, underscoring its potential to advance quantum machine learning applications in natural language processing and other domains requiring efficient temporal data processing.
Audio signals being high-dimensional and complex pose challenges for classical machine learning techniques in terms of computation and generalization on real-world data. This paper evaluates the use of hybrid quantum-classical convolutional neural networks (QC-CNN) that leverage quantum effects like superposition and entanglement for audio classification using mel-spectrograms obtained from audio data. Evaluated on both small-sized and large-sized datasets, the proposed QC-CNN model gave comparable training accuracy with classical CNN (Convolutional Neural Network) on the smaller dataset but outperformed classical CNN on test accuracy (95.04% vs 92.88%) for a larger birdsong dataset and reduced overfitting, thus highlighting the potential advantages of QC-CNNs for audio data. The QC-CNN exhibited higher cross-entropy loss in case of the small-sized dataset which was further significantly reduced when evaluated on the large-sized birdsong dataset. The work demonstrates the application of QC-CNN for audio classification.
Machine Learning algorithms are extensively used in an increasing number of systems, applications, technologies, and products, both in industry and in society as a whole. They enable computing devices to learn from previous experience and therefore improve their performance in a certain context or environment. In this way, many useful possibilities have been made accessible. However, dealing with an increasing amount of data poses difficulties for classical devices. Quantum systems may offer a way forward, possibly enabling to scale up machine learning calculations in certain contexts. On the other hand, quantum systems themselves are also hard to scale up, due to decoherence and the fragility of quantum superpositions. In the short and mid term, it has been evidenced that a quantum paradigm that combines evolution under large analog blocks with discrete quantum gates, may be fruitful to achieve new knowledge of classical and quantum systems with no need of having a fault-tolerant quantum computer. In this Perspective, we review some recent works that employ this digital-analog quantum paradigm to carry out efficient machine learning calculations with current quantum devices.
Quantum machine learning (QML) is a rapidly growing field that combines quantum computing principles with traditional machine learning. It seeks to revolutionize machine learning by harnessing the unique capabilities of quantum mechanics and employs machine learning techniques to advance quantum computing research. This paper introduces quantum computing for the machine learning paradigm, where variational quantum circuits (VQC) are used to develop QML architectures on noisy intermediate-scale quantum (NISQ) devices. We discuss machine learning for the quantum computing paradigm, showcasing our recent theoretical and empirical findings. In particular, we delve into future directions for studying QML, exploring the potential industrial impacts of QML research.
Quantum Machine Learning (QML) offers tremendous potential but is currently limited by the availability of qubits. We introduce an innovative approach that utilizes pre-trained neural networks to enhance Variational Quantum Circuits (VQC). This technique effectively separates approximation error from qubit count and removes the need for restrictive conditions, making QML more viable for real-world applications. Our method significantly improves parameter optimization for VQC while delivering notable gains in representation and generalization capabilities, as evidenced by rigorous theoretical analysis and extensive empirical testing on quantum dot classification tasks. Moreover, our results extend to applications such as human genome analysis, demonstrating the broad applicability of our approach. By addressing the constraints of current quantum hardware, our work paves the way for a new era of advanced QML applications, unlocking the full potential of quantum computing in fields such as machine learning, materials science, medicine, mimetics, and various interdisciplinary areas.
The incorporation of quantum ansatz with machine learning classification models demonstrates the ability to extract patterns from data for classification tasks. However, taking advantage of the enhanced computational power of quantum machine learning necessitates dealing with various constraints. In this paper, we focus on constraints like finding suitable datasets where quantum advantage is achievable and evaluating the relevance of features chosen by classical and quantum methods. Additionally, we compare quantum and classical approaches using benchmarks and estimate the computational complexity of quantum circuits to assess real-world usability. For our experimental validation, we selected the gene expression dataset, given the critical role of genetic variations in regulating physiological behavior and disease susceptibility. Through this study, we aim to contribute to the advancement of quantum machine learning methodologies, offering valuable insights into their potential for addressing complex classification challenges in various domains.
Understanding and improving generalization capabilities is crucial for both classical and quantum machine learning (QML). Recent studies have revealed shortcomings in current generalization theories, particularly those relying on uniform bounds, across both classical and quantum settings. In this work, we present a margin-based generalization bound for QML models, providing a more reliable framework for evaluating generalization. Our experimental studies on the quantum phase recognition (QPR) dataset demonstrate that margin-based metrics are strong predictors of generalization performance, outperforming traditional metrics like parameter count. By connecting this margin-based metric to quantum information theory, we demonstrate how to enhance the generalization performance of QML through a classical-quantum hybrid approach when applied to classical data.
By leveraging the principles of quantum mechanics, QML opens doors to novel approaches in machine learning and offers potential speedup. However, machine learning models are well-documented to be vulnerable to malicious manipulations, and this susceptibility extends to the models of QML. This situation necessitates a thorough understanding of QML's resilience against adversarial attacks, particularly in an era where quantum computing capabilities are expanding. In this regard, this paper examines model-independent bounds on adversarial performance for QML. To the best of our knowledge, we introduce the first computation of an approximate lower bound for adversarial error when evaluating model resilience against sophisticated quantum-based adversarial attacks. Experimental results are compared to the computed bound, demonstrating the potential of QML models to achieve high robustness. In the best case, the experimental error is only 10% above the estimated bound, offering evidence of the inherent robustness of quantum models. This work not only advances our theoretical understanding of quantum model resilience but also provides a precise reference bound for the future development of robust QML algorithms.
Modern quantum machine learning (QML) methods involve the variational optimization of parameterized quantum circuits on training datasets, followed by predictions on testing datasets. Most state-of-the-art QML algorithms currently lack practical advantages due to their limited learning capabilities, especially in few-shot learning tasks. In this work, we propose three new frameworks employing quantum diffusion model (QDM) as a solution for the few-shot learning: label-guided generation inference (LGGI); label-guided denoising inference (LGDI); and label-guided noise addition inference (LGNAI). Experimental results demonstrate that our proposed algorithms significantly outperform existing methods.
Deterministic quantum computation with one qubit (DQC1) is of significant theoretical and practical interest due to its computational advantages in certain problems, despite its subuniversality with limited quantum resources. In this work, we introduce parameterized DQC1 as a quantum machine learning model. We demonstrate that the gradient of the measurement outcome of a DQC1 circuit with respect to its gate parameters can be computed directly using the DQC1 protocol. This allows for gradient-based optimization of DQC1 circuits, positioning DQC1 as the sole quantum protocol for both training and inference. We then analyze the expressivity of the parameterized DQC1 circuits, characterizing the set of learnable functions, and show that DQC1-based machine learning (ML) is as powerful as quantum neural networks based on universal computation. Our findings highlight the potential of DQC1 as a practical and versatile platform for ML, capable of rivaling more complex quantum computing models while utilizing simpler quantum resources.
The rapid data surge from the high-luminosity Large Hadron Collider introduces critical computational challenges requiring novel approaches for efficient data processing in particle physics. Quantum machine learning, with its capability to leverage the extensive Hilbert space of quantum hardware, offers a promising solution. However, current quantum graph neural networks (GNNs) lack robustness to noise and are often constrained by fixed symmetry groups, limiting adaptability in complex particle interaction modeling. This paper demonstrates that replacing the Lorentz Group Equivariant Block modules in LorentzNet with a dressed quantum circuit significantly enhances performance despite using nearly 5.5 times fewer parameters. Additionally, quantum circuits effectively replace MLPs by inherently preserving symmetries, with Lorentz symmetry integration ensuring robust handling of relativistic invariance. Our Lorentz-Equivariant Quantum Graph Neural Network (Lorentz-EQGNN) achieved $74.00\%$ test accuracy and an AUC of $87.38\%$ on the Quark-Gluon jet tagging dataset, outperforming the classical and quantum GNNs with a reduced architecture using only 4 qubits. On the Electron-Photon dataset, Lorentz-EQGNN reached $67.00\%$ test accuracy and an AUC of $68.20\%$, demonstrating competitive results with just 800 training samples. Evaluation of our model on generic MNIST and FashionMNIST datasets confirmed Lorentz-EQGNN's efficiency, achieving $88.10\%$ and $74.80\%$ test accuracy, respectively. Ablation studies validated the impact of quantum components on performance, with notable improvements in background rejection rates over classical counterparts. These results highlight Lorentz-EQGNN's potential for immediate applications in noise-resilient jet tagging, event classification, and broader data-scarce HEP tasks.
The information plane (Tishby et al. arXiv:physics/0004057, Shwartz-Ziv et al. arXiv:1703.00810) has been proposed as an analytical tool for studying the learning dynamics of neural networks. It provides quantitative insight on how the model approaches the learned state by approximating a minimal sufficient statistics. In this paper we extend this tool to the domain of quantum learning models. In a second step, we study how the insight on how much the model compresses the input data (provided by the information plane) can be used to improve a learning algorithm. Specifically, we consider two ways to do so: via a multiplicative regularization of the loss function, or with a compression-gnostic scheduler of the learning rate (for algorithms based on gradient descent). Both ways turn out to be equivalent in our implementation. Finally, we benchmark the proposed learning algorithms on several classification and regression tasks using variational quantum circuits. The results demonstrate an improvement in test accuracy and convergence speed for both synthetic and real-world datasets. Additionally, with one example we analyzed the impact of the proposed modifications on the performances of neural networks in a classification task.
Achieving a provable exponential quantum speedup for an important machine learning task has been a central research goal since the seminal HHL quantum algorithm for solving linear systems and the subsequent quantum recommender systems algorithm by Kerenidis and Prakash. These algorithms were initially believed to be strong candidates for exponential speedups, but a lower bound ruling out similar classical improvements remained absent. In breakthrough work by Tang, it was demonstrated that this lack of progress in classical lower bounds was for good reasons. Concretely, she gave a classical counterpart of the quantum recommender systems algorithm, reducing the quantum advantage to a mere polynomial. Her approach is quite general and was named quantum-inspired classical algorithms. Since then, almost all the initially exponential quantum machine learning speedups have been reduced to polynomial via new quantum-inspired classical algorithms. From the current state-of-affairs, it is unclear whether we can hope for exponential quantum speedups for any natural machine learning task. In this work, we present the first such provable exponential separation between quantum and quantum-inspired classical algorithms for the basic problem of solving a linear system when the input matrix is well-conditioned and has sparse rows and columns.
The scarcity of labelled data is specifically an urgent challenge in the field of quantum machine learning (QML). Two transfer fusion frameworks are proposed in this paper to predict the labels of a target domain data by aligning its distribution to a different but related labelled source domain on quantum devices. The frameworks fuses the quantum data from two different, but related domains through a quantum information infusion channel. The predicting tasks in the target domain can be achieved with quantum advantages by post-processing quantum measurement results. One framework, the quantum basic linear algebra subroutines (QBLAS) based implementation, can theoretically achieve the procedure of transfer fusion with quadratic speedup on a universal quantum computer. In addition, the other framework, a hardware-scalable architecture, is implemented on the noisy intermediate-scale quantum (NISQ) devices through a variational hybrid quantum-classical procedure. Numerical experiments on the synthetic and handwritten digits datasets demonstrate that the variatioinal transfer fusion (TF) framework can reach state-of-the-art (SOTA) quantum DA method performance.
The field of quantum machine learning is a promising way to lead to a revolution in intelligent data processing methods. In this way, a hybrid learning method based on classic kernel methods is proposed. This proposal also requires the development of a quantum algorithm for the calculation of internal products between vectors of continuous values. In order for this to be possible, it was necessary to make adaptations to the classic kernel method, since it is necessary to consider the limitations imposed by the Hilbert space of the quantum processor. As a test case, we applied this new algorithm to learn to classify whether new points generated randomly, in a finite square located under a plane, were found inside or outside a circle located inside this square. It was found that the algorithm was able to correctly detect new points in 99% of the samples tested, with a small difference due to considering the radius slightly larger than the ideal. However, the kernel method was able to perform classifications correctly, as well as the internal product algorithm successfully performed the internal product calculations using quantum resources. Thus, the present work represents a contribution to the area, proposing a new model of machine learning accessible to both physicists and computer scientists.
The feasibility of variational quantum algorithms, the most popular correspondent of neural networks on noisy, near-term quantum hardware, is highly impacted by the circuit depth of the involved parametrized quantum circuits (PQCs). Higher depth increases expressivity, but also results in a detrimental accumulation of errors. Furthermore, the number of parameters involved in the PQC significantly influences the performance through the necessary number of measurements to evaluate gradients, which scales linearly with the number of parameters. Motivated by this, we look at deep equilibrium models (DEQs), which mimic an infinite-depth, weight-tied network using a fraction of the memory by employing a root solver to find the fixed points of the network. In this work, we present Quantum Deep Equilibrium Models (QDEQs): a training paradigm that learns parameters of a quantum machine learning model given by a PQC using DEQs. To our knowledge, no work has yet explored the application of DEQs to QML models. We apply QDEQs to find the parameters of a quantum circuit in two settings: the first involves classifying MNIST-4 digits with 4 qubits; the second extends it to 10 classes of MNIST, FashionMNIST and CIFAR. We find that QDEQ is not only competitive with comparable existing baseline models, but also achieves higher performance than a network with 5 times more layers. This demonstrates that the QDEQ paradigm can be used to develop significantly more shallow quantum circuits for a given task, something which is essential for the utility of near-term quantum computers. Our code is available at https://github.com/martaskrt/qdeq.