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This paper introduces a novel architecture for Quantum Graph Neural Networks, which is significantly different from previous approaches found in the literature. The proposed approach produces similar outcomes with respect to previous models but with fewer parameters, resulting in an extremely interpretable architecture rooted in the underlying physics of the problem. The architectural novelties arise from three pivotal aspects. Firstly, we employ an embedding updating method that is analogous to classical Graph Neural Networks, therefore bridging the classical-quantum gap. Secondly, each layer is devoted to capturing interactions of distinct orders, aligning with the physical properties of the system. Lastly, we harness SWAP gates to emulate the problem's inherent symmetry, a novel strategy not found currently in the literature. The obtained results in the considered experiments are encouraging to lay the foundation for continued research in this field., Comment: 20 pages, 10 figures, 3 tables

Quantum phase transitions offer profound insights into fundamental quantum phenomena and enhance our understanding of complex materials and systems. However, identifying quantum phase transitions in the absence of conventional order parameters poses a significant challenge. To address this, we utilize reduced fidelity susceptibility (RFS) vector field to construct phase diagrams of various quantum systems and then demonstrate its efficacy in reproducing the phase diagrams of established models with known order parameter. To this end, we propose a new method for discovering the necessary order parameters for a given quantum model and illustrate its capability by identifying a suitable order parameter for the Axial Next Nearest Neighbour Interaction (ANNNI) Model. Our analysis, which includes decomposing the observable into its eigen-projectors alongside the finite-size scaling, confirms that our method successfully can determine order parameters and thus its capable of characterizing quantum phase transitions.

Quantum generative modeling is among the promising candidates for achieving a practical advantage in data analysis. Nevertheless, one key challenge is to generate large-size images comparable to those generated by their classical counterparts. In this work, we take an initial step in this direction and introduce the Latent Style-based Quantum GAN (LaSt-QGAN), which employs a hybrid classical-quantum approach in training Generative Adversarial Networks (GANs) for arbitrary complex data generation. This novel approach relies on powerful classical auto-encoders to map a high-dimensional original image dataset into a latent representation. The hybrid classical-quantum GAN operates in this latent space to generate an arbitrary number of fake features, which are then passed back to the auto-encoder to reconstruct the original data. Our LaSt-QGAN can be successfully trained on realistic computer vision datasets beyond the standard MNIST, namely Fashion MNIST (fashion products) and SAT4 (Earth Observation images) with 10 qubits, resulting in a comparable performance (and even better in some metrics) with the classical GANs. Moreover, we analyze the barren plateau phenomena within this context of the continuous quantum generative model using a polynomial depth circuit and propose a method to mitigate the detrimental effect during the training of deep-depth networks. Through empirical experiments and theoretical analysis, we demonstrate the potential of LaSt-QGAN for the practical usage in the context of image generation and open the possibility of applying it to a larger dataset in the future., Comment: 28 pages, 22 figures

Databases are an essential component of modern computing infrastructures and allow efficient access to data stored persistently. Their structure depends on the type and relationships of the stored data elements and on the access pattern. Extending the concept of databases to the quantum domain is expected to increase both the storage efficiency and the access parallelism through quantum superposition. In addition, quantum databases may be seen as the result of a prior state preparation ready to be used by quantum algorithms when needed. On the other hand, limiting factors exist and include entanglement creation, the impossibility of perfect copying due to the no-cloning theorem, and the impossibility of coherently erasing a quantum state. In this work, we introduce quantum databases within the broader context of data structures using classical and quantum data and indexing. In particular, we are interested in quantum databases practical implementation and usability, focusing on the definition of the basic operations needed to create and manipulate data stored in a superposition state. Specifically, we address the case of quantum indexing in combination with classical data. For this scenario, we define the operations for database preparation, extension, removal of indices, writing, and read-out of data, as well as index permutation. We present their algorithmic implementation and highlight their advantages and limitations. Finally, we introduce steps toward defining the same operations in the more general context of quantum indexing and quantum data., Comment: 26 pages, 4 figures

Parameterized quantum circuits have been extensively used as the basis for machine learning models in regression, classification, and generative tasks. For supervised learning, their expressivity has been thoroughly investigated and several universality properties have been proven. However, in the case of quantum generative modelling, much less is known, especially when the task is to model distributions over continuous variables. In this work, we elucidate expectation value sampling-based models. Such models output the expectation values of a set of fixed observables from a quantum circuit into which classical random data has been uploaded. We prove the universality of such variational quantum algorithms for the generation of multivariate distributions. We explore various architectures which allow universality and prove tight bounds connecting the minimal required qubit number, and the minimal required number of measurements needed. Our results may help guide the design of future quantum circuits in generative modelling tasks.

Quantum machine learning provides a fundamentally novel and promising approach to analyzing data. However, many data sets are too complex for currently available quantum computers. Consequently, quantum machine learning applications conventionally resort to dimensionality reduction algorithms, e.g., auto-encoders, before passing data through the quantum models. We show that using a classical auto-encoder as an independent preprocessing step can significantly decrease the classification performance of a quantum machine learning algorithm. To ameliorate this issue, we design an architecture that unifies the preprocessing and quantum classification algorithms into a single trainable model: the guided quantum compression model. The utility of this model is demonstrated by using it to identify the Higgs boson in proton-proton collisions at the LHC, where the conventional approach proves ineffective. Conversely, the guided quantum compression model excels at solving this classification problem, achieving a good accuracy. Additionally, the model developed herein shows better performance compared to the classical benchmark when using only low-level kinematic features., Comment: 9 pages, 3 figures

Geometric quantum machine learning based on equivariant quantum neural networks (EQNN) recently appeared as a promising direction in quantum machine learning. Despite the encouraging progress, the studies are still limited to theory, and the role of hardware noise in EQNN training has never been explored. This work studies the behavior of EQNN models in the presence of noise. We show that certain EQNN models can preserve equivariance under Pauli channels, while this is not possible under the amplitude damping channel. We claim that the symmetry breaking grows linearly in the number of layers and noise strength. We support our claims with numerical data from simulations as well as hardware up to 64 qubits. Furthermore, we provide strategies to enhance the symmetry protection of EQNN models in the presence of noise., Comment: 12 pages, 10 figures. supplementary material 7 pages, 6 figures

This Letter investigates in detail the performance and advantages of a new quantum Monte Carlo integrator, dubbed Quantum Fourier Iterative Amplitude Estimation (QFIAE), to numerically evaluate for the first time loop Feynman integrals in a near-term quantum computer and a quantum simulator. In order to achieve a quadratic speedup, QFIAE introduces a Quantum Neural Network (QNN) that efficiently decomposes the multidimensional integrand into its Fourier series. For a one-loop tadpole Feynman diagram, we have successfully implemented the quantum algorithm on a real quantum computer and obtained a reasonable agreement with the analytical values. Oneloop Feynman diagrams with more external legs have been analyzed in a quantum simulator. These results thoroughly illustrate how our quantum algorithm effectively estimates loop Feynman integrals and the method employed could also find applications in other fields such as finance, artificial intelligence, or other physical sciences., Comment: 9 pages (7+2), 7 figures, 3 tables

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their simulation, analysis, and data resources. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. In this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions., Comment: 60 pages, 14 figures; comments welcome

State preparation plays a pivotal role in numerous quantum algorithms, including quantum phase estimation. This paper extends and benchmarks counterdiabatic driving protocols across three one-dimensional spin systems characterized by phase transitions: the axial next-nearest neighbor Ising (ANNNI), XXZ, and Haldane-Shastry (HS) models. We perform quantum optimal control protocols by optimizing the energy cost function, which can always be evaluated as opposed to the fidelity one requiring the exact state. Moreover, we incorporate Bayesian optimization within a code package for computing various adiabatic gauge potentials. This protocol consistently surpasses standard annealing schedules, often achieving performance improvements of several orders of magnitude. Notably, the ANNNI model stands out as a notable example, where fidelities exceeding 0.5 are attainable in most cases. Furthermore, the optimized paths exhibits promising generalization capabilities to higher-dimensional systems, allowing for the extension of parameters from smaller models. This opens up possibilities for applying the protocol to higher-dimensional systems. However, our investigations reveal limitations in the case of the XXZ and HS models, particularly when transitioning away from the ferromagnetic phase. This suggests that finding optimal diabatic gauge potentials for specific systems remains an important research direction.

Quantum Neural Networks (QNNs) are suggested as one of the quantum algorithms which can be efficiently simulated with a low depth on near-term quantum hardware in the presence of noises. However, their performance highly relies on choosing the most suitable architecture of Variational Quantum Algorithms (VQAs), and the problem-agnostic models often suffer issues regarding trainability and generalization power. As a solution, the most recent works explore Geometric Quantum Machine Learning (GQML) using QNNs equivariant with respect to the underlying symmetry of the dataset. GQML adds an inductive bias to the model by incorporating the prior knowledge on the given dataset and leads to enhancing the optimization performance while constraining the search space. This work proposes equivariant Quantum Convolutional Neural Networks (EquivQCNNs) for image classification under planar $p4m$ symmetry, including reflectional and $90^\circ$ rotational symmetry. We present the results tested in different use cases, such as phase detection of the 2D Ising model and classification of the extended MNIST dataset, and compare them with those obtained with the non-equivariant model, proving that the equivariance fosters better generalization of the model., Comment: 7 pages, 6 figures, To be published as part of the IEEE Quantum Week 2023 Proceedings

The Quantum Angle Generator (QAG) is a new full Quantum Machine Learning model designed to generate accurate images on current Noise Intermediate Scale (NISQ) Quantum devices. Variational quantum circuits form the core of the QAG model, and various circuit architectures are evaluated. In combination with the so-called MERA-upsampling architecture, the QAG model achieves excellent results, which are analyzed and evaluated in detail. To our knowledge, this is the first time that a quantum model has achieved such accurate results. To explore the robustness of the model to noise, an extensive quantum noise study is performed. In this paper, it is demonstrated that the model trained on a physical quantum device learns the noise characteristics of the hardware and generates outstanding results. It is verified that even a quantum hardware machine calibration change during training of up to 8% can be well tolerated. For demonstration, the model is employed in indispensable simulations in high energy physics required to measure particle energies and, ultimately, to discover unknown particles at the Large Hadron Collider at CERN.

Quantum computers offer an intriguing path for a paradigmatic change of computing in the natural sciences and beyond, with the potential for achieving a so-called quantum advantage, namely a significant (in some cases exponential) speed-up of numerical simulations. The rapid development of hardware devices with various realizations of qubits enables the execution of small scale but representative applications on quantum computers. In particular, the high-energy physics community plays a pivotal role in accessing the power of quantum computing, since the field is a driving source for challenging computational problems. This concerns, on the theoretical side, the exploration of models which are very hard or even impossible to address with classical techniques and, on the experimental side, the enormous data challenge of newly emerging experiments, such as the upgrade of the Large Hadron Collider. In this roadmap paper, led by CERN, DESY and IBM, we provide the status of high-energy physics quantum computations and give examples for theoretical and experimental target benchmark applications, which can be addressed in the near future. Having the IBM 100 x 100 challenge in mind, where possible, we also provide resource estimates for the examples given using error mitigated quantum computing.

Entanglement forging based variational algorithms leverage the bi-partition of quantum systems for addressing ground state problems. The primary limitation of these approaches lies in the exponential summation required over the numerous potential basis states, or bitstrings, when performing the Schmidt decomposition of the whole system. To overcome this challenge, we propose a new method for entanglement forging employing generative neural networks to identify the most pertinent bitstrings, eliminating the need for the exponential sum. Through empirical demonstrations on systems of increasing complexity, we show that the proposed algorithm achieves comparable or superior performance compared to the existing standard implementation of entanglement forging. Moreover, by controlling the amount of required resources, this scheme can be applied to larger, as well as non permutation invariant systems, where the latter constraint is associated with the Heisenberg forging procedure. We substantiate our findings through numerical simulations conducted on spins models exhibiting one-dimensional ring, two-dimensional triangular lattice topologies, and nuclear shell model configurations., Comment: 12 pages, 9 figures, 5 pages supplemental material

The physics potential of massive liquid argon TPCs in the low-energy regime is still to be fully reaped because few-hits events encode information that can hardly be exploited by conventional classification algorithms. Machine learning (ML) techniques give their best in these types of classification problems. In this paper, we evaluate their performance against conventional (deterministic) algorithms. We demonstrate that both Convolutional Neural Networks (CNN) and Transformer-Encoder methods outperform deterministic algorithms in one of the most challenging classification problems of low-energy physics (single- versus double-beta events). We discuss the advantages and pitfalls of Transformer-Encoder methods versus CNN and employ these methods to optimize the detector parameters, with an emphasis on the DUNE Phase II detectors ("Module of Opportunity").

The prospect of quantum computing with a potential exponential speed-up compared to classical computing identifies it as a promising method in the search for alternative future High Energy Physics (HEP) simulation approaches. HEP simulations, such as employed at the Large Hadron Collider at CERN, are extraordinarily complex and require an immense amount of computing resources in hardware and time. For some HEP simulations, classical machine learning models have already been successfully developed and tested, resulting in several orders of magnitude speed-up. In this research, we proceed to the next step and explore whether quantum computing can provide sufficient accuracy, and further improvements, suggesting it as an exciting direction of future investigations. With a small prototype model, we demonstrate a full quantum Generative Adversarial Network (GAN) model for generating downsized eight-pixel calorimeter shower images. The advantage over previous quantum models is that the model generates real individual images containing pixel energy values instead of simple probability distributions averaged over a test sample. To complete the picture, the results of the full quantum GAN model are compared to hybrid quantum-classical models using a classical discriminator neural network., Comment: Submitted for proceedings to the ACAT 2022 Conference. Paper accepted and revised version uploaded. Proceeding publication process still ongoing

Quantum generative models, in providing inherently efficient sampling strategies, show promise for achieving a near-term advantage on quantum hardware. Nonetheless, important questions remain regarding their scalability. In this work, we investigate the barriers to the trainability of quantum generative models posed by barren plateaus and exponential loss concentration. We explore the interplay between explicit and implicit models and losses, and show that using implicit generative models (such as quantum circuit-based models) with explicit losses (such as the KL divergence) leads to a new flavour of barren plateau. In contrast, the Maximum Mean Discrepancy (MMD), which is a popular example of an implicit loss, can be viewed as the expectation value of an observable that is either low-bodied and trainable, or global and untrainable depending on the choice of kernel. However, in parallel, we highlight that the low-bodied losses required for trainability cannot in general distinguish high-order correlations, leading to a fundamental tension between exponential concentration and the emergence of spurious minima. We further propose a new local quantum fidelity-type loss which, by leveraging quantum circuits to estimate the quality of the encoded distribution, is both faithful and enjoys trainability guarantees. Finally, we compare the performance of different loss functions for modelling real-world data from the High-Energy-Physics domain and confirm the trends predicted by our theoretical results., Comment: 20+32 pages, 9+2 figures

The standard model (SM) of particle physics represents a theoretical paradigm for the description of the fundamental forces of nature. Despite its broad applicability, the SM does not enable the description of all physically possible events. The detection of events that cannot be described by the SM, which are typically referred to as anomalous, and the related potential discovery of exotic physical phenomena is a non-trivial task. The challenge becomes even greater with next-generation colliders that will produce even more events with additional levels of complexity. The additional data complexity motivates the search for unsupervised anomaly detection methods that do not require prior knowledge about the underlying models. In this work, we develop such a technique. More explicitly, we employ a quantum generative adversarial network to identify anomalous events. The method learns the background distribution from SM data and, then, determines whether a given event is characteristic for the learned background distribution. The proposed quantum-powered anomaly detection strategy is tested on proof-of-principle examples using numerical simulations and IBM Quantum processors. We find that the quantum generative techniques using ten times fewer training data samples can yield comparable accuracy to the classical counterpart for the detection of the Graviton and Higgs particles. Additionally, we empirically compute the capacity of the quantum model and observe an improved expressivity compared to its classical counterpart., Comment: For updated final version, see proceedings of the 2023 IEEE International Conference on Quantum Computing and Engineering (QCE), vol 01, pages 331-341

Quantum neural networks hold significant promise for numerous applications, particularly as they can be executed on the current generation of quantum hardware. However, due to limited qubits or hardware noise, conducting large-scale experiments often requires significant resources. Moreover, the output of the model is susceptible to corruption by quantum hardware noise. To address this issue, we propose the use of ensemble techniques, which involve constructing a single machine learning model based on multiple instances of quantum neural networks. In particular, we implement bagging and AdaBoost techniques, with different data loading configurations, and evaluate their performance on both synthetic and real-world classification and regression tasks. To assess the potential performance improvement under different environments, we conduct experiments on both simulated, noiseless software and IBM superconducting-based QPUs, suggesting these techniques can mitigate the quantum hardware noise. Additionally, we quantify the amount of resources saved using these ensemble techniques. Our findings indicate that these methods enable the construction of large, powerful models even on relatively small quantum devices., Comment: Extended paper of the work presented at QTML 2022. Close to published version

Much hope for finding new physics phenomena at microscopic scale relies on the observations obtained from High Energy Physics experiments, like the ones performed at the Large Hadron Collider (LHC). However, current experiments do not indicate clear signs of new physics that could guide the development of additional Beyond Standard Model (BSM) theories. Identifying signatures of new physics out of the enormous amount of data produced at the LHC falls into the class of anomaly detection and constitutes one of the greatest computational challenges. In this article, we propose a novel strategy to perform anomaly detection in a supervised learning setting, based on the artificial creation of anomalies through a random process. For the resulting supervised learning problem, we successfully apply classical and quantum Support Vector Classifiers (CSVC and QSVC respectively) to identify the artificial anomalies among the SM events. Even more promising, we find that employing an SVC trained to identify the artificial anomalies, it is possible to identify realistic BSM events with high accuracy. In parallel, we also explore the potential of quantum algorithms for improving the classification accuracy and provide plausible conditions for the best exploitation of this novel computational paradigm., Comment: 15 pages, 10 figures

We propose a new strategy for anomaly detection at the LHC based on unsupervised quantum machine learning algorithms. To accommodate the constraints on the problem size dictated by the limitations of current quantum hardware we develop a classical convolutional autoencoder. The designed quantum anomaly detection models, namely an unsupervised kernel machine and two clustering algorithms, are trained to find new-physics events in the latent representation of LHC data produced by the autoencoder. The performance of the quantum algorithms is benchmarked against classical counterparts on different new-physics scenarios and its dependence on the dimensionality of the latent space and the size of the training dataset is studied. For kernel-based anomaly detection, we identify a regime where the quantum model significantly outperforms its classical counterpart. An instance of the kernel machine is implemented on a quantum computer to verify its suitability for available hardware. We demonstrate that the observed consistent performance advantage is related to the inherent quantum properties of the circuit used., Comment: added dataset zenodo link, public github link for the code, fixed typos, and added some references

Building a quantum analog of classical deep neural networks represents a fundamental challenge in quantum computing. A key issue is how to address the inherent non-linearity of classical deep learning, a problem in the quantum domain due to the fact that the composition of an arbitrary number of quantum gates, consisting of a series of sequential unitary transformations, is intrinsically linear. This problem has been variously approached in the literature, principally via the introduction of measurements between layers of unitary transformations. In this paper, we introduce the Quantum Path Kernel, a formulation of quantum machine learning capable of replicating those aspects of deep machine learning typically associated with superior generalization performance in the classical domain, specifically, hierarchical feature learning. Our approach generalizes the notion of Quantum Neural Tangent Kernel, which has been used to study the dynamics of classical and quantum machine learning models. The Quantum Path Kernel exploits the parameter trajectory, i.e. the curve delineated by model parameters as they evolve during training, enabling the representation of differential layer-wise convergence behaviors, or the formation of hierarchical parametric dependencies, in terms of their manifestation in the gradient space of the predictor function. We evaluate our approach with respect to variants of the classification of Gaussian XOR mixtures - an artificial but emblematic problem that intrinsically requires multilevel learning in order to achieve optimal class separation.

Image generation and image completion are rapidly evolving fields, thanks to machine learning algorithms that are able to realistically replace missing pixels. However, generating large high resolution images, with a large level of details, presents important computational challenges. In this work, we formulate the image generation task as completion of an image where one out of three corners is missing. We then extend this approach to iteratively build larger images with the same level of detail. Our goal is to obtain a scalable methodology to generate high resolution samples typically found in satellite imagery data sets. We introduce a conditional progressive Generative Adversarial Networks (GAN), that generates the missing tile in an image, using as input three initial adjacent tiles encoded in a latent vector by a Wasserstein auto-encoder. We focus on a set of images used by the United Nations Satellite Centre (UNOSAT) to train flood detection tools, and validate the quality of synthetic images in a realistic setup., Comment: Published at the SyntheticData4ML Neurips workshop

Free energy-based reinforcement learning (FERL) with clamped quantum Boltzmann machines (QBM) was shown to significantly improve the learning efficiency compared to classical Q-learning with the restriction, however, to discrete state-action space environments. In this paper, the FERL approach is extended to multi-dimensional continuous state-action space environments to open the doors for a broader range of real-world applications. First, free energy-based Q-learning is studied for discrete action spaces, but continuous state spaces and the impact of experience replay on sample efficiency is assessed. In a second step, a hybrid actor-critic scheme for continuous state-action spaces is developed based on the Deep Deterministic Policy Gradient algorithm combining a classical actor network with a QBM-based critic. The results obtained with quantum annealing, both simulated and with D-Wave quantum annealing hardware, are discussed, and the performance is compared to classical reinforcement learning methods. The environments used throughout represent existing particle accelerator beam lines at the European Organisation for Nuclear Research (CERN). Among others, the hybrid actor-critic agent is evaluated on the actual electron beam line of the Advanced Plasma Wakefield Experiment (AWAKE)., Comment: 17 pages, 15 figures, to be submitted to "Quantum" journal

Quantum machine learning offers a promising advantage in extracting information about quantum states, e.g. phase diagram. However, access to training labels is a major bottleneck for any supervised approach, preventing getting insights about new physics. In this Letter, using quantum convolutional neural networks, we overcome this limit by determining the phase diagram of a model where analytical solutions are lacking, by training only on marginal points of the phase diagram, where integrable models are represented. More specifically, we consider the axial next-nearest-neighbor Ising (ANNNI) Hamiltonian, which possesses a ferromagnetic, paramagnetic and antiphase, showing that the whole phase diagram can be reproduced., Comment: 9 pages, 7 figures

In an earlier work, we introduced dual-Parameterized Quantum Circuit (PQC) Generative Adversarial Networks (GAN), an advanced prototype of a quantum GAN. We applied the model on a realistic High-Energy Physics (HEP) use case: the exact theoretical simulation of a calorimeter response with a reduced problem size. This paper explores the dual- PQC GAN for a more practical usage by testing its performance in the presence of different types of quantum noise, which are the major obstacles to overcome for successful deployment using near-term quantum devices. The results propose the possibility of running the model on current real hardware, but improvements are still required in some areas., Comment: 6 pages, 5 figures, Proceedings of the 20th International Workshop on Advanced Computing and Analysis Techniques in Physics Research (ACAT 2021)

Generative modeling is a promising task for near-term quantum devices, which can use the stochastic nature of quantum measurements as a random source. So called Born machines are purely quantum models and promise to generate probability distributions in a quantum way, inaccessible to classical computers. This paper presents an application of Born machines to Monte Carlo simulations and extends their reach to multivariate and conditional distributions. Models are run on (noisy) simulators and IBM Quantum superconducting quantum hardware. More specifically, Born machines are used to generate muonic force carrier (MFC) events resulting from scattering processes between muons and the detector material in high-energy physics colliders experiments. MFCs are bosons appearing in beyond-the-standard-model theoretical frameworks, which are candidates for dark matter. Empirical evidence suggests that Born machines can reproduce the marginal distributions and correlations of data sets from Monte Carlo simulations., Comment: 12 pages, 9 figures, 6 tables

The variational quantum eigensolver (VQE) is an algorithm to compute ground and excited state energy of quantum many-body systems. A key component of the algorithm and an active research area is the construction of a parametrized trial wavefunction -- a so called variational ansatz. The wavefunction parametrization should be expressive enough, i.e. represent the true eigenstate of a quantum system for some choice of parameter values. On the other hand, it should be trainable, i.e. the number of parameters should not grow exponentially with the size of the system. Here, we apply VQE to the problem of finding ground and excited state energies of the odd-odd nucleus $^6$Li. We study the effects of ordering fermionic excitation operators in the unitary coupled clusters ansatz on the VQE algorithm convergence by using only operators preserving the $J_z$ quantum number. The accuracy is improved by two order of magnitude in the case of descending order. We first compute optimal ansatz parameter values using a classical state-vector simulator with arbitrary measurement accuracy and then use those values to evaluate energy eigenstates of $^6$Li on a superconducting quantum chip from IBM. We post-process the results by using error mitigation techniques and are able to reproduce the exact energy with an error of 3.8% and 0.1% for the ground state and for the first excited state of $^6$Li, respectively., Comment: 9 pages, 2 figures, 2 tables

We characterize for the first time the performances of IBM quantum chips as quantum batteries, specifically addressing the single-qubit Armonk processor. By exploiting the Pulse access enabled to some of the IBM Quantum processors via the Qiskit package, we investigate advantages and limitations of different profiles for classical drives used to charge these miniaturized batteries, establishing the optimal compromise between charging time and stored energy. Moreover, we consider the role played by various possible initial conditions on the functioning of the quantum batteries. As main result of our analysis, we observe that unavoidable errors occurring in the initialization phase of the qubit, which can be detrimental for quantum computing applications, only marginally affects energy transfer and storage. This can lead counter-intuitively to improvements of the performances. This is a strong indication of the fact that IBM quantum devices are already in the proper range of parameters to be considered as good and stable quantum batteries, comparable to state of the art devices recently discussed in literature., Comment: 13 pages, 4 figures

Some of the biggest achievements of the modern era of particle physics, such as the discovery of the Higgs boson, have been made possible by the tremendous effort in building and operating large-scale experiments like the Large Hadron Collider or the Tevatron. In these facilities, the ultimate theory to describe matter at the most fundamental level is constantly probed and verified. These experiments often produce large amounts of data that require storing, processing, and analysis techniques that often push the limits of traditional information processing schemes. Thus, the High-Energy Physics (HEP) field has benefited from advancements in information processing and the development of algorithms and tools for large datasets. More recently, quantum computing applications have been investigated in an effort to understand how the community can benefit from the advantages of quantum information science. In this manuscript, we provide an overview of the state-of-the-art applications of quantum computing to data analysis in HEP, discuss the challenges and opportunities in integrating these novel analysis techniques into a day-to-day analysis workflow, and whether there is potential for a quantum advantage., Comment: 23 pages, initially submitted to Snowmass 2021

Quantum computing offers a new paradigm for advancing high-energy physics research by enabling novel methods for representing and reasoning about fundamental quantum mechanical phenomena. Realizing these ideals will require the development of novel computational tools for modeling and simulation, detection and classification, data analysis, and forecasting of high-energy physics (HEP) experiments. While the emerging hardware, software, and applications of quantum computing are exciting opportunities, significant gaps remain in integrating such techniques into the HEP community research programs. Here we identify both the challenges and opportunities for developing quantum computing systems and software to advance HEP discovery science. We describe opportunities for the focused development of algorithms, applications, software, hardware, and infrastructure to support both practical and theoretical applications of quantum computing to HEP problems within the next 10 years., Comment: A contribution to the 2021 Snowmass Proceedings, Computational Frontier, Topical Group on Quantum Computing

Accurate molecular force fields are of paramount importance for the efficient implementation of molecular dynamics techniques at large scales. In the last decade, machine learning methods have demonstrated impressive performances in predicting accurate values for energy and forces when trained on finite size ensembles generated with ab initio techniques. At the same time, quantum computers have recently started to offer new viable computational paradigms to tackle such problems. On the one hand, quantum algorithms may notably be used to extend the reach of electronic structure calculations. On the other hand, quantum machine learning is also emerging as an alternative and promising path to quantum advantage. Here we follow this second route and establish a direct connection between classical and quantum solutions for learning neural network potentials. To this end, we design a quantum neural network architecture and apply it successfully to different molecules of growing complexity. The quantum models exhibit larger effective dimension with respect to classical counterparts and can reach competitive performances, thus pointing towards potential quantum advantages in natural science applications via quantum machine learning., Comment: 12 pages, 7 figures

Current noisy intermediate-scale quantum devices suffer from various sources of intrinsic quantum noise. Overcoming the effects of noise is a major challenge, for which different error mitigation and error correction techniques have been proposed. In this paper, we conduct a first study of the performance of quantum Generative Adversarial Networks (qGANs) in the presence of different types of quantum noise, focusing on a simplified use case in high-energy physics. In particular, we explore the effects of readout and two-qubit gate errors on the qGAN training process. Simulating a noisy quantum device classically with IBM's Qiskit framework, we examine the threshold of error rates up to which a reliable training is possible. In addition, we investigate the importance of various hyperparameters for the training process in the presence of different error rates, and we explore the impact of readout error mitigation on the results., Comment: 6 pages, 5 figures, Proceedings of the 20th International Workshop on Advanced Computing and Analysis Techniques in Physics Research (ACAT 2021)

Accurate and fine-grained information about the extent of damage to buildings is essential for humanitarian relief and disaster response. However, as the most commonly used architecture in remote sensing interpretation tasks, Convolutional Neural Networks (CNNs) have limited ability to model the non-local relationship between pixels. Recently, Transformer architecture first proposed for modeling long-range dependency in natural language processing has shown promising results in computer vision tasks. Considering the frontier advances of Transformer architecture in the computer vision field, in this paper, we present the first attempt at designing a Transformer-based damage assessment architecture (DamFormer). In DamFormer, a siamese Transformer encoder is first constructed to extract non-local and representative deep features from input multitemporal image-pairs. Then, a multitemporal fusion module is designed to fuse information for downstream tasks. Finally, a lightweight dual-tasks decoder aggregates multi-level features for final prediction. To the best of our knowledge, it is the first time that such a deep Transformer-based network is proposed for multitemporal remote sensing interpretation tasks. The experimental results on the large-scale damage assessment dataset xBD demonstrate the potential of the Transformer-based architecture., Comment: IGARSS 2022

With the increasing number of Machine and Deep Learning applications in High Energy Physics, easy access to dedicated infrastructure represents a requirement for fast and efficient R&D. This work explores different types of cloud services to train a Generative Adversarial Network (GAN) in a parallel environment, using Tensorflow data parallel strategy. More specifically, we parallelize the training process on multiple GPUs and Google Tensor Processing Units (TPU) and we compare two algorithms: the TensorFlow built-in logic and a custom loop, optimised to have higher control of the elements assigned to each GPU worker or TPU core. The quality of the generated data is compared to Monte Carlo simulation. Linear speed-up of the training process is obtained, while retaining most of the performance in terms of physics results. Additionally, we benchmark the aforementioned approaches, at scale, over multiple GPU nodes, deploying the training process on different public cloud providers, seeking for overall efficiency and cost-effectiveness. The combination of data science, cloud deployment options and associated economics allows to burst out heterogeneously, exploring the full potential of cloud-based services.

The Large Hadron Collider (LHC) at the European Organisation for Nuclear Research (CERN) will be upgraded to further increase the instantaneous rate of particle collisions (luminosity) and become the High Luminosity LHC (HL-LHC). This increase in luminosity will significantly increase the number of particles interacting with the detector. The interaction of particles with a detector is referred to as "hit". The HL-LHC will yield many more detector hits, which will pose a combinatorial challenge by using reconstruction algorithms to determine particle trajectories from those hits. This work explores the possibility of converting a novel Graph Neural Network model, that can optimally take into account the sparse nature of the tracking detector data and their complex geometry, to a Hybrid Quantum-Classical Graph Neural Network that benefits from using Variational Quantum layers. We show that this hybrid model can perform similar to the classical approach. Also, we explore Parametrized Quantum Circuits (PQC) with different expressibility and entangling capacities, and compare their training performance in order to quantify the expected benefits. These results can be used to build a future road map to further develop circuit based Hybrid Quantum-Classical Graph Neural Networks., Comment: 20 pages, 18 figures

We present the 3DGAN for the simulation of a future high granularity calorimeter output as three-dimensional images. We prove the efficacy of Generative Adversarial Networks (GANs) for generating scientific data while retaining a high level of accuracy for diverse metrics across a large range of input variables. We demonstrate a successful application of the transfer learning concept: we train the network to simulate showers for electrons from a reduced range of primary energies, we then train further for a five times larger range (the model could not train for the larger range directly). The same concept is extended to generate showers for other particles (photons and neutral pions) depositing most of their energies in electromagnetic interactions. In addition, the generation of charged pion showers is also explored, a more accurate effort would require additional data from other detectors not included in the scope of the current work. Our further contribution is a demonstration of using GAN-generated data for a practical application. We train a third-party network using GAN-generated data and prove that the response is similar to a network trained with data from the Monte Carlo simulation. The showers generated by GAN present accuracy within $10\%$ of Monte Carlo for a diverse range of physics features, with three orders of magnitude speedup. The speedup for both the training and inference can be further enhanced by distributed training.

Network utilisation efficiency can, at least in principle, often be improved by dynamically re-configuring routing policies to better distribute on-going large data transfers. Unfortunately, the information necessary to decide on an appropriate reconfiguration - details of on-going and upcoming data transfers such as their source and destination and, most importantly, their volume and duration - is usually lacking. Fortunately, the increased use of scheduled transfer services, such as FTS, makes it possible to collect the necessary information. However, the mere detection and characterisation of larger transfers is not sufficient to predict with confidence the likelihood a network link will become overloaded. In this paper we present the use of LSTM-based models (CNN-LSTM and Conv-LSTM) to effectively estimate future network traffic and so provide a solid basis for formulating a sensible network configuration plan., Comment: vCHEP2021 conference proceedings

The precise simulation of particle transport through detectors remains a key element for the successful interpretation of high energy physics results. However, Monte Carlo based simulation is extremely demanding in terms of computing resources. This challenge motivates investigations of faster, alternative approaches for replacing the standard Monte Carlo approach. We apply Generative Adversarial Networks (GANs), a deep learning technique, to replace the calorimeter detector simulations and speeding up the simulation time by orders of magnitude. We follow a previous approach which used three-dimensional convolutional neural networks and develop new two-dimensional convolutional networks to solve the same 3D image generation problem faster. Additionally, we increased the number of parameters and the neural networks representational power, obtaining a higher accuracy. We compare our best convolutional 2D neural network architecture and evaluate it versus the previous 3D architecture and Geant4 data. Our results demonstrate a high physics accuracy and further consolidate the use of GANs for fast detector simulations., Comment: Paper published at vCHEP2021 conference

We have developed two quantum classifier models for the $t\bar{t}H(b\bar{b})$ classification problem, both of which fall into the category of hybrid quantum-classical algorithms for Noisy Intermediate Scale Quantum devices (NISQ). Our results, along with other studies, serve as a proof of concept that Quantum Machine Learning (QML) methods can have similar or better performance, in specific cases of low number of training samples, with respect to conventional ML methods even with a limited number of qubits available in current hardware. To utilise algorithms with a low number of qubits -- to accommodate for limitations in both simulation hardware and real quantum hardware -- we investigated different feature reduction methods. Their impact on the performance of both the classical and quantum models was assessed. We addressed different implementations of two QML models, representative of the two main approaches to supervised quantum machine learning today: a Quantum Support Vector Machine (QSVM), a kernel-based method, and a Variational Quantum Circuit (VQC), a variational approach., Comment: Submitted to the 25th International Conference on Computing in High-Energy and Nuclear Physics (vCHEP2021)

Generative models, and Generative Adversarial Networks (GAN) in particular, are being studied as possible alternatives to Monte Carlo simulations. It has been proposed that, in certain circumstances, simulation using GANs can be sped-up by using quantum GANs (qGANs). We present a new design of qGAN, the dual-Parameterized Quantum Circuit(PQC) GAN, which consists of a classical discriminator and two quantum generators which take the form of PQCs. The first PQC learns a probability distribution over N-pixel images, while the second generates normalized pixel intensities of an individual image for each PQC input. With a view to HEP applications, we evaluated the dual-PQC architecture on the task of imitating calorimeter outputs, translated into pixelated images. The results demonstrate that the model can reproduce a fixed number of images with a reduced size as well as their probability distribution and we anticipate it should allow us to scale up to real calorimeter outputs.

In particle physics the simulation of particle transport through detectors requires an enormous amount of computational resources, utilizing more than 50% of the resources of the CERN Worldwide Large Hadron Collider Grid. This challenge has motivated the investigation of different, faster approaches for replacing the standard Monte Carlo simulations. Deep Learning Generative Adversarial Networks are among the most promising alternatives. Previous studies showed that they achieve the necessary level of accuracy while decreasing the simulation time by orders of magnitudes. In this paper we present a newly developed neural network architecture which reproduces a three-dimensional problem employing 2D convolutional layers and we compare its performance with an earlier architecture consisting of 3D convolutional layers. The performance evaluation relies on direct comparison to Monte Carlo simulations, in terms of different physics quantities usually employed to quantify the detector response. We prove that our new neural network architecture reaches a higher level of accuracy with respect to the 3D convolutional GAN while reducing the necessary computational resources. Calorimeters are among the most expensive detectors in terms of simulation time. Therefore we focus our study on an electromagnetic calorimeter prototype with a regular highly granular geometry, as an example of future calorimeters., Comment: AAAI-MLPS 2021 Spring Symposium at Stanford University

Deep learning is finding its way into high energy physics by replacing traditional Monte Carlo simulations. However, deep learning still requires an excessive amount of computational resources. A promising approach to make deep learning more efficient is to quantize the parameters of the neural networks to reduced precision. Reduced precision computing is extensively used in modern deep learning and results to lower execution inference time, smaller memory footprint and less memory bandwidth. In this paper we analyse the effects of low precision inference on a complex deep generative adversarial network model. The use case which we are addressing is calorimeter detector simulations of subatomic particle interactions in accelerator based high energy physics. We employ the novel Intel low precision optimization tool (iLoT) for quantization and compare the results to the quantized model from TensorFlow Lite. In the performance benchmark we gain a speed-up of 1.73x on Intel hardware for the quantized iLoT model compared to the initial, not quantized, model. With different physics-inspired self-developed metrics, we validate that the quantized iLoT model shows a lower loss of physical accuracy in comparison to the TensorFlow Lite model., Comment: Submitted at ICPRAM 2021; from CERN openlab - Intel collaboration

The race to meet the challenges of the global pandemic has served as a reminder that the existing drug discovery process is expensive, inefficient and slow. There is a major bottleneck screening the vast number of potential small molecules to shortlist lead compounds for antiviral drug development. New opportunities to accelerate drug discovery lie at the interface between machine learning methods, in this case developed for linear accelerators, and physics-based methods. The two in silico methods, each have their own advantages and limitations which, interestingly, complement each other. Here, we present an innovative infrastructural development that combines both approaches to accelerate drug discovery. The scale of the potential resulting workflow is such that it is dependent on supercomputing to achieve extremely high throughput. We have demonstrated the viability of this workflow for the study of inhibitors for four COVID-19 target proteins and our ability to perform the required large-scale calculations to identify lead antiviral compounds through repurposing on a variety of supercomputers.

In this work, we investigate different machine learning-based strategies for denoising raw simulation data from the ProtoDUNE experiment. The ProtoDUNE detector is hosted by CERN and it aims to test and calibrate the technologies for DUNE, a forthcoming experiment in neutrino physics. The reconstruction workchain consists of converting digital detector signals into physical high-level quantities. We address the first step in reconstruction, namely raw data denoising, leveraging deep learning algorithms. We design two architectures based on graph neural networks, aiming to enhance the receptive field of basic convolutional neural networks. We benchmark this approach against traditional algorithms implemented by the DUNE collaboration. We test the capabilities of graph neural network hardware accelerator setups to speed up training and inference processes., Comment: 9 pages, 7 figures, 3 tables. Code available at https://github.com/marcorossi5/DUNEdn

Deep Neural Networks (DNNs) come into the limelight in High Energy Physics (HEP) in order to manipulate the increasing amount of data encountered in the next generation of accelerators. Recently, the HEP community has suggested Generative Adversarial Networks (GANs) to replace traditional time-consuming Geant4 simulations based on the Monte Carlo method. In parallel with advances in deep learning, intriguing studies have been conducted in the last decade on quantum computing, including the Quantum GAN model suggested by IBM. However, this model is limited in learning a probability distribution over discrete variables, while we initially aim to reproduce a distribution over continuous variables in HEP. We introduce and analyze a new prototype of quantum GAN (qGAN) employed in continuous-variable (CV) quantum computing, which encodes quantum information in a continuous physical observable. Two CV qGAN models with a quantum and a classical discriminator have been tested to reproduce calorimeter outputs in a reduced size, and their advantages and limitations are discussed.

The Large Hadron Collider (LHC) at the European Organisation for Nuclear Research (CERN) will be upgraded to further increase the instantaneous rate of particle collisions (luminosity) and become the High Luminosity LHC. This increase in luminosity, will yield many more detector hits (occupancy), and thus measurements will pose a challenge to track reconstruction algorithms being responsible to determine particle trajectories from those hits. This work explores the possibility of converting a novel Graph Neural Network model, that proven itself for the track reconstruction task, to a Hybrid Graph Neural Network in order to benefit the exponentially growing Hilbert Space. Several Parametrized Quantum Circuits (PQC) are tested and their performance against the classical approach is compared. We show that the hybrid model can perform similar to the classical approach. We also present a future road map to further increase the performance of the current hybrid model., Comment: 6 pages, 11 figures, Basarim 2020 conference paper; updated trackml reference