Daily Papers

Variational optimization of neural-network representations of quantum states has been successfully applied to solve interacting fermionic problems. Despite rapid developments, significant scalability challenges arise when considering molecules of large scale, which correspond to non-locally interacting quantum spin Hamiltonians consisting of sums of thousands or even millions of Pauli operators. In this work, we introduce scalable parallelization strategies to improve neural-network-based variational quantum Monte Carlo calculations for ab-initio quantum chemistry applications. We establish GPU-supported local energy parallelism to compute the optimization objective for Hamiltonians of potentially complex molecules. Using autoregressive sampling techniques, we demonstrate systematic improvement in wall-clock timings required to achieve CCSD baseline target energies. The performance is further enhanced by accommodating the structure of resultant spin Hamiltonians into the autoregressive sampling ordering. The algorithm achieves promising performance in comparison with the classical approximate methods and exhibits both running time and scalability advantages over existing neural-network based methods.

Variational quantum Monte Carlo (VMC) combined with neural-network quantum states offers a novel angle of attack on the curse-of-dimensionality encountered in a particular class of partial differential equations (PDEs); namely, the real- and imaginary time-dependent Schrödinger equation. In this paper, we present a simple generalization of VMC applicable to arbitrary time-dependent PDEs, showcasing the technique in the multi-asset Black-Scholes PDE for pricing European options contingent on many correlated underlying assets.

Variational quantum circuits (VQCs) are central to quantum machine learning, while recent progress in Kolmogorov-Arnold networks (KANs) highlights the power of learnable activation functions. We unify these directions by introducing quantum variational activation functions (QVAFs), realized through single-qubit data re-uploading circuits called DatA Re-Uploading ActivatioNs (DARUANs). We show that DARUAN with trainable weights in data pre-processing possesses an exponentially growing frequency spectrum with data repetitions, enabling an exponential reduction in parameter size compared with Fourier-based activations without loss of expressivity. Embedding DARUAN into KANs yields quantum-inspired KANs (QKANs), which retain the interpretability of KANs while improving their parameter efficiency, expressivity, and generalization. We further introduce two novel techniques to enhance scalability, feasibility and computational efficiency, such as layer extension and hybrid QKANs (HQKANs) as drop-in replacements of multi-layer perceptrons (MLPs) for feed-forward networks in large-scale models. We provide theoretical analysis and extensive experiments on function regression, image classification, and autoregressive generative language modeling, demonstrating the efficiency and scalability of QKANs. DARUANs and QKANs offer a promising direction for advancing quantum machine learning on both noisy intermediate-scale quantum (NISQ) hardware and classical quantum simulators.

We implement physics-informed neural networks (PINNs) to solve the time-independent Schr\"odinger equation for three canonical one-dimensional quantum potentials: an infinite square well, a finite square well, and a finite barrier. The PINN models incorporate trial wavefunctions that exactly satisfy boundary conditions (Dirichlet zeros at domain boundaries), and they optimize a loss functional combining the PDE residual with a normalization constraint. For the infinite well, the ground-state energy is known (E = pi^2 in dimensionless units) and held fixed in training, whereas for the finite well and barrier, the eigenenergy is treated as a trainable parameter. We use fully-connected neural networks with smooth activation functions to represent the wavefunction and demonstrate that PINNs can learn the ground-state eigenfunctions and eigenvalues for these quantum systems. The results show that the PINN-predicted wavefunctions closely match analytical solutions or expected behaviors, and the learned eigenenergies converge to known values. We present training logs and convergence of the energy parameter, as well as figures comparing the PINN solutions to exact results. The discussion addresses the performance of PINNs relative to traditional numerical methods, highlighting challenges such as convergence to the correct eigenvalue, sensitivity to initialization, and the difficulty of modeling discontinuous potentials. We also discuss the importance of the normalization term to resolve the scaling ambiguity of the wavefunction. Finally, we conclude that PINNs are a viable approach for quantum eigenvalue problems, and we outline future directions including extensions to higher-dimensional and time-dependent Schr\"odinger equations.

In the emergent realm of quantum computing, the Variational Quantum Eigensolver (VQE) stands out as a promising algorithm for solving complex quantum problems, especially in the noisy intermediate-scale quantum (NISQ) era. However, the ubiquitous presence of noise in quantum devices often limits the accuracy and reliability of VQE outcomes. This research introduces a novel approach to ameliorate this challenge by utilizing neural networks for zero noise extrapolation (ZNE) in VQE computations. By employing the Qiskit framework, we crafted parameterized quantum circuits using the RY-RZ ansatz and examined their behavior under varying levels of depolarizing noise. Our investigations spanned from determining the expectation values of a Hamiltonian, defined as a tensor product of Z operators, under different noise intensities to extracting the ground state energy. To bridge the observed outcomes under noise with the ideal noise-free scenario, we trained a Feed Forward Neural Network on the error probabilities and their associated expectation values. Remarkably, our model proficiently predicted the VQE outcome under hypothetical noise-free conditions. By juxtaposing the simulation results with real quantum device executions, we unveiled the discrepancies induced by noise and showcased the efficacy of our neural network-based ZNE technique in rectifying them. This integrative approach not only paves the way for enhanced accuracy in VQE computations on NISQ devices but also underlines the immense potential of hybrid quantum-classical paradigms in circumventing the challenges posed by quantum noise. Through this research, we envision a future where quantum algorithms can be reliably executed on noisy devices, bringing us one step closer to realizing the full potential of quantum computing.

Recurrent neural networks are the foundation of many sequence-to-sequence models in machine learning, such as machine translation and speech synthesis. In contrast, applied quantum computing is in its infancy. Nevertheless there already exist quantum machine learning models such as variational quantum eigensolvers which have been used successfully e.g. in the context of energy minimization tasks. In this work we construct a quantum recurrent neural network (QRNN) with demonstrable performance on non-trivial tasks such as sequence learning and integer digit classification. The QRNN cell is built from parametrized quantum neurons, which, in conjunction with amplitude amplification, create a nonlinear activation of polynomials of its inputs and cell state, and allow the extraction of a probability distribution over predicted classes at each step. To study the model's performance, we provide an implementation in pytorch, which allows the relatively efficient optimization of parametrized quantum circuits with thousands of parameters. We establish a QRNN training setup by benchmarking optimization hyperparameters, and analyse suitable network topologies for simple memorisation and sequence prediction tasks from Elman's seminal paper (1990) on temporal structure learning. We then proceed to evaluate the QRNN on MNIST classification, both by feeding the QRNN each image pixel-by-pixel; and by utilising modern data augmentation as preprocessing step. Finally, we analyse to what extent the unitary nature of the network counteracts the vanishing gradient problem that plagues many existing quantum classifiers and classical RNNs.

A quantum neural network (QNN) is a parameterized mapping efficiently implementable on near-term Noisy Intermediate-Scale Quantum (NISQ) computers. It can be used for supervised learning when combined with classical gradient-based optimizers. Despite the existing empirical and theoretical investigations, the convergence of QNN training is not fully understood. Inspired by the success of the neural tangent kernels (NTKs) in probing into the dynamics of classical neural networks, a recent line of works proposes to study over-parameterized QNNs by examining a quantum version of tangent kernels. In this work, we study the dynamics of QNNs and show that contrary to popular belief it is qualitatively different from that of any kernel regression: due to the unitarity of quantum operations, there is a non-negligible deviation from the tangent kernel regression derived at the random initialization. As a result of the deviation, we prove the at-most sublinear convergence for QNNs with Pauli measurements, which is beyond the explanatory power of any kernel regression dynamics. We then present the actual dynamics of QNNs in the limit of over-parameterization. The new dynamics capture the change of convergence rate during training and implies that the range of measurements is crucial to the fast QNN convergence.

Quantum computers have the potential to revolutionize diverse fields, including quantum chemistry, materials science, and machine learning. However, contemporary quantum computers experience errors that often cause quantum programs run on them to fail. Until quantum computers can reliably execute large quantum programs, stakeholders will need fast and reliable methods for assessing a quantum computer's capability-i.e., the programs it can run and how well it can run them. Previously, off-the-shelf neural network architectures have been used to model quantum computers' capabilities, but with limited success, because these networks fail to learn the complex quantum physics that determines real quantum computers' errors. We address this shortcoming with a new quantum-physics-aware neural network architecture for learning capability models. Our architecture combines aspects of graph neural networks with efficient approximations to the physics of errors in quantum programs. This approach achieves up to sim50% reductions in mean absolute error on both experimental and simulated data, over state-of-the-art models based on convolutional neural networks.

Quantum computing holds great potential for advancing the limitations of machine learning algorithms to handle higher dimensions of data and reduce overall training parameters in deep learning (DL) models. This study uses a trainable variational quantum circuit (VQC) on a gate-based quantum computing model to investigate the potential for quantum benefit in a model-free reinforcement learning problem. Through a comprehensive investigation and evaluation of the current model and capabilities of quantum computers, we designed and trained a novel hybrid quantum neural network based on the latest Qiskit and PyTorch framework. We compared its performance with a full-classical CNN with and without an incorporated VQC. Our research provides insights into the potential of deep quantum learning to solve a maze problem and, potentially, other reinforcement learning problems. We conclude that reinforcement learning problems can be practical with reasonable training epochs. Moreover, a comparative study of full-classical and hybrid quantum neural networks is discussed to understand these two approaches' performance, advantages, and disadvantages to deep-Q learning problems, especially on larger-scale maze problems larger than 4x4.

Classical deep neural networks can learn rich multi-particle correlations in collider data, but their inductive biases are rarely anchored in physics structure. We propose quantum-informed neural networks (QINNs), a general framework that brings quantum information concepts and quantum observables into purely classical models. While the framework is broad, in this paper, we study one concrete realisation that encodes each particle as a qubit and uses the Quantum Fisher Information Matrix (QFIM) as a compact, basis-independent summary of particle correlations. Using jet tagging as a case study, QFIMs act as lightweight embeddings in graph neural networks, increasing model expressivity and plasticity. The QFIM reveals distinct patterns for QCD and hadronic top jets that align with physical expectations. Thus, QINNs offer a practical, interpretable, and scalable route to quantum-informed analyses, that is, tomography, of particle collisions, particularly by enhancing well-established deep learning approaches.

The variational quantum Monte Carlo (VQMC) method received significant attention in the recent past because of its ability to overcome the curse of dimensionality inherent in many-body quantum systems. Close parallels exist between VQMC and the emerging hybrid quantum-classical computational paradigm of variational quantum algorithms. VQMC overcomes the curse of dimensionality by performing alternating steps of Monte Carlo sampling from a parametrized quantum state followed by gradient-based optimization. While VQMC has been applied to solve high-dimensional problems, it is known to be difficult to parallelize, primarily owing to the Markov Chain Monte Carlo (MCMC) sampling step. In this work, we explore the scalability of VQMC when autoregressive models, with exact sampling, are used in place of MCMC. This approach can exploit distributed-memory, shared-memory and/or GPU parallelism in the sampling task without any bottlenecks. In particular, we demonstrate the GPU-scalability of VQMC for solving up to ten-thousand dimensional combinatorial optimization problems.

Quantum generative models use the intrinsic probabilistic nature of quantum mechanics to learn and reproduce complex probability distributions. In this paper, we present an implementation of a 3-qubit quantum circuit Born machine trained to model a 3-bit Gaussian distribution using a Kullback-Leibler (KL) divergence loss and parameter-shift gradient optimization. The variational quantum circuit consists of layers of parameterized rotations and entangling gates, and is optimized such that the Born rule output distribution closely matches the target distribution. We detail the mathematical formulation of the model distribution, the KL divergence cost function, and the parameter-shift rule for gradient evaluation. Training results on a statevector simulator show that the KL divergence is minimized to near zero, and the final generated distribution aligns quantitatively with the target probabilities. We analyze the convergence behavior and discuss the implications for scalability and quantum advantage. Our results demonstrate the feasibility of small-scale quantum generative learning and provide insight into the training dynamics of quantum circuit models.

We propose a quantum version of a generative diffusion model. In this algorithm, artificial neural networks are replaced with parameterized quantum circuits, in order to directly generate quantum states. We present both a full quantum and a latent quantum version of the algorithm; we also present a conditioned version of these models. The models' performances have been evaluated using quantitative metrics complemented by qualitative assessments. An implementation of a simplified version of the algorithm has been executed on real NISQ quantum hardware.

Physics-informed neural networks (PINNs) have emerged as a powerful paradigm for solving partial differential equations (PDEs) by embedding physical laws directly into neural network training. However, solving high-fidelity PDEs remains computationally prohibitive, particularly for parametric systems requiring multiple evaluations across varying parameter configurations. This paper presents MF-BPINN, a novel multi-fidelity framework that synergistically combines physics-informed neural networks with Bayesian uncertainty quantification and adaptive residual learning. Our approach leverages abundant low-fidelity simulations alongside sparse high-fidelity data through a hierarchical neural architecture that learns nonlinear correlations across fidelity levels. We introduce an adaptive residual network with learnable gating mechanisms that dynamically balances linear and nonlinear fidelity discrepancies. Furthermore, we develop a rigorous Bayesian framework employing Hamiltonian Monte Carlo.

The Sachdev-Ye-Kitaev (SYK) model, known for its strong quantum correlations and chaotic behavior, serves as a key platform for quantum gravity studies. However, variationally preparing thermal states on near-term quantum processors for large systems (N>12, where N is the number of Majorana fermions) presents a significant challenge due to the rapid growth in the complexity of parameterized quantum circuits. This paper addresses this challenge by integrating reinforcement learning (RL) with convolutional neural networks, employing an iterative approach to optimize the quantum circuit and its parameters. The refinement process is guided by a composite reward signal derived from entropy and the expectation values of the SYK Hamiltonian. This approach reduces the number of CNOT gates by two orders of magnitude for systems Ngeq12 compared to traditional methods like first-order Trotterization. We demonstrate the effectiveness of the RL framework in both noiseless and noisy quantum hardware environments, maintaining high accuracy in thermal state preparation. This work advances a scalable, RL-based framework with applications for quantum gravity studies and out-of-time-ordered thermal correlators computation in quantum many-body systems on near-term quantum hardware. The code is available at https://github.com/Aqasch/solving_SYK_model_with_RL.

In recent years, machine learning models like DALL-E, Craiyon, and Stable Diffusion have gained significant attention for their ability to generate high-resolution images from concise descriptions. Concurrently, quantum computing is showing promising advances, especially with quantum machine learning which capitalizes on quantum mechanics to meet the increasing computational requirements of traditional machine learning algorithms. This paper explores the integration of quantum machine learning and variational quantum circuits to augment the efficacy of diffusion-based image generation models. Specifically, we address two challenges of classical diffusion models: their low sampling speed and the extensive parameter requirements. We introduce two quantum diffusion models and benchmark their capabilities against their classical counterparts using MNIST digits, Fashion MNIST, and CIFAR-10. Our models surpass the classical models with similar parameter counts in terms of performance metrics FID, SSIM, and PSNR. Moreover, we introduce a consistency model unitary single sampling architecture that combines the diffusion procedure into a single step, enabling a fast one-step image generation.

In this work, we address the problem of automating quantum variational machine learning. We develop a multi-locality parallelizable search algorithm, called MUSE, to find the initial points and the sets of parameters that achieve the best performance for quantum variational circuit learning. Simulations with five real-world classification datasets indicate that on average, MUSE improves the detection accuracy of quantum variational classifiers 2.3 times with respect to the observed lowest scores. Moreover, when applied to two real-world regression datasets, MUSE improves the quality of the predictions from negative coefficients of determination to positive ones. Furthermore, the classification and regression scores of the quantum variational models trained with MUSE are on par with the classical counterparts.

Quantum many-body physics simulation has important impacts on understanding fundamental science and has applications to quantum materials design and quantum technology. However, due to the exponentially growing size of the Hilbert space with respect to the particle number, a direct simulation is intractable. While representing quantum states with tensor networks and neural networks are the two state-of-the-art methods for approximate simulations, each has its own limitations in terms of expressivity and inductive bias. To address these challenges, we develop a novel architecture, Autoregressive Neural TensorNet (ANTN), which bridges tensor networks and autoregressive neural networks. We show that Autoregressive Neural TensorNet parameterizes normalized wavefunctions, allows for exact sampling, generalizes the expressivity of tensor networks and autoregressive neural networks, and inherits a variety of symmetries from autoregressive neural networks. We demonstrate our approach on quantum state learning as well as finding the ground state of the challenging 2D J_1-J_2 Heisenberg model with different systems sizes and coupling parameters, outperforming both tensor networks and autoregressive neural networks. Our work opens up new opportunities for scientific simulations of quantum many-body physics and quantum technology.

Recently, partial Bayesian neural networks (pBNNs), which only consider a subset of the parameters to be stochastic, were shown to perform competitively with full Bayesian neural networks. However, pBNNs are often multi-modal in the latent-variable space and thus challenging to approximate with parametric models. To address this problem, we propose an efficient sampling-based training strategy, wherein the training of a pBNN is formulated as simulating a Feynman--Kac model. We then describe variations of sequential Monte Carlo samplers that allow us to simultaneously estimate the parameters and the latent posterior distribution of this model at a tractable computational cost. We show on various synthetic and real-world datasets that our proposed training scheme outperforms the state of the art in terms of predictive performance.

Strong correlation brings a rich array of emergent phenomena, as well as a daunting challenge to theoretical physics study. In condensed matter physics, the fractional quantum Hall effect is a prominent example of strong correlation, with Landau level mixing being one of the most challenging aspects to address using traditional computational methods. Deep learning real-space neural network wavefunction methods have emerged as promising architectures to describe electron correlations in molecules and materials, but their power has not been fully tested for exotic quantum states. In this work, we employ real-space neural network wavefunction techniques to investigate fractional quantum Hall systems. On both 1/3 and 2/5 filling systems, we achieve energies consistently lower than exact diagonalization results which only consider the lowest Landau level. We also demonstrate that the real-space neural network wavefunction can naturally capture the extent of Landau level mixing up to a very high level, overcoming the limitations of traditional methods. Our work underscores the potential of neural networks for future studies of strongly correlated systems and opens new avenues for exploring the rich physics of the fractional quantum Hall effect.

Quantum neural networks (QNNs) have emerged as a leading strategy to establish applications in machine learning, chemistry, and optimization. While the applications of QNN have been widely investigated, its theoretical foundation remains less understood. In this paper, we formulate a theoretical framework for the expressive ability of data re-uploading quantum neural networks that consist of interleaved encoding circuit blocks and trainable circuit blocks. First, we prove that single-qubit quantum neural networks can approximate any univariate function by mapping the model to a partial Fourier series. We in particular establish the exact correlations between the parameters of the trainable gates and the Fourier coefficients, resolving an open problem on the universal approximation property of QNN. Second, we discuss the limitations of single-qubit native QNNs on approximating multivariate functions by analyzing the frequency spectrum and the flexibility of Fourier coefficients. We further demonstrate the expressivity and limitations of single-qubit native QNNs via numerical experiments. We believe these results would improve our understanding of QNNs and provide a helpful guideline for designing powerful QNNs for machine learning tasks.

Machine learning and quantum computing are two technologies each with the potential for altering how computation is performed to address previously untenable problems. Kernel methods for machine learning are ubiquitous for pattern recognition, with support vector machines (SVMs) being the most well-known method for classification problems. However, there are limitations to the successful solution to such problems when the feature space becomes large, and the kernel functions become computationally expensive to estimate. A core element to computational speed-ups afforded by quantum algorithms is the exploitation of an exponentially large quantum state space through controllable entanglement and interference. Here, we propose and experimentally implement two novel methods on a superconducting processor. Both methods represent the feature space of a classification problem by a quantum state, taking advantage of the large dimensionality of quantum Hilbert space to obtain an enhanced solution. One method, the quantum variational classifier builds on [1,2] and operates through using a variational quantum circuit to classify a training set in direct analogy to conventional SVMs. In the second, a quantum kernel estimator, we estimate the kernel function and optimize the classifier directly. The two methods present a new class of tools for exploring the applications of noisy intermediate scale quantum computers [3] to machine learning.

Symmetries such as gauge invariance and anyonic symmetry play a crucial role in quantum many-body physics. We develop a general approach to constructing gauge invariant or anyonic symmetric autoregressive neural network quantum states, including a wide range of architectures such as Transformer and recurrent neural network (RNN), for quantum lattice models. These networks can be efficiently sampled and explicitly obey gauge symmetries or anyonic constraint. We prove that our methods can provide exact representation for the ground and excited states of the 2D and 3D toric codes, and the X-cube fracton model. We variationally optimize our symmetry incorporated autoregressive neural networks for ground states as well as real-time dynamics for a variety of models. We simulate the dynamics and the ground states of the quantum link model of U(1) lattice gauge theory, obtain the phase diagram for the 2D Z_2 gauge theory, determine the phase transition and the central charge of the SU(2)_3 anyonic chain, and also compute the ground state energy of the SU(2) invariant Heisenberg spin chain. Our approach provides powerful tools for exploring condensed matter physics, high energy physics and quantum information science.

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational quantum learning models to predict potential energy surfaces and atomic forces from ab initio training data. However, the trainability and scalability of such models are still limited, due to both theoretical and practical barriers. Inspired by recent developments in geometric classical and quantum machine learning, here we design quantum neural networks that explicitly incorporate, as a data-inspired prior, an extensive set of physically relevant symmetries. We find that our invariant quantum learning models outperform their more generic counterparts on individual molecules of growing complexity. Furthermore, we study a water dimer as a minimal example of a system with multiple components, showcasing the versatility of our proposed approach and opening the way towards larger simulations. Our results suggest that molecular force fields generation can significantly profit from leveraging the framework of geometric quantum machine learning, and that chemical systems represent, in fact, an interesting and rich playground for the development and application of advanced quantum machine learning tools.

Neural quantum states (NQS) have emerged as a powerful tool for approximating quantum wavefunctions using deep learning. While these models achieve remarkable accuracy, understanding how they encode physical information remains an open challenge. In this work, we introduce adiabatic fine-tuning, a scheme that trains NQS across a phase diagram, leading to strongly correlated weight representations across different models. This correlation in weight space enables the detection of phase transitions in quantum systems by analyzing the trained network weights alone. We validate our approach on the transverse field Ising model and the J1-J2 Heisenberg model, demonstrating that phase transitions manifest as distinct structures in weight space. Our results establish a connection between physical phase transitions and the geometry of neural network parameters, opening new directions for the interpretability of machine learning models in physics.

Recent developments in quantum computing and machine learning have propelled the interdisciplinary study of quantum machine learning. Sequential modeling is an important task with high scientific and commercial value. Existing VQC or QNN-based methods require significant computational resources to perform the gradient-based optimization of a larger number of quantum circuit parameters. The major drawback is that such quantum gradient calculation requires a large amount of circuit evaluation, posing challenges in current near-term quantum hardware and simulation software. In this work, we approach sequential modeling by applying a reservoir computing (RC) framework to quantum recurrent neural networks (QRNN-RC) that are based on classical RNN, LSTM and GRU. The main idea to this RC approach is that the QRNN with randomly initialized weights is treated as a dynamical system and only the final classical linear layer is trained. Our numerical simulations show that the QRNN-RC can reach results comparable to fully trained QRNN models for several function approximation and time series prediction tasks. Since the QRNN training complexity is significantly reduced, the proposed model trains notably faster. In this work we also compare to corresponding classical RNN-based RC implementations and show that the quantum version learns faster by requiring fewer training epochs in most cases. Our results demonstrate a new possibility to utilize quantum neural network for sequential modeling with greater quantum hardware efficiency, an important design consideration for noisy intermediate-scale quantum (NISQ) computers.

In this paper, we have studied the performance and role of local optimizers in quantum variational circuits. We studied the performance of the two most popular optimizers and compared their results with some popular classical machine learning algorithms. The classical algorithms we used in our study are support vector machine (SVM), gradient boosting (GB), and random forest (RF). These were compared with a variational quantum classifier (VQC) using two sets of local optimizers viz AQGD and COBYLA. For experimenting with VQC, IBM Quantum Experience and IBM Qiskit was used while for classical machine learning models, sci-kit learn was used. The results show that machine learning on noisy immediate scale quantum machines can produce comparable results as on classical machines. For our experiments, we have used a popular restaurant sentiment analysis dataset. The extracted features from this dataset and then after applying PCA reduced the feature set into 5 features. Quantum ML models were trained using 100 epochs and 150 epochs on using EfficientSU2 variational circuit. Overall, four Quantum ML models were trained and three Classical ML models were trained. The performance of the trained models was evaluated using standard evaluation measures viz, Accuracy, Precision, Recall, F-Score. In all the cases AQGD optimizer-based model with 100 Epochs performed better than all other models. It produced an accuracy of 77% and an F-Score of 0.785 which were highest across all the trained models.

We generalize the Hamiltonian Monte Carlo algorithm with a stack of neural network layers and evaluate its ability to sample from different topologies in a two dimensional lattice gauge theory. We demonstrate that our model is able to successfully mix between modes of different topologies, significantly reducing the computational cost required to generated independent gauge field configurations. Our implementation is available at https://github.com/saforem2/l2hmc-qcd .

Classical reinforcement learning (RL) has generated excellent results in different regions; however, its sample inefficiency remains a critical issue. In this paper, we provide concrete numerical evidence that the sample efficiency (the speed of convergence) of quantum RL could be better than that of classical RL, and for achieving comparable learning performance, quantum RL could use much (at least one order of magnitude) fewer trainable parameters than classical RL. Specifically, we employ the popular benchmarking environments of RL in the OpenAI Gym, and show that our quantum RL agent converges faster than classical fully-connected neural networks (FCNs) in the tasks of CartPole and Acrobot under the same optimization process. We also successfully train the first quantum RL agent that can complete the task of LunarLander in the OpenAI Gym. Our quantum RL agent only requires a single-qubit-based variational quantum circuit without entangling gates, followed by a classical neural network (NN) to post-process the measurement output. Finally, we could accomplish the aforementioned tasks on the real IBM quantum machines. To the best of our knowledge, none of the earlier quantum RL agents could do that.

Quantum algorithms based on variational approaches are one of the most promising methods to construct quantum solutions and have found a myriad of applications in the last few years. Despite the adaptability and simplicity, their scalability and the selection of suitable ans\"atzs remain key challenges. In this work, we report an algorithmic framework based on nested Monte-Carlo Tree Search (MCTS) coupled with the combinatorial multi-armed bandit (CMAB) model for the automated design of quantum circuits. Through numerical experiments, we demonstrated our algorithm applied to various kinds of problems, including the ground energy problem in quantum chemistry, quantum optimisation on a graph, solving systems of linear equations, and finding encoding circuit for quantum error detection codes. Compared to the existing approaches, the results indicate that our circuit design algorithm can explore larger search spaces and optimise quantum circuits for larger systems, showing both versatility and scalability.

In this paper, we propose a probabilistic physics-guided framework, termed Physics-guided Deep Markov Model (PgDMM). The framework targets the inference of the characteristics and latent structure of nonlinear dynamical systems from measurement data, where exact inference of latent variables is typically intractable. A recently surfaced option pertains to leveraging variational inference to perform approximate inference. In such a scheme, transition and emission functions of the system are parameterized via feed-forward neural networks (deep generative models). However, due to the generalized and highly versatile formulation of neural network functions, the learned latent space often lacks physical interpretation and structured representation. To address this, we bridge physics-based state space models with Deep Markov Models, thus delivering a hybrid modeling framework for unsupervised learning and identification of nonlinear dynamical systems. The proposed framework takes advantage of the expressive power of deep learning, while retaining the driving physics of the dynamical system by imposing physics-driven restrictions on the side of the latent space. We demonstrate the benefits of such a fusion in terms of achieving improved performance on illustrative simulation examples and experimental case studies of nonlinear systems. Our results indicate that the physics-based models involved in the employed transition and emission functions essentially enforce a more structured and physically interpretable latent space, which is essential for enhancing and generalizing the predictive capabilities of deep learning-based models.

Energy-Based Models (EBMs) have emerged as a powerful framework in the realm of generative modeling, offering a unique perspective that aligns closely with principles of statistical mechanics. This review aims to provide physicists with a comprehensive understanding of EBMs, delineating their connection to other generative models such as Generative Adversarial Networks (GANs), Variational Autoencoders (VAEs), and Normalizing Flows. We explore the sampling techniques crucial for EBMs, including Markov Chain Monte Carlo (MCMC) methods, and draw parallels between EBM concepts and statistical mechanics, highlighting the significance of energy functions and partition functions. Furthermore, we delve into state-of-the-art training methodologies for EBMs, covering recent advancements and their implications for enhanced model performance and efficiency. This review is designed to clarify the often complex interconnections between these models, which can be challenging due to the diverse communities working on the topic.

Bayesian neural networks (BNNs) augment deep networks with uncertainty quantification by Bayesian treatment of the network weights. However, such models face the challenge of Bayesian inference in a high-dimensional and usually over-parameterized space. This paper investigates a new line of Bayesian deep learning by performing Bayesian inference on network structure. Instead of building structure from scratch inefficiently, we draw inspirations from neural architecture search to represent the network structure. We then develop an efficient stochastic variational inference approach which unifies the learning of both network structure and weights. Empirically, our method exhibits competitive predictive performance while preserving the benefits of Bayesian principles across challenging scenarios. We also provide convincing experimental justification for our modeling choice.

Variational quantum circuits (VQCs) built upon noisy intermediate-scale quantum (NISQ) hardware, in conjunction with classical processing, constitute a promising architecture for quantum simulations, classical optimization, and machine learning. However, the required VQC depth to demonstrate a quantum advantage over classical schemes is beyond the reach of available NISQ devices. Supervised learning assisted by an entangled sensor network (SLAEN) is a distinct paradigm that harnesses VQCs trained by classical machine-learning algorithms to tailor multipartite entanglement shared by sensors for solving practically useful data-processing problems. Here, we report the first experimental demonstration of SLAEN and show an entanglement-enabled reduction in the error probability for classification of multidimensional radio-frequency signals. Our work paves a new route for quantum-enhanced data processing and its applications in the NISQ era.

The nexus of quantum computing and machine learning - quantum machine learning - offers the potential for significant advancements in chemistry. This review specifically explores the potential of quantum neural networks on gate-based quantum computers within the context of drug discovery. We discuss the theoretical foundations of quantum machine learning, including data encoding, variational quantum circuits, and hybrid quantum-classical approaches. Applications to drug discovery are highlighted, including molecular property prediction and molecular generation. We provide a balanced perspective, emphasizing both the potential benefits and the challenges that must be addressed.

Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface. However, these networks can only solve different spatial arrangements of the same set of atoms. To overcome this limitation, we present Graph-learned orbital embeddings (Globe), a neural network-based reparametrization method that can adapt neural wave functions to different molecules. Globe learns representations of local electronic structures that generalize across molecules via spatial message passing by connecting molecular orbitals to covalent bonds. Further, we propose a size-consistent wave function Ansatz, the Molecular orbital network (Moon), tailored to jointly solve Schr\"odinger equations of different molecules. In our experiments, we find Moon converging in 4.5 times fewer steps to similar accuracy as previous methods or to lower energies given the same time. Further, our analysis shows that Moon's energy estimate scales additively with increased system sizes, unlike previous work where we observe divergence. In both computational chemistry and machine learning, we are the first to demonstrate that a single wave function can solve the Schr\"odinger equation of molecules with different atoms jointly.

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in graphs such as large conjugated molecules, and social networks due to oversmoothing and oversquashing. Although Spectral GNNs and traditional neural networks such as recurrent neural networks and transformers mitigate these challenges, they often lack generalizability, or fail to capture detailed structural relationships or symmetries in the data. To address these concerns, we introduce Matrix Function Neural Networks (MFNs), a novel architecture that parameterizes non-local interactions through analytic matrix equivariant functions. Employing resolvent expansions offers a straightforward implementation and the potential for linear scaling with system size. The MFN architecture achieves stateof-the-art performance in standard graph benchmarks, such as the ZINC and TU datasets, and is able to capture intricate non-local interactions in quantum systems, paving the way to new state-of-the-art force fields.

Neural operators, as a powerful approximation to the non-linear operators between infinite-dimensional function spaces, have proved to be promising in accelerating the solution of partial differential equations (PDE). However, it requires a large amount of simulated data, which can be costly to collect. This can be avoided by learning physics from the physics-constrained loss, which we refer to it as mean squared residual (MSR) loss constructed by the discretized PDE. We investigate the physical information in the MSR loss, which we called long-range entanglements, and identify the challenge that the neural network requires the capacity to model the long-range entanglements in the spatial domain of the PDE, whose patterns vary in different PDEs. To tackle the challenge, we propose LordNet, a tunable and efficient neural network for modeling various entanglements. Inspired by the traditional solvers, LordNet models the long-range entanglements with a series of matrix multiplications, which can be seen as the low-rank approximation to the general fully-connected layers and extracts the dominant pattern with reduced computational cost. The experiments on solving Poisson's equation and (2D and 3D) Navier-Stokes equation demonstrate that the long-range entanglements from the MSR loss can be well modeled by the LordNet, yielding better accuracy and generalization ability than other neural networks. The results show that the Lordnet can be 40times faster than traditional PDE solvers. In addition, LordNet outperforms other modern neural network architectures in accuracy and efficiency with the smallest parameter size.

We present a novel variational framework for performing inference in (neural) stochastic differential equations (SDEs) driven by Markov-approximate fractional Brownian motion (fBM). SDEs offer a versatile tool for modeling real-world continuous-time dynamic systems with inherent noise and randomness. Combining SDEs with the powerful inference capabilities of variational methods, enables the learning of representative function distributions through stochastic gradient descent. However, conventional SDEs typically assume the underlying noise to follow a Brownian motion (BM), which hinders their ability to capture long-term dependencies. In contrast, fractional Brownian motion (fBM) extends BM to encompass non-Markovian dynamics, but existing methods for inferring fBM parameters are either computationally demanding or statistically inefficient. In this paper, building upon the Markov approximation of fBM, we derive the evidence lower bound essential for efficient variational inference of posterior path measures, drawing from the well-established field of stochastic analysis. Additionally, we provide a closed-form expression to determine optimal approximation coefficients. Furthermore, we propose the use of neural networks to learn the drift, diffusion and control terms within our variational posterior, leading to the variational training of neural-SDEs. In this framework, we also optimize the Hurst index, governing the nature of our fractional noise. Beyond validation on synthetic data, we contribute a novel architecture for variational latent video prediction,-an approach that, to the best of our knowledge, enables the first variational neural-SDE application to video perception.

Artificial Intelligence (AI), with its multiplier effect and wide applications in multiple areas, could potentially be an important application of quantum computing. Since modern AI systems are often built on neural networks, the design of quantum neural networks becomes a key challenge in integrating quantum computing into AI. To provide a more fine-grained characterisation of the impact of quantum components on the performance of neural networks, we propose a framework where classical neural network layers are gradually replaced by quantum layers that have the same type of input and output while keeping the flow of information between layers unchanged, different from most current research in quantum neural network, which favours an end-to-end quantum model. We start with a simple three-layer classical neural network without any normalisation layers or activation functions, and gradually change the classical layers to the corresponding quantum versions. We conduct numerical experiments on image classification datasets such as the MNIST, FashionMNIST and CIFAR-10 datasets to demonstrate the change of performance brought by the systematic introduction of quantum components. Through this framework, our research sheds new light on the design of future quantum neural network models where it could be more favourable to search for methods and frameworks that harness the advantages from both the classical and quantum worlds.

This paper presents a hybrid quantum-classical machine learning model for classification tasks, integrating a 4-qubit quantum circuit with a classical neural network. The quantum circuit is designed to encode the features of the Iris dataset using angle embedding and entangling gates, thereby capturing complex feature relationships that are difficult for classical models alone. The model, which we term a Quantum Convolutional Neural Network (QCNN), was trained over 20 epochs, achieving a perfect 100% accuracy on the Iris dataset test set on 16 epoch. Our results demonstrate the potential of quantum-enhanced models in supervised learning tasks, particularly in efficiently encoding and processing data using quantum resources. We detail the quantum circuit design, parameterized gate selection, and the integration of the quantum layer with classical neural network components. This work contributes to the growing body of research on hybrid quantum-classical models and their applicability to real-world datasets.

Markov jump processes are continuous-time stochastic processes with a wide range of applications in both natural and social sciences. Despite their widespread use, inference in these models is highly non-trivial and typically proceeds via either Monte Carlo or expectation-maximization methods. In this work we introduce an alternative, variational inference algorithm for Markov jump processes which relies on neural ordinary differential equations, and is trainable via back-propagation. Our methodology learns neural, continuous-time representations of the observed data, that are used to approximate the initial distribution and time-dependent transition probability rates of the posterior Markov jump process. The time-independent rates of the prior process are in contrast trained akin to generative adversarial networks. We test our approach on synthetic data sampled from ground-truth Markov jump processes, experimental switching ion channel data and molecular dynamics simulations. Source code to reproduce our experiments is available online.

Integrating first-order logic constraints (FOLCs) with neural networks is a crucial but challenging problem since it involves modeling intricate correlations to satisfy the constraints. This paper proposes a novel neural layer, LogicMP, whose layers perform mean-field variational inference over an MLN. It can be plugged into any off-the-shelf neural network to encode FOLCs while retaining modularity and efficiency. By exploiting the structure and symmetries in MLNs, we theoretically demonstrate that our well-designed, efficient mean-field iterations effectively mitigate the difficulty of MLN inference, reducing the inference from sequential calculation to a series of parallel tensor operations. Empirical results in three kinds of tasks over graphs, images, and text show that LogicMP outperforms advanced competitors in both performance and efficiency.

In variational inference, the benefits of Bayesian models rely on accurately capturing the true posterior distribution. We propose using neural samplers that specify implicit distributions, which are well-suited for approximating complex multimodal and correlated posteriors in high-dimensional spaces. Our approach introduces novel bounds for approximate inference using implicit distributions by locally linearising the neural sampler. This is distinct from existing methods that rely on additional discriminator networks and unstable adversarial objectives. Furthermore, we present a new sampler architecture that, for the first time, enables implicit distributions over tens of millions of latent variables, addressing computational concerns by using differentiable numerical approximations. We empirically show that our method is capable of recovering correlations across layers in large Bayesian neural networks, a property that is crucial for a network's performance but notoriously challenging to achieve. To the best of our knowledge, no other method has been shown to accomplish this task for such large models. Through experiments in downstream tasks, we demonstrate that our expressive posteriors outperform state-of-the-art uncertainty quantification methods, validating the effectiveness of our training algorithm and the quality of the learned implicit approximation.

We introduce a quantum neural network, QNN, that can represent labeled data, classical or quantum, and be trained by supervised learning. The quantum circuit consists of a sequence of parameter dependent unitary transformations which acts on an input quantum state. For binary classification a single Pauli operator is measured on a designated readout qubit. The measured output is the quantum neural network's predictor of the binary label of the input state. First we look at classifying classical data sets which consist of n-bit strings with binary labels. The input quantum state is an n-bit computational basis state corresponding to a sample string. We show how to design a circuit made from two qubit unitaries that can correctly represent the label of any Boolean function of n bits. For certain label functions the circuit is exponentially long. We introduce parameter dependent unitaries that can be adapted by supervised learning of labeled data. We study an example of real world data consisting of downsampled images of handwritten digits each of which has been labeled as one of two distinct digits. We show through classical simulation that parameters can be found that allow the QNN to learn to correctly distinguish the two data sets. We then discuss presenting the data as quantum superpositions of computational basis states corresponding to different label values. Here we show through simulation that learning is possible. We consider using our QNN to learn the label of a general quantum state. By example we show that this can be done. Our work is exploratory and relies on the classical simulation of small quantum systems. The QNN proposed here was designed with near-term quantum processors in mind. Therefore it will be possible to run this QNN on a near term gate model quantum computer where its power can be explored beyond what can be explored with simulation.

Quantum machine learning implemented by variational quantum circuits (VQCs) is considered a promising concept for the noisy intermediate-scale quantum computing era. Focusing on applications in quantum reinforcement learning, we propose a specific action decoding procedure for a quantum policy gradient approach. We introduce a novel quality measure that enables us to optimize the classical post-processing required for action selection, inspired by local and global quantum measurements. The resulting algorithm demonstrates a significant performance improvement in several benchmark environments. With this technique, we successfully execute a full training routine on a 5-qubit hardware device. Our method introduces only negligible classical overhead and has the potential to improve VQC-based algorithms beyond the field of quantum reinforcement learning.

Unsupervised representation learning presents new opportunities for advancing Quantum Architecture Search (QAS) on Noisy Intermediate-Scale Quantum (NISQ) devices. QAS is designed to optimize quantum circuits for Variational Quantum Algorithms (VQAs). Most QAS algorithms tightly couple the search space and search algorithm, typically requiring the evaluation of numerous quantum circuits, resulting in high computational costs and limiting scalability to larger quantum circuits. Predictor-based QAS algorithms mitigate this issue by estimating circuit performance based on structure or embedding. However, these methods often demand time-intensive labeling to optimize gate parameters across many circuits, which is crucial for training accurate predictors. Inspired by the classical neural architecture search algorithm Arch2vec, we investigate the potential of unsupervised representation learning for QAS without relying on predictors. Our framework decouples unsupervised architecture representation learning from the search process, enabling the learned representations to be applied across various downstream tasks. Additionally, it integrates an improved quantum circuit graph encoding scheme, addressing the limitations of existing representations and enhancing search efficiency. This predictor-free approach removes the need for large labeled datasets. During the search, we employ REINFORCE and Bayesian Optimization to explore the latent representation space and compare their performance against baseline methods. Our results demonstrate that the framework efficiently identifies high-performing quantum circuits with fewer search iterations.

Image classification, a pivotal task in multiple industries, faces computational challenges due to the burgeoning volume of visual data. This research addresses these challenges by introducing two quantum machine learning models that leverage the principles of quantum mechanics for effective computations. Our first model, a hybrid quantum neural network with parallel quantum circuits, enables the execution of computations even in the noisy intermediate-scale quantum era, where circuits with a large number of qubits are currently infeasible. This model demonstrated a record-breaking classification accuracy of 99.21% on the full MNIST dataset, surpassing the performance of known quantum-classical models, while having eight times fewer parameters than its classical counterpart. Also, the results of testing this hybrid model on a Medical MNIST (classification accuracy over 99%), and on CIFAR-10 (classification accuracy over 82%), can serve as evidence of the generalizability of the model and highlights the efficiency of quantum layers in distinguishing common features of input data. Our second model introduces a hybrid quantum neural network with a Quanvolutional layer, reducing image resolution via a convolution process. The model matches the performance of its classical counterpart, having four times fewer trainable parameters, and outperforms a classical model with equal weight parameters. These models represent advancements in quantum machine learning research and illuminate the path towards more accurate image classification systems.

Stochastic gradient Markov Chain Monte Carlo (SGMCMC) is considered the gold standard for Bayesian inference in large-scale models, such as Bayesian neural networks. Since practitioners face speed versus accuracy tradeoffs in these models, variational inference (VI) is often the preferable option. Unfortunately, VI makes strong assumptions on both the factorization and functional form of the posterior. In this work, we propose a new non-parametric variational approximation that makes no assumptions about the approximate posterior's functional form and allows practitioners to specify the exact dependencies the algorithm should respect or break. The approach relies on a new Langevin-type algorithm that operates on a modified energy function, where parts of the latent variables are averaged over samples from earlier iterations of the Markov chain. This way, statistical dependencies can be broken in a controlled way, allowing the chain to mix faster. This scheme can be further modified in a "dropout" manner, leading to even more scalability. We test our scheme for ResNet-20 on CIFAR-10, SVHN, and FMNIST. In all cases, we find improvements in convergence speed and/or final accuracy compared to SG-MCMC and VI.

Fast Weight Programmers (FWPs) encode temporal dependencies through dynamically updated parameters rather than recurrent hidden states. Quantum FWPs (QFWPs) extend this idea with variational quantum circuits (VQCs), but existing implementations rely on multi-qubit architectures that are difficult to scale on noisy intermediate-scale quantum (NISQ) devices and expensive to simulate classically. We propose gated QKAN-FWP, a fast-weight framework that integrates FWP with Quantum-inspired Kolmogorov-Arnold Network (QKAN) using single-qubit data re-uploading circuits as learnable nonlinear activation, known as DatA Re-Uploading ActivatioN (DARUAN). We further introduce a scalar-gated fast-weight update rule that stabilizes parameter evolution, supported by a theoretical analysis of its adaptive memory kernel, geometric boundedness, and parallelizable gradient paths. We evaluate the framework across time-series benchmarks, MiniGrid reinforcement learning, and highlight real-world solar cycle forecasting as our main practical result. In the long-horizon setting with 528-month input window and 132-month forecast horizon, our 12.5k-parameter model achieves lower scaled Mean Square Error (MSE), peak amplitude error, and peak timing error than a suite of classical recurrent baselines with up to 13x more parameters, including Long Short-Term Memory (LSTM) networks (25.9k-89.1k parameters), WaveNet-LSTM (167k), Vanilla recurrent neural network (11.5k), and a Modified Echo State Network (132k). To validate NISQ compatibility, we further deploy the trained fast programmer on IonQ and IBM Quantum processors, recovering forecasting accuracy within 0.1% relative MSE of the noiseless simulator at 1024 shots. These results position gated QKAN-FWP as a scalable, parameter-efficient, and NISQ-compatible approach to quantum-inspired sequence modeling.

This paper focuses on the construction of a general parametric model that can be implemented executing multiple swap tests over few qubits and applying a suitable measurement protocol. The model turns out to be equivalent to a two-layer feedforward neural network which can be realized combining small quantum modules. The advantages and the perspectives of the proposed quantum method are discussed.

Quantum Machine Learning (QML) has surfaced as a pioneering framework addressing sequential control tasks and time-series modeling. It has demonstrated empirical quantum advantages notably within domains such as Reinforcement Learning (RL) and time-series prediction. A significant advancement lies in Quantum Recurrent Neural Networks (QRNNs), specifically tailored for memory-intensive tasks encompassing partially observable environments and non-linear time-series prediction. Nevertheless, QRNN-based models encounter challenges, notably prolonged training duration stemming from the necessity to compute quantum gradients using backpropagation-through-time (BPTT). This predicament exacerbates when executing the complete model on quantum devices, primarily due to the substantial demand for circuit evaluation arising from the parameter-shift rule. This paper introduces the Quantum Fast Weight Programmers (QFWP) as a solution to the temporal or sequential learning challenge. The QFWP leverages a classical neural network (referred to as the 'slow programmer') functioning as a quantum programmer to swiftly modify the parameters of a variational quantum circuit (termed the 'fast programmer'). Instead of completely overwriting the fast programmer at each time-step, the slow programmer generates parameter changes or updates for the quantum circuit parameters. This approach enables the fast programmer to incorporate past observations or information. Notably, the proposed QFWP model achieves learning of temporal dependencies without necessitating the use of quantum recurrent neural networks. Numerical simulations conducted in this study showcase the efficacy of the proposed QFWP model in both time-series prediction and RL tasks. The model exhibits performance levels either comparable to or surpassing those achieved by QLSTM-based models.

Neural networks are a commonly used approach to replace physical models with computationally cheap surrogates. Parametric uncertainty quantification can be included in training, assuming that an accurate prior distribution of the model parameters is available. Here we study the common opposite situation, where direct screening or random sampling of model parameters leads to exhaustive training times and evaluations at unphysical parameter values. Our solution is to decouple uncertainty quantification from network architecture. Instead of sampling network weights, we introduce the model-parameter distribution as an input to network training via Markov chain Monte Carlo (MCMC). In this way, the surrogate achieves the same uncertainty quantification as the underlying physical model, but with substantially reduced computation time. The approach is fully agnostic with respect to the neural network choice. In our examples, we present a quantile emulator for prediction and a novel autoencoder-based ODE network emulator that can flexibly estimate different trajectory paths corresponding to different ODE model parameters. Moreover, we present a mathematical analysis that provides a transparent way to relate potential performance loss to measurable distribution mismatch.

In this research, we explore the integration of quantum computing with classical machine learning for image classification tasks, specifically focusing on the MNIST dataset. We propose a hybrid quantum-classical approach that leverages the strengths of both paradigms. The process begins with preprocessing the MNIST dataset, normalizing the pixel values, and reshaping the images into vectors. An autoencoder compresses these 784-dimensional vectors into a 64-dimensional latent space, effectively reducing the data's dimensionality while preserving essential features. These compressed features are then processed using a quantum circuit implemented on a 5-qubit system. The quantum circuit applies rotation gates based on the feature values, followed by Hadamard and CNOT gates to entangle the qubits, and measurements are taken to generate quantum outcomes. These outcomes serve as input for a classical neural network designed to classify the MNIST digits. The classical neural network comprises multiple dense layers with batch normalization and dropout to enhance generalization and performance. We evaluate the performance of this hybrid model and compare it with a purely classical approach. The experimental results indicate that while the hybrid model demonstrates the feasibility of integrating quantum computing with classical techniques, the accuracy of the final model, trained on quantum outcomes, is currently lower than the classical model trained on compressed features. This research highlights the potential of quantum computing in machine learning, though further optimization and advanced quantum algorithms are necessary to achieve superior performance.

The dot product attention mechanism, originally designed for natural language processing tasks, is a cornerstone of modern Transformers. It adeptly captures semantic relationships between word pairs in sentences by computing a similarity overlap between queries and keys. In this work, we explore the suitability of Transformers, focusing on their attention mechanisms, in the specific domain of the parametrization of variational wave functions to approximate ground states of quantum many-body spin Hamiltonians. Specifically, we perform numerical simulations on the two-dimensional J_1-J_2 Heisenberg model, a common benchmark in the field of quantum many-body systems on lattice. By comparing the performance of standard attention mechanisms with a simplified version that excludes queries and keys, relying solely on positions, we achieve competitive results while reducing computational cost and parameter usage. Furthermore, through the analysis of the attention maps generated by standard attention mechanisms, we show that the attention weights become effectively input-independent at the end of the optimization. We support the numerical results with analytical calculations, providing physical insights of why queries and keys should be, in principle, omitted from the attention mechanism when studying large systems.

Deep Learning using the eponymous deep neural networks (DNNs) has become an attractive approach towards various data-based problems of theoretical physics in the past decade. There has been a clear trend to deeper architectures containing increasingly more powerful and involved layers. Contrarily, Taylor coefficients of DNNs still appear mainly in the light of interpretability studies, where they are computed at most to first order. However, especially in theoretical physics numerous problems benefit from accessing higher orders, as well. This gap motivates a general formulation of neural network (NN) Taylor expansions. Restricting our analysis to multilayer perceptrons (MLPs) and introducing quantities we refer to as propagators and vertices, both depending on the MLP's weights and biases, we establish a graph-theoretical approach. Similarly to Feynman rules in quantum field theories, we can systematically assign diagrams containing propagators and vertices to the corresponding partial derivative. Examining this approach for S-wave scattering lengths of shallow potentials, we observe NNs to adapt their derivatives mainly to the leading order of the target function's Taylor expansion. To circumvent this problem, we propose an iterative NN perturbation theory. During each iteration we eliminate the leading order, such that the next-to-leading order can be faithfully learned during the subsequent iteration. After performing two iterations, we find that the first- and second-order Born terms are correctly adapted during the respective iterations. Finally, we combine both results to find a proxy that acts as a machine-learned second-order Born approximation.

We propose a physics-informed neural particle method (PINN--PM) for the spatially homogeneous Landau equation. The method adopts a Lagrangian interacting-particle formulation and jointly parameterizes the time-dependent score and the characteristic flow map with neural networks. Instead of advancing particles through explicit time stepping, the Landau dynamics is enforced via a continuous-time residual defined along particle trajectories. This design removes time-discretization error and yields a mesh-free solver that can be queried at arbitrary times without sequential integration. We establish a rigorous stability analysis in an L^2_v framework. The deviation between learned and exact characteristics is controlled by three interpretable sources: (i) score approximation error, (ii) empirical particle approximation error, and (iii) the physics residual of the neural flow. This trajectory estimate propagates to density reconstruction, where we derive an L^2_v error bound for kernel density estimators combining classical bias--variance terms with a trajectory-induced contribution. Using Hyvarinen's identity, we further relate the oracle score-matching gap to the L^2_v score error and show that the empirical loss concentrates at the Monte Carlo rate, yielding computable a posteriori accuracy certificates. Numerical experiments on analytical benchmarks, including the two- and three-dimensional BKW solutions, as well as reference-free configurations, demonstrate stable transport, preservation of macroscopic invariants, and competitive or improved accuracy compared with time-stepping score-based particle and blob methods while using significantly fewer particles.

We develop a deep variational free energy framework to compute the equation of state of hydrogen in the warm dense matter region. This method parameterizes the variational density matrix of hydrogen nuclei and electrons at finite temperature using three deep generative models: a normalizing flow model that represents the Boltzmann distribution of the classical nuclei, an autoregressive transformer that models the distribution of electrons in excited states, and a permutational equivariant flow model that constructs backflow coordinates for electrons in Hartree-Fock orbitals. By jointly optimizing the three neural networks to minimize the variational free energy, we obtain the equation of state and related thermodynamic properties of dense hydrogen. We compare our results with other theoretical and experimental results on the deuterium Hugoniot curve, aiming to resolve existing discrepancies. The calculated results provide a valuable benchmark for deuterium in the warm dense matter region.

Quantum computing has recently emerged as a transformative technology. Yet, its promised advantages rely on efficiently translating quantum operations into viable physical realizations. In this work, we use generative machine learning models, specifically denoising diffusion models (DMs), to facilitate this transformation. Leveraging text-conditioning, we steer the model to produce desired quantum operations within gate-based quantum circuits. Notably, DMs allow to sidestep during training the exponential overhead inherent in the classical simulation of quantum dynamics -- a consistent bottleneck in preceding ML techniques. We demonstrate the model's capabilities across two tasks: entanglement generation and unitary compilation. The model excels at generating new circuits and supports typical DM extensions such as masking and editing to, for instance, align the circuit generation to the constraints of the targeted quantum device. Given their flexibility and generalization abilities, we envision DMs as pivotal in quantum circuit synthesis, enhancing both practical applications but also insights into theoretical quantum computation.

Quantum computing offers efficient encapsulation of high-dimensional states. In this work, we propose a novel quantum reinforcement learning approach that combines the Advantage Actor-Critic algorithm with variational quantum circuits by substituting parts of the classical components. This approach addresses reinforcement learning's scalability concerns while maintaining high performance. We empirically test multiple quantum Advantage Actor-Critic configurations with the well known Cart Pole environment to evaluate our approach in control tasks with continuous state spaces. Our results indicate that the hybrid strategy of using either a quantum actor or quantum critic with classical post-processing yields a substantial performance increase compared to pure classical and pure quantum variants with similar parameter counts. They further reveal the limits of current quantum approaches due to the hardware constraints of noisy intermediate-scale quantum computers, suggesting further research to scale hybrid approaches for larger and more complex control tasks.

Neural networks are a powerful class of nonlinear functions that can be trained end-to-end on various applications. While the over-parametrization nature in many neural networks renders the ability to fit complex functions and the strong representation power to handle challenging tasks, it also leads to highly correlated neurons that can hurt the generalization ability and incur unnecessary computation cost. As a result, how to regularize the network to avoid undesired representation redundancy becomes an important issue. To this end, we draw inspiration from a well-known problem in physics -- Thomson problem, where one seeks to find a state that distributes N electrons on a unit sphere as evenly as possible with minimum potential energy. In light of this intuition, we reduce the redundancy regularization problem to generic energy minimization, and propose a minimum hyperspherical energy (MHE) objective as generic regularization for neural networks. We also propose a few novel variants of MHE, and provide some insights from a theoretical point of view. Finally, we apply neural networks with MHE regularization to several challenging tasks. Extensive experiments demonstrate the effectiveness of our intuition, by showing the superior performance with MHE regularization.

We introduce a deterministic variational formulation for training Bayesian last layer neural networks. This yields a sampling-free, single-pass model and loss that effectively improves uncertainty estimation. Our variational Bayesian last layer (VBLL) can be trained and evaluated with only quadratic complexity in last layer width, and is thus (nearly) computationally free to add to standard architectures. We experimentally investigate VBLLs, and show that they improve predictive accuracy, calibration, and out of distribution detection over baselines across both regression and classification. Finally, we investigate combining VBLL layers with variational Bayesian feature learning, yielding a lower variance collapsed variational inference method for Bayesian neural networks.

We consider dense, associative neural-networks trained with no supervision and we investigate their computational capabilities analytically, via a statistical-mechanics approach, and numerically, via Monte Carlo simulations. In particular, we obtain a phase diagram summarizing their performance as a function of the control parameters such as the quality and quantity of the training dataset and the network storage, valid in the limit of large network size and structureless datasets. Moreover, we establish a bridge between macroscopic observables standardly used in statistical mechanics and loss functions typically used in the machine learning. As technical remarks, from the analytic side, we implement large deviations and stability analysis within Guerra's interpolation to tackle the not-Gaussian distributions involved in the post-synaptic potentials while, from the computational counterpart, we insert Plefka approximation in the Monte Carlo scheme, to speed up the evaluation of the synaptic tensors, overall obtaining a novel and broad approach to investigate neural networks in general.

The emergence of quantum reinforcement learning (QRL) is propelled by advancements in quantum computing (QC) and machine learning (ML), particularly through quantum neural networks (QNN) built on variational quantum circuits (VQC). These advancements have proven successful in addressing sequential decision-making tasks. However, constructing effective QRL models demands significant expertise due to challenges in designing quantum circuit architectures, including data encoding and parameterized circuits, which profoundly influence model performance. In this paper, we propose addressing this challenge with differentiable quantum architecture search (DiffQAS), enabling trainable circuit parameters and structure weights using gradient-based optimization. Furthermore, we enhance training efficiency through asynchronous reinforcement learning (RL) methods facilitating parallel training. Through numerical simulations, we demonstrate that our proposed DiffQAS-QRL approach achieves performance comparable to manually-crafted circuit architectures across considered environments, showcasing stability across diverse scenarios. This methodology offers a pathway for designing QRL models without extensive quantum knowledge, ensuring robust performance and fostering broader application of QRL.

Initial value problems -- a system of ordinary differential equations and corresponding initial conditions -- can be used to describe many physical phenomena including those arise in classical mechanics. We have developed a novel approach to solve physics-based initial value problems using unsupervised machine learning. We propose a deep learning framework that models the dynamics of a variety of mechanical systems through neural networks. Our framework is flexible, allowing us to solve non-linear, coupled, and chaotic dynamical systems. We demonstrate the effectiveness of our approach on systems including a free particle, a particle in a gravitational field, a classical pendulum, and the H\'enon--Heiles system (a pair of coupled harmonic oscillators with a non-linear perturbation, used in celestial mechanics). Our results show that deep neural networks can successfully approximate solutions to these problems, producing trajectories which conserve physical properties such as energy and those with stationary action. We note that probabilistic activation functions, as defined in this paper, are required to learn any solutions of initial value problems in their strictest sense, and we introduce coupled neural networks to learn solutions of coupled systems.

We present a new approach for evaluating Feynman integrals numerically. We apply the recently-proposed framework of physics-informed deep learning to train neural networks to approximate the solution to the differential equations satisfied by the Feynman integrals. This approach relies neither on a canonical form of the differential equations, which is often a bottleneck for the analytical techniques, nor on the availability of a large dataset, and after training yields essentially instantaneous evaluation times. We provide a proof-of-concept implementation within the PyTorch framework, and apply it to a number of one- and two-loop examples, achieving a mean magnitude of relative difference of around 1% at two loops in the physical phase space with network training times on the order of an hour on a laptop GPU.

Given the success of deep learning in classical machine learning, quantum algorithms for traditional neural network architectures may provide one of the most promising settings for quantum machine learning. Considering a fully-connected feedforward neural network, we show that conditions amenable to classical trainability via gradient descent coincide with those necessary for efficiently solving quantum linear systems. We propose a quantum algorithm to approximately train a wide and deep neural network up to O(1/n) error for a training set of size n by performing sparse matrix inversion in O(log n) time. To achieve an end-to-end exponential speedup over gradient descent, the data distribution must permit efficient state preparation and readout. We numerically demonstrate that the MNIST image dataset satisfies such conditions; moreover, the quantum algorithm matches the accuracy of the fully-connected network. Beyond the proven architecture, we provide empirical evidence for O(log n) training of a convolutional neural network with pooling.

The Bayesian treatment of neural networks dictates that a prior distribution is specified over their weight and bias parameters. This poses a challenge because modern neural networks are characterized by a large number of parameters, and the choice of these priors has an uncontrolled effect on the induced functional prior, which is the distribution of the functions obtained by sampling the parameters from their prior distribution. We argue that this is a hugely limiting aspect of Bayesian deep learning, and this work tackles this limitation in a practical and effective way. Our proposal is to reason in terms of functional priors, which are easier to elicit, and to "tune" the priors of neural network parameters in a way that they reflect such functional priors. Gaussian processes offer a rigorous framework to define prior distributions over functions, and we propose a novel and robust framework to match their prior with the functional prior of neural networks based on the minimization of their Wasserstein distance. We provide vast experimental evidence that coupling these priors with scalable Markov chain Monte Carlo sampling offers systematically large performance improvements over alternative choices of priors and state-of-the-art approximate Bayesian deep learning approaches. We consider this work a considerable step in the direction of making the long-standing challenge of carrying out a fully Bayesian treatment of neural networks, including convolutional neural networks, a concrete possibility.

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

Long short-term memory (LSTM) is a kind of recurrent neural networks (RNN) for sequence and temporal dependency data modeling and its effectiveness has been extensively established. In this work, we propose a hybrid quantum-classical model of LSTM, which we dub QLSTM. We demonstrate that the proposed model successfully learns several kinds of temporal data. In particular, we show that for certain testing cases, this quantum version of LSTM converges faster, or equivalently, reaches a better accuracy, than its classical counterpart. Due to the variational nature of our approach, the requirements on qubit counts and circuit depth are eased, and our work thus paves the way toward implementing machine learning algorithms for sequence modeling on noisy intermediate-scale quantum (NISQ) devices.

We explore the use of quantum generative adversarial networks QGANs for modeling eye movement velocity data. We assess whether the advanced computational capabilities of QGANs can enhance the modeling of complex stochastic distribution beyond the traditional mathematical models, particularly the Markov model. The findings indicate that while QGANs demonstrate potential in approximating complex distributions, the Markov model consistently outperforms in accurately replicating the real data distribution. This comparison underlines the challenges and avenues for refinement in time series data generation using quantum computing techniques. It emphasizes the need for further optimization of quantum models to better align with real-world data characteristics.

Integrating physics models within machine learning models holds considerable promise toward learning robust models with improved interpretability and abilities to extrapolate. In this work, we focus on the integration of incomplete physics models into deep generative models. In particular, we introduce an architecture of variational autoencoders (VAEs) in which a part of the latent space is grounded by physics. A key technical challenge is to strike a balance between the incomplete physics and trainable components such as neural networks for ensuring that the physics part is used in a meaningful manner. To this end, we propose a regularized learning method that controls the effect of the trainable components and preserves the semantics of the physics-based latent variables as intended. We not only demonstrate generative performance improvements over a set of synthetic and real-world datasets, but we also show that we learn robust models that can consistently extrapolate beyond the training distribution in a meaningful manner. Moreover, we show that we can control the generative process in an interpretable manner.

Quantum machine learning models have shown successful generalization performance even when trained with few data. In this work, through systematic randomization experiments, we show that traditional approaches to understanding generalization fail to explain the behavior of such quantum models. Our experiments reveal that state-of-the-art quantum neural networks accurately fit random states and random labeling of training data. This ability to memorize random data defies current notions of small generalization error, problematizing approaches that build on complexity measures such as the VC dimension, the Rademacher complexity, and all their uniform relatives. We complement our empirical results with a theoretical construction showing that quantum neural networks can fit arbitrary labels to quantum states, hinting at their memorization ability. Our results do not preclude the possibility of good generalization with few training data but rather rule out any possible guarantees based only on the properties of the model family. These findings expose a fundamental challenge in the conventional understanding of generalization in quantum machine learning and highlight the need for a paradigm shift in the design of quantum models for machine learning tasks.

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.

This study introduces PV-RNN, a novel variational RNN inspired by the predictive-coding ideas. The model learns to extract the probabilistic structures hidden in fluctuating temporal patterns by dynamically changing the stochasticity of its latent states. Its architecture attempts to address two major concerns of variational Bayes RNNs: how can latent variables learn meaningful representations and how can the inference model transfer future observations to the latent variables. PV-RNN does both by introducing adaptive vectors mirroring the training data, whose values can then be adapted differently during evaluation. Moreover, prediction errors during backpropagation, rather than external inputs during the forward computation, are used to convey information to the network about the external data. For testing, we introduce error regression for predicting unseen sequences as inspired by predictive coding that leverages those mechanisms. The model introduces a weighting parameter, the meta-prior, to balance the optimization pressure placed on two terms of a lower bound on the marginal likelihood of the sequential data. We test the model on two datasets with probabilistic structures and show that with high values of the meta-prior the network develops deterministic chaos through which the data's randomness is imitated. For low values, the model behaves as a random process. The network performs best on intermediate values, and is able to capture the latent probabilistic structure with good generalization. Analyzing the meta-prior's impact on the network allows to precisely study the theoretical value and practical benefits of incorporating stochastic dynamics in our model. We demonstrate better prediction performance on a robot imitation task with our model using error regression compared to a standard variational Bayes model lacking such a procedure.

Quantum Support Vector Machines face scalability challenges due to high-dimensional quantum states and hardware limitations. We propose an embedding-aware quantum-classical pipeline combining class-balanced k-means distillation with pretrained Vision Transformer embeddings. Our key finding: ViT embeddings uniquely enable quantum advantage, achieving up to 8.02% accuracy improvements over classical SVMs on Fashion-MNIST and 4.42% on MNIST, while CNN features show performance degradation. Using 16-qubit tensor network simulation via cuTensorNet, we provide the first systematic evidence that quantum kernel advantage depends critically on embedding choice, revealing fundamental synergy between transformer attention and quantum feature spaces. This provides a practical pathway for scalable quantum machine learning that leverages modern neural architectures.

Quantum Implicit Neural Representations (QINRs) include components for learning and execution on gate-based quantum computers. While QINRs recently emerged as a promising new paradigm, many challenges concerning their architecture and ansatz design, the utility of quantum-mechanical properties, training efficiency and the interplay with classical modules remain. This paper advances the field by introducing a new type of QINR for 2D image and 3D geometric field learning, which we collectively refer to as Quantum Visual Field (QVF). QVF encodes classical data into quantum statevectors using neural amplitude encoding grounded in a learnable energy manifold, ensuring meaningful Hilbert space embeddings. Our ansatz follows a fully entangled design of learnable parametrised quantum circuits, with quantum (unitary) operations performed in the real Hilbert space, resulting in numerically stable training with fast convergence. QVF does not rely on classical post-processing -- in contrast to the previous QINR learning approach -- and directly employs projective measurement to extract learned signals encoded in the ansatz. Experiments on a quantum hardware simulator demonstrate that QVF outperforms the existing quantum approach and widely used classical foundational baselines in terms of visual representation accuracy across various metrics and model characteristics, such as learning of high-frequency details. We also show applications of QVF in 2D and 3D field completion and 3D shape interpolation, highlighting its practical potential.

Recent studies show that quantum neural networks (QNNs) generalize well in few-shot regimes. To extend this advantage to large-scale tasks, we propose Q-LoRA, a quantum-enhanced fine-tuning scheme that integrates lightweight QNNs into the low-rank adaptation (LoRA) adapter. Applied to AI-generated content (AIGC) detection, Q-LoRA consistently outperforms standard LoRA under few-shot settings. We analyze the source of this improvement and identify two possible structural inductive biases from QNNs: (i) phase-aware representations, which encode richer information across orthogonal amplitude-phase components, and (ii) norm-constrained transformations, which stabilize optimization via inherent orthogonality. However, Q-LoRA incurs non-trivial overhead due to quantum simulation. Motivated by our analysis, we further introduce H-LoRA, a fully classical variant that applies the Hilbert transform within the LoRA adapter to retain similar phase structure and constraints. Experiments on few-shot AIGC detection show that both Q-LoRA and H-LoRA outperform standard LoRA by over 5% accuracy, with H-LoRA achieving comparable accuracy at significantly lower cost in this task.

Along the way initiated by Carleo and Troyer [1], we construct the neural-network quantum state of transverse-field Ising model(TFIM) by an unsupervised machine learning method. Such a wave function is a map from the spin-configuration space to the complex number field determined by an array of network parameters. To get the ground state of the system, values of the network parameters are calculated by a Stochastic Reconfiguration(SR) method. We provide for this SR method an understanding from action principle and information geometry aspects. With this quantum state, we calculate key observables of the system, the energy, correlation function, correlation length, magnetic moment and susceptibility. As innovations, we provide a high efficiency method and use it to calculate entanglement entropy (EE) of the system and get results consistent with previous work very well.

Unsupervised learning with functional data is an emerging paradigm of machine learning research with applications to computer vision, climate modeling and physical systems. A natural way of modeling functional data is by learning operators between infinite dimensional spaces, leading to discretization invariant representations that scale independently of the sample grid resolution. Here we present Variational Autoencoding Neural Operators (VANO), a general strategy for making a large class of operator learning architectures act as variational autoencoders. For this purpose, we provide a novel rigorous mathematical formulation of the variational objective in function spaces for training. VANO first maps an input function to a distribution over a latent space using a parametric encoder and then decodes a sample from the latent distribution to reconstruct the input, as in classic variational autoencoders. We test VANO with different model set-ups and architecture choices for a variety of benchmarks. We start from a simple Gaussian random field where we can analytically track what the model learns and progressively transition to more challenging benchmarks including modeling phase separation in Cahn-Hilliard systems and real world satellite data for measuring Earth surface deformation.

Deep Reinforcement Learning is emerging as a promising approach for the continuous control task of robotic arm movement. However, the challenges of learning robust and versatile control capabilities are still far from being resolved for real-world applications, mainly because of two common issues of this learning paradigm: the exploration strategy and the slow learning speed, sometimes known as "the curse of dimensionality". This work aims at exploring and assessing the advantages of the application of Quantum Computing to one of the state-of-art Reinforcement Learning techniques for continuous control - namely Soft Actor-Critic. Specifically, the performance of a Variational Quantum Soft Actor-Critic on the movement of a virtual robotic arm has been investigated by means of digital simulations of quantum circuits. A quantum advantage over the classical algorithm has been found in terms of a significant decrease in the amount of required parameters for satisfactory model training, paving the way for further promising developments.

Training neural PDE solvers is often bottlenecked by expensive data generation or unstable physics-informed neural network (PINN) involving challenging optimization landscapes due to higher-order derivatives. To tackle this issue, we propose an alternative approach using Monte Carlo approaches to estimate the solution to the PDE as a stochastic process for weak supervision during training. Leveraging the Walk-on-Spheres method, we introduce a learning scheme called Walk-on-Spheres Neural Operator (WoS-NO) which uses weak supervision from WoS to train any given neural operator. We propose to amortize the cost of Monte Carlo walks across the distribution of PDE instances using stochastic representations from the WoS algorithm to generate cheap, noisy, estimates of the PDE solution during training. This is formulated into a data-free physics-informed objective where a neural operator is trained to regress against these weak supervisions, allowing the operator to learn a generalized solution map for an entire family of PDEs. This strategy does not require expensive pre-computed datasets, avoids computing higher-order derivatives for loss functions that are memory-intensive and unstable, and demonstrates zero-shot generalization to novel PDE parameters and domains. Experiments show that for the same number of training steps, our method exhibits up to 8.75times improvement in L_2-error compared to standard physics-informed training schemes, up to 6.31times improvement in training speed, and reductions of up to 2.97times in GPU memory consumption. We present the code at https://github.com/neuraloperator/WoS-NO

Applications such as simulating complicated quantum systems or solving large-scale linear algebra problems are very challenging for classical computers due to the extremely high computational cost. Quantum computers promise a solution, although fault-tolerant quantum computers will likely not be available in the near future. Current quantum devices have serious constraints, including limited numbers of qubits and noise processes that limit circuit depth. Variational Quantum Algorithms (VQAs), which use a classical optimizer to train a parametrized quantum circuit, have emerged as a leading strategy to address these constraints. VQAs have now been proposed for essentially all applications that researchers have envisioned for quantum computers, and they appear to the best hope for obtaining quantum advantage. Nevertheless, challenges remain including the trainability, accuracy, and efficiency of VQAs. Here we overview the field of VQAs, discuss strategies to overcome their challenges, and highlight the exciting prospects for using them to obtain quantum advantage.

Bayesian neural networks (BNNs) have been an important framework in the study of uncertainty quantification. Deterministic variational inference, one of the inference methods, utilizes moment propagation to compute the predictive distributions and objective functions. Unfortunately, deriving the moments requires computationally expensive Taylor expansion in nonlinear functions, such as a rectified linear unit (ReLU) or a sigmoid function. Therefore, a new nonlinear function that realizes faster moment propagation than conventional functions is required. In this paper, we propose a novel nonlinear function named moment propagating-Gaussian error linear unit (MP-GELU) that enables the fast derivation of first and second moments in BNNs. MP-GELU enables the analytical computation of moments by applying nonlinearity to the input statistics, thereby reducing the computationally expensive calculations required for nonlinear functions. In empirical experiments on regression tasks, we observed that the proposed MP-GELU provides higher prediction accuracy and better quality of uncertainty with faster execution than those of ReLU-based BNNs.

The theory of open quantum systems lays the foundations for a substantial part of modern research in quantum science and engineering. Rooted in the dimensionality of their extended Hilbert spaces, the high computational complexity of simulating open quantum systems calls for the development of strategies to approximate their dynamics. In this paper, we present an approach for tackling open quantum system dynamics. Using an exact probabilistic formulation of quantum physics based on positive operator-valued measure (POVM), we compactly represent quantum states with autoregressive transformer neural networks; such networks bring significant algorithmic flexibility due to efficient exact sampling and tractable density. We further introduce the concept of String States to partially restore the symmetry of the autoregressive transformer neural network and improve the description of local correlations. Efficient algorithms have been developed to simulate the dynamics of the Liouvillian superoperator using a forward-backward trapezoid method and find the steady state via a variational formulation. Our approach is benchmarked on prototypical one and two-dimensional systems, finding results which closely track the exact solution and achieve higher accuracy than alternative approaches based on using Markov chain Monte Carlo to sample restricted Boltzmann machines. Our work provides general methods for understanding quantum dynamics in various contexts, as well as techniques for solving high-dimensional probabilistic differential equations in classical setups.

Long short-term memory (LSTM) models are a particular type of recurrent neural networks (RNNs) that are central to sequential modeling tasks in domains such as urban telecommunication forecasting, where temporal correlations and nonlinear dependencies dominate. However, conventional LSTMs suffer from high parameter redundancy and limited nonlinear expressivity. In this work, we propose the Quantum-inspired Kolmogorov-Arnold Long Short-Term Memory (QKAN-LSTM), which integrates Data Re-Uploading Activation (DARUAN) modules into the gating structure of LSTMs. Each DARUAN acts as a quantum variational activation function (QVAF), enhancing frequency adaptability and enabling an exponentially enriched spectral representation without multi-qubit entanglement. The resulting architecture preserves quantum-level expressivity while remaining fully executable on classical hardware. Empirical evaluations on three datasets, Damped Simple Harmonic Motion, Bessel Function, and Urban Telecommunication, demonstrate that QKAN-LSTM achieves superior predictive accuracy and generalization with a 79% reduction in trainable parameters compared to classical LSTMs. We extend the framework to the Jiang-Huang-Chen-Goan Network (JHCG Net), which generalizes KAN to encoder-decoder structures, and then further use QKAN to realize the latent KAN, thereby creating a Hybrid QKAN (HQKAN) for hierarchical representation learning. The proposed HQKAN-LSTM thus provides a scalable and interpretable pathway toward quantum-inspired sequential modeling in real-world data environments.

This study presents a systematic comparison between hybrid quantum-classical neural networks and purely classical models across three benchmark datasets (MNIST, CIFAR100, and STL10) to evaluate their performance, efficiency, and robustness. The hybrid models integrate parameterized quantum circuits with classical deep learning architectures, while the classical counterparts use conventional convolutional neural networks (CNNs). Experiments were conducted over 50 training epochs for each dataset, with evaluations on validation accuracy, test accuracy, training time, computational resource usage, and adversarial robustness (tested with epsilon=0.1 perturbations).Key findings demonstrate that hybrid models consistently outperform classical models in final accuracy, achieving {99.38\% (MNIST), 41.69\% (CIFAR100), and 74.05\% (STL10) validation accuracy, compared to classical benchmarks of 98.21\%, 32.25\%, and 63.76\%, respectively. Notably, the hybrid advantage scales with dataset complexity, showing the most significant gains on CIFAR100 (+9.44\%) and STL10 (+10.29\%). Hybrid models also train 5--12times faster (e.g., 21.23s vs. 108.44s per epoch on MNIST) and use 6--32\% fewer parameters} while maintaining superior generalization to unseen test data.Adversarial robustness tests reveal that hybrid models are significantly more resilient on simpler datasets (e.g., 45.27\% robust accuracy on MNIST vs. 10.80\% for classical) but show comparable fragility on complex datasets like CIFAR100 (sim1\% robustness for both). Resource efficiency analyses indicate that hybrid models consume less memory (4--5GB vs. 5--6GB for classical) and lower CPU utilization (9.5\% vs. 23.2\% on average).These results suggest that hybrid quantum-classical architectures offer compelling advantages in accuracy, training efficiency, and parameter scalability, particularly for complex vision tasks.

Machine-learning (ML) force fields enable large-scale simulations with near-first-principles accuracy at substantially reduced computational cost. Recent work has extended ML force-field approaches to adiabatic dynamical simulations of condensed-matter lattice models with coupled electronic and structural or magnetic degrees of freedom. However, most existing formulations rely on hand-crafted, symmetry-aware descriptors, whose construction is often system-specific and can hinder generality and transferability across different lattice Hamiltonians. Here we introduce a symmetry-preserving framework based on equivariant neural networks (ENNs) that provides a general, data-driven mapping from local configurations of dynamical variables to the associated on-site forces in a lattice Hamiltonian. In contrast to ENN architectures developed for molecular systems -- where continuous Euclidean symmetries dominate -- our approach aims to embed the discrete point-group and internal symmetries intrinsic to lattice models directly into the neural-network representation of the force field. As a proof of principle, we construct an ENN-based force-field model for the adiabatic dynamics of the Holstein Hamiltonian on a square lattice, a canonical system for electron-lattice physics. The resulting ML-enabled large-scale dynamical simulations faithfully capture mesoscale evolution of the symmetry-breaking phase, illustrating the utility of lattice-equivariant architectures for linking microscopic electronic processes to emergent dynamical behavior in condensed-matter lattice systems.

Solving parametric partial differential equations (PDEs) and associated PDE-based, inverse problems is a central task in engineering and physics, yet existing neural operator methods struggle with high-dimensional, discontinuous inputs and require large amounts of {\em labeled} training data. We propose the Deep Generative Neural Operator (DGNO), a physics-aware framework that addresses these challenges by leveraging a deep, generative, probabilistic model in combination with a set of lower-dimensional, latent variables that simultaneously encode PDE-inputs and PDE-outputs. This formulation can make use of unlabeled data and significantly improves inverse problem-solving, particularly for discontinuous or discrete-valued input functions. DGNO enforces physics constraints without labeled data by incorporating as virtual observables, weak-form residuals based on compactly supported radial basis functions (CSRBFs). These relax regularity constraints and eliminate higher-order derivatives from the objective function. We also introduce MultiONet, a novel neural operator architecture, which is a more expressive generalization of the popular DeepONet that significantly enhances the approximating power of the proposed model. These innovations make DGNO particularly effective for challenging forward and inverse, PDE-based problems, such as those involving multi-phase media. Numerical experiments demonstrate that DGNO achieves higher accuracy across multiple benchmarks while exhibiting robustness to noise and strong generalization to out-of-distribution cases. Its adaptability, and the ability to handle sparse, noisy data while providing probabilistic estimates, make DGNO a powerful tool for scientific and engineering applications.

In this research, a comparative study of four Quantum Machine Learning (QML) models was conducted for fraud detection in finance. We proved that the Quantum Support Vector Classifier model achieved the highest performance, with F1 scores of 0.98 for fraud and non-fraud classes. Other models like the Variational Quantum Classifier, Estimator Quantum Neural Network (QNN), and Sampler QNN demonstrate promising results, propelling the potential of QML classification for financial applications. While they exhibit certain limitations, the insights attained pave the way for future enhancements and optimisation strategies. However, challenges exist, including the need for more efficient Quantum algorithms and larger and more complex datasets. The article provides solutions to overcome current limitations and contributes new insights to the field of Quantum Machine Learning in fraud detection, with important implications for its future development.

An obstacle to artificial general intelligence is set by continual learning of multiple tasks of different nature. Recently, various heuristic tricks, both from machine learning and from neuroscience angles, were proposed, but they lack a unified theory ground. Here, we focus on continual learning in single-layered and multi-layered neural networks of binary weights. A variational Bayesian learning setting is thus proposed, where the neural networks are trained in a field-space, rather than gradient-ill-defined discrete-weight space, and furthermore, weight uncertainty is naturally incorporated, and modulates synaptic resources among tasks. From a physics perspective, we translate the variational continual learning into Franz-Parisi thermodynamic potential framework, where previous task knowledge acts as a prior and a reference as well. We thus interpret the continual learning of the binary perceptron in a teacher-student setting as a Franz-Parisi potential computation. The learning performance can then be analytically studied with mean-field order parameters, whose predictions coincide with numerical experiments using stochastic gradient descent methods. Based on the variational principle and Gaussian field approximation of internal preactivations in hidden layers, we also derive the learning algorithm considering weight uncertainty, which solves the continual learning with binary weights using multi-layered neural networks, and performs better than the currently available metaplasticity algorithm. Our proposed principled frameworks also connect to elastic weight consolidation, weight-uncertainty modulated learning, and neuroscience inspired metaplasticity, providing a theory-grounded method for the real-world multi-task learning with deep networks.

High-performance computing (HPC) is increasingly important for scalable quantum chemistry workflows that couple classical generative models, quantum circuit simulation, and selected configuration interaction postprocessing. We present the generative quantum-inspired Kolmogorov-Arnold eigensolver (GQKAE), a parameter-efficient extension of the generative quantum eigensolver (GQE) for quantum chemistry. GQKAE replaces the parameter-heavy feed-forward network components in GPT-style generative eigensolvers with hybrid quantum-inspired Kolmogorov-Arnold network modules, forming a compact HQKANsformer backbone. The method preserves autoregressive operator selection and the quantum-selected configuration interaction evaluation pipeline, while using single-qubit DatA Re-Uploading ActivatioN modules to provide expressive nonlinear mappings. Numerical benchmarks on H4, N2, LiH, C2H6, H2O, and the H2O dimer show that GQKAE achieves chemical accuracy comparable to the GPT-based GQE architecture, while reducing trainable parameters and memory by approximately 66% and improving wall-time performance. For strongly correlated systems such as N2 and LiH, GQKAE also improves convergence behavior and final energy errors. These results indicate that quantum-inspired Kolmogorov-Arnold networks can reduce classical-side overhead while preserving circuit-generation quality, offering a scalable route for HPC-quantum co-design on near-term quantum platforms.

When applying quantum computing to machine learning tasks, one of the first considerations is the design of the quantum machine learning model itself. Conventionally, the design of quantum machine learning algorithms relies on the ``quantisation" of classical learning algorithms, such as using quantum linear algebra to implement important subroutines of classical algorithms, if not the entire algorithm, seeking to achieve quantum advantage through possible run-time accelerations brought by quantum computing. However, recent research has started questioning whether quantum advantage via speedup is the right goal for quantum machine learning [1]. Research also has been undertaken to exploit properties that are unique to quantum systems, such as quantum contextuality, to better design quantum machine learning models [2]. In this paper, we take an alternative approach by incorporating the heuristics and empirical evidences from the design of classical deep learning algorithms to the design of quantum neural networks. We first construct a model based on the data reuploading circuit [3] with the quantum Hamiltonian data embedding unitary [4]. Through numerical experiments on images datasets, including the famous MNIST and FashionMNIST datasets, we demonstrate that our model outperforms the quantum convolutional neural network (QCNN)[5] by a large margin (up to over 40% on MNIST test set). Based on the model design process and numerical results, we then laid out six principles for designing quantum machine learning models, especially quantum neural networks.

We propose a novel neural algorithm for the fundamental problem of computing the entropic optimal transport (EOT) plan between continuous probability distributions which are accessible by samples. Our algorithm is based on the saddle point reformulation of the dynamic version of EOT which is known as the Schr\"odinger Bridge problem. In contrast to the prior methods for large-scale EOT, our algorithm is end-to-end and consists of a single learning step, has fast inference procedure, and allows handling small values of the entropy regularization coefficient which is of particular importance in some applied problems. Empirically, we show the performance of the method on several large-scale EOT tasks. https://github.com/ngushchin/EntropicNeuralOptimalTransport

This paper introduces the Quantum Generative Diffusion Model (QGDM), a fully quantum-mechanical model for generating quantum state ensembles, inspired by Denoising Diffusion Probabilistic Models. QGDM features a diffusion process that introduces timestep-dependent noise into quantum states, paired with a denoising mechanism trained to reverse this contamination. This model efficiently evolves a completely mixed state into a target quantum state post-training. Our comparative analysis with Quantum Generative Adversarial Networks demonstrates QGDM's superiority, with fidelity metrics exceeding 0.99 in numerical simulations involving up to 4 qubits. Additionally, we present a Resource-Efficient version of QGDM (RE-QGDM), which minimizes the need for auxiliary qubits while maintaining impressive generative capabilities for tasks involving up to 8 qubits. These results showcase the proposed models' potential for tackling challenging quantum generation problems.

We propose a new method called the N-particle underdamped Langevin algorithm for optimizing a special class of non-linear functionals defined over the space of probability measures. Examples of problems with this formulation include training mean-field neural networks, maximum mean discrepancy minimization and kernel Stein discrepancy minimization. Our algorithm is based on a novel spacetime discretization of the mean-field underdamped Langevin dynamics, for which we provide a new, fast mixing guarantee. In addition, we demonstrate that our algorithm converges globally in total variation distance, bridging the theoretical gap between the dynamics and its practical implementation.

Living systems face both environmental complexity and limited access to free-energy resources. Survival under these conditions requires a control system that can activate, or deploy, available perception and action resources in a context specific way. We show here that when systems are described as executing active inference driven by the free-energy principle (and hence can be considered Bayesian prediction-error minimizers), their control flow systems can always be represented as tensor networks (TNs). We show how TNs as control systems can be implmented within the general framework of quantum topological neural networks, and discuss the implications of these results for modeling biological systems at multiple scales.

Machine learning potentials (MLPs) have become essential for large-scale atomistic simulations, enabling ab initio-level accuracy with computational efficiency. However, current MLPs struggle with uncertainty quantification, limiting their reliability for active learning, calibration, and out-of-distribution (OOD) detection. We address these challenges by developing Bayesian E(3) equivariant MLPs with iterative restratification of many-body message passing. Our approach introduces the joint energy-force negative log-likelihood (NLL_JEF) loss function, which explicitly models uncertainty in both energies and interatomic forces, yielding superior accuracy compared to conventional NLL losses. We systematically benchmark multiple Bayesian approaches, including deep ensembles with mean-variance estimation, stochastic weight averaging Gaussian, improved variational online Newton, and laplace approximation by evaluating their performance on uncertainty prediction, OOD detection, calibration, and active learning tasks. We further demonstrate that NLL_JEF facilitates efficient active learning by quantifying energy and force uncertainties. Using Bayesian active learning by disagreement (BALD), our framework outperforms random sampling and energy-uncertainty-based sampling. Our results demonstrate that Bayesian MLPs achieve competitive accuracy with state-of-the-art models while enabling uncertainty-guided active learning, OOD detection, and energy/forces calibration. This work establishes Bayesian equivariant neural networks as a powerful framework for developing uncertainty-aware MLPs for atomistic simulations at scale.

We develop a spacetime neural network method with second order optimization for solving quantum dynamics from the high dimensional Schr\"{o}dinger equation. In contrast to the standard iterative first order optimization and the time-dependent variational principle, our approach utilizes the implicit mid-point method and generates the solution for all spatial and temporal values simultaneously after optimization. We demonstrate the method in the Schr\"{o}dinger equation with a self-normalized autoregressive spacetime neural network construction. Future explorations for solving different high dimensional differential equations are discussed.

Recently, a series of papers proposed deep learning-based approaches to sample from unnormalized target densities using controlled diffusion processes. In this work, we identify these approaches as special cases of the Schr\"odinger bridge problem, seeking the most likely stochastic evolution between a given prior distribution and the specified target. We further generalize this framework by introducing a variational formulation based on divergences between path space measures of time-reversed diffusion processes. This abstract perspective leads to practical losses that can be optimized by gradient-based algorithms and includes previous objectives as special cases. At the same time, it allows us to consider divergences other than the reverse Kullback-Leibler divergence that is known to suffer from mode collapse. In particular, we propose the so-called log-variance loss, which exhibits favorable numerical properties and leads to significantly improved performance across all considered approaches.

The approximation of Partial Differential Equations (PDEs) using neural networks has seen significant advancements through Physics-Informed Neural Networks (PINNs). Despite their straightforward optimization framework and flexibility in implementing various PDEs, PINNs often suffer from limited accuracy due to the spectral bias of Multi-Layer Perceptrons (MLPs), which struggle to effectively learn high-frequency and non-linear components. Recently, parametric mesh representations in combination with neural networks have been investigated as a promising approach to eliminate the inductive biases of neural networks. However, they usually require very high-resolution grids and a large number of collocation points to achieve high accuracy while avoiding overfitting issues. In addition, the fixed positions of the mesh parameters restrict their flexibility, making it challenging to accurately approximate complex PDEs. To overcome these limitations, we propose Physics-Informed Gaussians (PIGs), which combine feature embeddings using Gaussian functions with a lightweight neural network. Our approach uses trainable parameters for the mean and variance of each Gaussian, allowing for dynamic adjustment of their positions and shapes during training. This adaptability enables our model to optimally approximate PDE solutions, unlike models with fixed parameter positions. Furthermore, the proposed approach maintains the same optimization framework used in PINNs, allowing us to benefit from their excellent properties. Experimental results show the competitive performance of our model across various PDEs, demonstrating its potential as a robust tool for solving complex PDEs. Our project page is available at https://namgyukang.github.io/Physics-Informed-Gaussians/

This review paper is intended for the 2nd edition of the Handbook of Markov chain Monte Carlo. We provide an introduction to approximate inference techniques as Bayesian computation methods applied to deep learning models. We organize the chapter by presenting popular computational methods for Bayesian neural networks and deep generative models, explaining their unique challenges in posterior inference as well as the solutions.

Variational algorithms require architectures that naturally constrain the optimisation space to run efficiently. In geometric quantum machine learning, one achieves this by encoding group structure into parameterised quantum circuits to include the symmetries of a problem as an inductive bias. However, constructing such circuits is challenging as a concrete guiding principle has yet to emerge. In this paper, we propose the use of spin networks, a form of directed tensor network invariant under a group transformation, to devise SU(2) equivariant quantum circuit ans\"atze -- circuits possessing spin rotation symmetry. By changing to the basis that block diagonalises SU(2) group action, these networks provide a natural building block for constructing parameterised equivariant quantum circuits. We prove that our construction is mathematically equivalent to other known constructions, such as those based on twirling and generalised permutations, but more direct to implement on quantum hardware. The efficacy of our constructed circuits is tested by solving the ground state problem of SU(2) symmetric Heisenberg models on the one-dimensional triangular lattice and on the Kagome lattice. Our results highlight that our equivariant circuits boost the performance of quantum variational algorithms, indicating broader applicability to other real-world problems.

Quantum computing promises to enhance machine learning and artificial intelligence. Different quantum algorithms have been proposed to improve a wide spectrum of machine learning tasks. Yet, recent theoretical works show that, similar to traditional classifiers based on deep classical neural networks, quantum classifiers would suffer from the vulnerability problem: adding tiny carefully-crafted perturbations to the legitimate original data samples would facilitate incorrect predictions at a notably high confidence level. This will pose serious problems for future quantum machine learning applications in safety and security-critical scenarios. Here, we report the first experimental demonstration of quantum adversarial learning with programmable superconducting qubits. We train quantum classifiers, which are built upon variational quantum circuits consisting of ten transmon qubits featuring average lifetimes of 150 mus, and average fidelities of simultaneous single- and two-qubit gates above 99.94% and 99.4% respectively, with both real-life images (e.g., medical magnetic resonance imaging scans) and quantum data. We demonstrate that these well-trained classifiers (with testing accuracy up to 99%) can be practically deceived by small adversarial perturbations, whereas an adversarial training process would significantly enhance their robustness to such perturbations. Our results reveal experimentally a crucial vulnerability aspect of quantum learning systems under adversarial scenarios and demonstrate an effective defense strategy against adversarial attacks, which provide a valuable guide for quantum artificial intelligence applications with both near-term and future quantum devices.

Quantum architecture Search (QAS) is a promising direction for optimization and automated design of quantum circuits towards quantum advantage. Recent techniques in QAS emphasize Multi-Layer Perceptron (MLP)-based deep Q-networks. However, their interpretability remains challenging due to the large number of learnable parameters and the complexities involved in selecting appropriate activation functions. In this work, to overcome these challenges, we utilize the Kolmogorov-Arnold Network (KAN) in the QAS algorithm, analyzing their efficiency in the task of quantum state preparation and quantum chemistry. In quantum state preparation, our results show that in a noiseless scenario, the probability of success is 2 to 5 times higher than MLPs. In noisy environments, KAN outperforms MLPs in fidelity when approximating these states, showcasing its robustness against noise. In tackling quantum chemistry problems, we enhance the recently proposed QAS algorithm by integrating curriculum reinforcement learning with a KAN structure. This facilitates a more efficient design of parameterized quantum circuits by reducing the number of required 2-qubit gates and circuit depth. Further investigation reveals that KAN requires a significantly smaller number of learnable parameters compared to MLPs; however, the average time of executing each episode for KAN is higher.

Machine learning is a promising application of quantum computing, but challenges remain as near-term devices will have a limited number of physical qubits and high error rates. Motivated by the usefulness of tensor networks for machine learning in the classical context, we propose quantum computing approaches to both discriminative and generative learning, with circuits based on tree and matrix product state tensor networks that could have benefits for near-term devices. The result is a unified framework where classical and quantum computing can benefit from the same theoretical and algorithmic developments, and the same model can be trained classically then transferred to the quantum setting for additional optimization. Tensor network circuits can also provide qubit-efficient schemes where, depending on the architecture, the number of physical qubits required scales only logarithmically with, or independently of the input or output data sizes. We demonstrate our proposals with numerical experiments, training a discriminative model to perform handwriting recognition using a optimization procedure that could be carried out on quantum hardware, and testing the noise resilience of the trained model.

We present HyPINO, a multi-physics neural operator designed for zero-shot generalization across a broad class of parametric PDEs without requiring task-specific fine-tuning. Our approach combines a Swin Transformer-based hypernetwork with mixed supervision: (i) labeled data from analytical solutions generated via the Method of Manufactured Solutions (MMS), and (ii) unlabeled samples optimized using physics-informed objectives. The model maps PDE parametrizations to target Physics-Informed Neural Networks (PINNs) and can handle linear elliptic, hyperbolic, and parabolic equations in two dimensions with varying source terms, geometries, and mixed Dirichlet/Neumann boundary conditions, including interior boundaries. HyPINO achieves strong zero-shot accuracy on seven benchmark problems from PINN literature, outperforming U-Nets, Poseidon, and Physics-Informed Neural Operators (PINO). Further, we introduce an iterative refinement procedure that compares the physics of the generated PINN to the requested PDE and uses the discrepancy to generate a "delta" PINN. Summing their contributions and repeating this process forms an ensemble whose combined solution progressively reduces the error on six benchmarks and achieves over 100x gain in average L_2 loss in the best case, while retaining forward-only inference. Additionally, we evaluate the fine-tuning behavior of PINNs initialized by HyPINO and show that they converge faster and to lower final error than both randomly initialized and Reptile-meta-learned PINNs on five benchmarks, performing on par on the remaining two. Our results highlight the potential of this scalable approach as a foundation for extending neural operators toward solving increasingly complex, nonlinear, and high-dimensional PDE problems with significantly improved accuracy and reduced computational cost.

Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to these interacting fermion problems has exponential cost, while Monte Carlo methods are plagued by the fermionic sign problem. These limitations of classical computational methods have made even few-atom molecular structures problems of practical interest for medium-sized quantum computers. Yet, thus far experimental implementations have been restricted to molecules involving only Period I elements. Here, we demonstrate the experimental optimization of up to six-qubit Hamiltonian problems with over a hundred Pauli terms, determining the ground state energy for molecules of increasing size, up to BeH2. This is enabled by a hardware-efficient variational quantum eigensolver with trial states specifically tailored to the available interactions in our quantum processor, combined with a compact encoding of fermionic Hamiltonians and a robust stochastic optimization routine. We further demonstrate the flexibility of our approach by applying the technique to a problem of quantum magnetism. Across all studied problems, we find agreement between experiment and numerical simulations with a noisy model of the device. These results help elucidate the requirements for scaling the method to larger systems, and aim at bridging the gap between problems at the forefront of high-performance computing and their implementation on quantum hardware.

Many problems in machine learning are naturally expressed in the language of undirected graphical models. Here, we propose black-box learning and inference algorithms for undirected models that optimize a variational approximation to the log-likelihood of the model. Central to our approach is an upper bound on the log-partition function parametrized by a function q that we express as a flexible neural network. Our bound makes it possible to track the partition function during learning, to speed-up sampling, and to train a broad class of hybrid directed/undirected models via a unified variational inference framework. We empirically demonstrate the effectiveness of our method on several popular generative modeling datasets.

We present TensorCircuit-NG, a next-generation quantum software platform designed to bridge the gap between quantum physics, artificial intelligence, and high-performance computing. Moving beyond the scope of traditional circuit simulators, TensorCircuit-NG establishes a unified, tensor-native programming paradigm where quantum circuits, tensor networks, and neural networks fuse into a single, end-to-end differentiable computational graph. Built upon industry-standard machine learning backends (JAX, TensorFlow, PyTorch), the framework introduces comprehensive capabilities for approximate circuit simulation, analog dynamics, fermion Gaussian states, qudit systems, and scalable noise modeling. To tackle the exponential complexity of deep quantum circuits, TensorCircuit-NG implements advanced distributed computing strategies, including automated data parallelism and model-parallel tensor network slicing. We validate these capabilities on GPU clusters, demonstrating a near-linear speedup in distributed variational quantum algorithms. TensorCircuit-NG enables flagship applications, including end-to-end QML for CIFAR-100 computer vision, efficient pipelines from quantum states to neural networks via classical shadows, and differentiable optimization of tensor network states for many-body physics.

We investigate the two-dimensional frustrated quantum Heisenberg model with bond disorder on nearest-neighbor couplings using the recently introduced Foundation Neural-Network Quantum States framework, which enables accurate and efficient computation of disorder-averaged observables with a single variational optimization. Simulations on large lattices reveal an extended region of the phase diagram where long-range magnetic order vanishes in the thermodynamic limit, while the overlap order parameter, which characterizes quantum spin glass states, remains finite. These findings, supported by a semiclassical analysis based on a large-spin expansion, provide compelling evidence that the spin glass phase is stable against quantum fluctuations, unlike the classical case where it disappears at any finite temperature.

The key challenge in the noisy intermediate-scale quantum era is finding useful circuits compatible with current device limitations. Variational quantum algorithms (VQAs) offer a potential solution by fixing the circuit architecture and optimizing individual gate parameters in an external loop. However, parameter optimization can become intractable, and the overall performance of the algorithm depends heavily on the initially chosen circuit architecture. Several quantum architecture search (QAS) algorithms have been developed to design useful circuit architectures automatically. In the case of parameter optimization alone, noise effects have been observed to dramatically influence the performance of the optimizer and final outcomes, which is a key line of study. However, the effects of noise on the architecture search, which could be just as critical, are poorly understood. This work addresses this gap by introducing a curriculum-based reinforcement learning QAS (CRLQAS) algorithm designed to tackle challenges in realistic VQA deployment. The algorithm incorporates (i) a 3D architecture encoding and restrictions on environment dynamics to explore the search space of possible circuits efficiently, (ii) an episode halting scheme to steer the agent to find shorter circuits, and (iii) a novel variant of simultaneous perturbation stochastic approximation as an optimizer for faster convergence. To facilitate studies, we developed an optimized simulator for our algorithm, significantly improving computational efficiency in simulating noisy quantum circuits by employing the Pauli-transfer matrix formalism in the Pauli-Liouville basis. Numerical experiments focusing on quantum chemistry tasks demonstrate that CRLQAS outperforms existing QAS algorithms across several metrics in both noiseless and noisy environments.

Neural network approaches for meta-learning distributions over functions have desirable properties such as increased flexibility and a reduced complexity of inference. Building on the successes of denoising diffusion models for generative modelling, we propose Neural Diffusion Processes (NDPs), a novel approach that learns to sample from a rich distribution over functions through its finite marginals. By introducing a custom attention block we are able to incorporate properties of stochastic processes, such as exchangeability, directly into the NDP's architecture. We empirically show that NDPs can capture functional distributions close to the true Bayesian posterior, demonstrating that they can successfully emulate the behaviour of Gaussian processes and surpass the performance of neural processes. NDPs enable a variety of downstream tasks, including regression, implicit hyperparameter marginalisation, non-Gaussian posterior prediction and global optimisation.

Precise determination of thermodynamic parameters in ultracold Bose gases remains challenging due to the destructive nature of conventional measurement techniques and inherent experimental uncertainties. We demonstrate an artificial intelligence approach for rapid, non-destructive estimation of the chemical potential and temperature from single-shot, in situ imaged density profiles of finite-temperature Bose gases. Our convolutional neural network is trained exclusively on quasi-2D `pancake' condensates in harmonic trap configurations. It achieves parameter extraction within fractions of a second. The model also demonstrates zero-shot generalisation across both trap geometry and thermalisation dynamics, successfully estimating thermodynamic parameters for toroidally trapped condensates with errors of only a few nanokelvin despite no prior exposure to such geometries during training, and maintaining predictive accuracy during dynamic thermalisation processes after a relatively brief evolution without explicit training on non-equilibrium states. These results suggest that supervised learning can overcome traditional limitations in ultracold atom thermometry, with extension to broader geometric configurations, temperature ranges, and additional parameters potentially enabling comprehensive real-time analysis of quantum gas experiments. Such capabilities could significantly streamline experimental workflows whilst improving measurement precision across a range of quantum fluid systems.

We introduce physics informed neural networks -- neural networks that are trained to solve supervised learning tasks while respecting any given law of physics described by general nonlinear partial differential equations. In this two part treatise, we present our developments in the context of solving two main classes of problems: data-driven solution and data-driven discovery of partial differential equations. Depending on the nature and arrangement of the available data, we devise two distinct classes of algorithms, namely continuous time and discrete time models. The resulting neural networks form a new class of data-efficient universal function approximators that naturally encode any underlying physical laws as prior information. In this first part, we demonstrate how these networks can be used to infer solutions to partial differential equations, and obtain physics-informed surrogate models that are fully differentiable with respect to all input coordinates and free parameters.

Quantum Machine Learning (QML) has come into the limelight due to the exceptional computational abilities of quantum computers. With the promises of near error-free quantum computers in the not-so-distant future, it is important that the effect of multi-qubit interactions on quantum neural networks is studied extensively. This paper introduces a Quantum Convolutional Network with novel Interaction layers exploiting three-qubit interactions, while studying the network's expressibility and entangling capability, for classifying both image and one-dimensional data. The proposed approach is tested on three publicly available datasets namely MNIST, Fashion MNIST, and Iris datasets, flexible in performing binary and multiclass classifications, and is found to supersede the performance of existing state-of-the-art methods.

A variety of infinitely wide neural architectures (e.g., dense NNs, CNNs, and transformers) induce Gaussian process (GP) priors over their outputs. These relationships provide both an accurate characterization of the prior predictive distribution and enable the use of GP machinery to improve the uncertainty quantification of deep neural networks. In this work, we extend this connection to neural operators (NOs), a class of models designed to learn mappings between function spaces. Specifically, we show conditions for when arbitrary-depth NOs with Gaussian-distributed convolution kernels converge to function-valued GPs. Based on this result, we show how to compute the covariance functions of these NO-GPs for two NO parametrizations, including the popular Fourier neural operator (FNO). With this, we compute the posteriors of these GPs in regression scenarios, including PDE solution operators. This work is an important step towards uncovering the inductive biases of current FNO architectures and opens a path to incorporate novel inductive biases for use in kernel-based operator learning methods.

Despite their many desirable properties, Gaussian processes (GPs) are often compared unfavorably to deep neural networks (NNs) for lacking the ability to learn representations. Recent efforts to bridge the gap between GPs and deep NNs have yielded a new class of inter-domain variational GPs in which the inducing variables correspond to hidden units of a feedforward NN. In this work, we examine some practical issues associated with this approach and propose an extension that leverages the orthogonal decomposition of GPs to mitigate these limitations. In particular, we introduce spherical inter-domain features to construct more flexible data-dependent basis functions for both the principal and orthogonal components of the GP approximation and show that incorporating NN activation features under this framework not only alleviates these shortcomings but is more scalable than alternative strategies. Experiments on multiple benchmark datasets demonstrate the effectiveness of our approach.

Within this decade, quantum computers are predicted to outperform conventional computers in terms of processing power and have a disruptive effect on a variety of business sectors. It is predicted that the financial sector would be one of the first to benefit from quantum computing both in the short and long terms. In this research work we use Hybrid Quantum Neural networks to present a quantum machine learning approach for Continuous variable prediction.

Regularization of inverse problems is of paramount importance in computational imaging. The ability of neural networks to learn efficient image representations has been recently exploited to design powerful data-driven regularizers. While state-of-the-art plug-and-play (PnP) methods rely on an implicit regularization provided by neural denoisers, alternative Bayesian approaches consider Maximum A Posteriori (MAP) estimation in the latent space of a generative model, thus with an explicit regularization. However, state-of-the-art deep generative models require a huge amount of training data compared to denoisers. Besides, their complexity hampers the optimization involved in latent MAP derivation. In this work, we first propose to use compressive autoencoders instead. These networks, which can be seen as variational autoencoders with a flexible latent prior, are smaller and easier to train than state-of-the-art generative models. As a second contribution, we introduce the Variational Bayes Latent Estimation (VBLE) algorithm, which performs latent estimation within the framework of variational inference. Thanks to a simple yet efficient parameterization of the variational posterior, VBLE allows for fast and easy (approximate) posterior sampling. Experimental results on image datasets BSD and FFHQ demonstrate that VBLE reaches similar performance as state-of-the-art PnP methods, while being able to quantify uncertainties significantly faster than other existing posterior sampling techniques. The code associated to this paper is available in https://github.com/MaudBqrd/VBLE.