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We consider a mixed formulation of parametrized elasticity problems in terms of stress, displacement, and rotation. The latter two variables act as Lagrange multipliers to enforce conservation of linear and angular momentum. Due to the saddle-point structure, the resulting system is computationally demanding to solve directly, and we therefore propose an efficient solution strategy based on a decomposition of the stress variable. First, a triangular system is solved to obtain a stress field that balances the body and boundary forces. Second, a trained neural network is employed to provide a correction without affecting the conservation equations. The displacement and rotation can be obtained by post-processing, if necessary. The potential of the approach is highlighted by three numerical test cases, including a non-linear model.

We develop a unified theoretical framework for low-rank approximation techniques in parametric settings, where traditional methods like Singular Value Decomposition (SVD), Proper Orthogonal Decomposition (POD), and Principal Component Analysis (PCA) face significant challenges due to repeated queries. Applications include, e.g., the numerical treatment of parameter-dependent partial differential equations (PDEs), where operators vary with parameters, and the statistical analysis of longitudinal data, where complex measurements like audio signals and images are collected over time. Although the applied literature has introduced partial solutions through adaptive algorithms, these advancements lack a comprehensive mathematical foundation. As a result, key theoretical questions -- such as the existence and parametric regularity of optimal low-rank approximants -- remain inadequately addressed. Our goal is to bridge this gap between theory and practice by establishing a rigorous framework for parametric low-rank approximation under minimal assumptions, specifically focusing on cases where parameterizations are either measurable or continuous. The analysis is carried out within the context of separable Hilbert spaces, ensuring applicability to both finite and infinite-dimensional settings. Finally, connections to recently emerging trends in the Deep Learning literature, relevant for engineering and data science, are also discussed.

Quantum machine learning uses principles from quantum mechanics to process data, offering potential advances in speed and performance. However, previous work has shown that these models are susceptible to attacks that manipulate input data or exploit noise in quantum circuits. Following this, various studies have explored the robustness of these models. These works focus on the robustness certification of manipulations of the quantum states. We extend this line of research by investigating the robustness against perturbations in the classical data for a general class of data encoding schemes. We show that for such schemes, the addition of suitable noise channels is equivalent to evaluating the mean value of the noiseless classifier at the smoothed data, akin to Randomized Smoothing from classical machine learning. Using our general framework, we show that suitable additions of phase-damping noise channels improve empirical and provable robustness for the considered class of encoding schemes.

Breakthroughs in machine learning (ML) and advances in quantum computing (QC) drive the interdisciplinary field of quantum machine learning to new levels. However, due to the susceptibility of ML models to adversarial attacks, practical use raises safety-critical concerns. Existing Randomized Smoothing (RS) certification methods for classical machine learning models are computationally intensive. In this paper, we propose the combination of QC and the concept of discrete randomized smoothing to speed up the stochastic certification of ML models for discrete data. We show how to encode all the perturbations of the input binary data in superposition and use Quantum Amplitude Estimation (QAE) to obtain a quadratic reduction in the number of calls to the model that are required compared to traditional randomized smoothing techniques. In addition, we propose a new binary threat model to allow for an extensive evaluation of our approach on images, graphs, and text.

As quantum machine learning continues to develop at a rapid pace, the importance of ensuring the robustness and efficiency of quantum algorithms cannot be overstated. Our research presents an analysis of quantum randomized smoothing, how data encoding and perturbation modeling approaches can be matched to achieve meaningful robustness certificates. By utilizing an innovative approach integrating Grover's algorithm, a quadratic sampling advantage over classical randomized smoothing is achieved. This strategy necessitates a basis state encoding, thus restricting the space of meaningful perturbations. We show how constrained $k$-distant Hamming weight perturbations are a suitable noise distribution here, and elucidate how they can be constructed on a quantum computer. The efficacy of the proposed framework is demonstrated on a time series classification task employing a Bag-of-Words pre-processing solution. The advantage of quadratic sample reduction is recovered especially in the regime with large number of samples. This may allow quantum computers to efficiently scale randomized smoothing to more complex tasks beyond the reach of classical methods., Comment: Accepted at the IEEE International Conference on Quantum Computing and Engineering (QCE)

We develop a novel deep learning technique, termed Deep Orthogonal Decomposition (DOD), for dimensionality reduction and reduced order modeling of parameter dependent partial differential equations. The approach consists in the construction of a deep neural network model that approximates the solution manifold through a continuously adaptive local basis. In contrast to global methods, such as Principal Orthogonal Decomposition (POD), the adaptivity allows the DOD to overcome the Kolmogorov barrier, making the approach applicable to a wide spectrum of parametric problems. Furthermore, due to its hybrid linear-nonlinear nature, the DOD can accommodate both intrusive and nonintrusive techniques, providing highly interpretable latent representations and tighter control on error propagation. For this reason, the proposed approach stands out as a valuable alternative to other nonlinear techniques, such as deep autoencoders. The methodology is discussed both theoretically and practically, evaluating its performances on problems featuring nonlinear PDEs, singularities, and parametrized geometries.

With the rapid advancement of Quantum Machine Learning (QML), the critical need to enhance security measures against adversarial attacks and protect QML models becomes increasingly evident. In this work, we outline the connection between quantum noise channels and differential privacy (DP), by constructing a family of noise channels which are inherently $\epsilon$-DP: $(\alpha, \gamma)$-channels. Through this approach, we successfully replicate the $\epsilon$-DP bounds observed for depolarizing and random rotation channels, thereby affirming the broad generality of our framework. Additionally, we use a semi-definite program to construct an optimally robust channel. In a small-scale experimental evaluation, we demonstrate the benefits of using our optimal noise channel over depolarizing noise, particularly in enhancing adversarial accuracy. Moreover, we assess how the variables $\alpha$ and $\gamma$ affect the certifiable robustness and investigate how different encoding methods impact the classifier's robustness.

Forward uncertainty quantification (UQ) for partial differential equations is a many-query task that requires a significant number of model evaluations. The objective of this work is to mitigate the computational cost of UQ for a 3D-1D multiscale computational model of microcirculation. To this purpose, we present a deep learning enhanced multi-fidelity Monte Carlo (DL-MFMC) method that integrates the information of a multiscale full-order model (FOM) with that coming from a deep learning enhanced non-intrusive projection-based reduced order model (ROM). The latter is constructed by leveraging on proper orthogonal decomposition (POD) and mesh-informed neural networks (previously developed by the authors and co-workers), integrating diverse architectures that approximate POD coefficients while introducing fine-scale corrections for the microstructures. The DL-MFMC approach provides a robust estimator of specific quantities of interest and their associated uncertainties, with optimal management of computational resources. In particular, the computational budget is efficiently divided between training and sampling, ensuring a reliable estimation process suitably exploiting the ROM speed-up. Here, we apply the DL-MFMC technique to accelerate the estimation of biophysical quantities regarding oxygen transfer and radiotherapy outcomes. Compared to classical Monte Carlo methods, the proposed approach shows remarkable speed-ups and a substantial reduction of the overall computational cost.

In recent years, deep learning has gained increasing popularity in the fields of Partial Differential Equations (PDEs) and Reduced Order Modeling (ROM), providing domain practitioners with new powerful data-driven techniques such as Physics-Informed Neural Networks (PINNs), Neural Operators, Deep Operator Networks (DeepONets) and Deep-Learning based ROMs (DL-ROMs). In this context, deep autoencoders based on Convolutional Neural Networks (CNNs) have proven extremely effective, outperforming established techniques, such as the reduced basis method, when dealing with complex nonlinear problems. However, despite the empirical success of CNN-based autoencoders, there are only a few theoretical results supporting these architectures, usually stated in the form of universal approximation theorems. In particular, although the existing literature provides users with guidelines for designing convolutional autoencoders, the subsequent challenge of learning the latent features has been barely investigated. Furthermore, many practical questions remain unanswered, e.g., the number of snapshots needed for convergence or the neural network training strategy. In this work, using recent techniques from sparse high-dimensional function approximation, we fill some of these gaps by providing a new practical existence theorem for CNN-based autoencoders when the parameter-to-solution map is holomorphic. This regularity assumption arises in many relevant classes of parametric PDEs, such as the parametric diffusion equation, for which we discuss an explicit application of our general theory.

Quantum Machine Learning (QML) has emerged as a promising intersection of quantum computing and classical machine learning, anticipated to drive breakthroughs in computational tasks. This paper discusses the question which security concerns and strengths are connected to QML by means of a systematic literature review. We categorize and review the security of QML models, their vulnerabilities inherent to quantum architectures, and the mitigation strategies proposed. The survey reveals that while QML possesses unique strengths, it also introduces novel attack vectors not seen in classical systems. We point out specific risks, such as cross-talk in superconducting systems and forced repeated shuttle operations in ion-trap systems, which threaten QML's reliability. However, approaches like adversarial training, quantum noise exploitation, and quantum differential privacy have shown potential in enhancing QML robustness. Our review discuss the need for continued and rigorous research to ensure the secure deployment of QML in real-world applications. This work serves as a foundational reference for researchers and practitioners aiming to navigate the security aspects of QML., Comment: Accepted at the IEEE International Conference on Quantum Computing and Engineering (QCE)

Leveraging the unique properties of quantum mechanics, Quantum Machine Learning (QML) promises computational breakthroughs and enriched perspectives where traditional systems reach their boundaries. However, similarly to classical machine learning, QML is not immune to adversarial attacks. Quantum adversarial machine learning has become instrumental in highlighting the weak points of QML models when faced with adversarial crafted feature vectors. Diving deep into this domain, our exploration shines light on the interplay between depolarization noise and adversarial robustness. While previous results enhanced robustness from adversarial threats through depolarization noise, our findings paint a different picture. Interestingly, adding depolarization noise discontinued the effect of providing further robustness for a multi-class classification scenario. Consolidating our findings, we conducted experiments with a multi-class classifier adversarially trained on gate-based quantum simulators, further elucidating this unexpected behavior., Comment: Poster at Quantum Techniques in Machine Learning (QTML) 2023

We propose a new reduced order modeling strategy for tackling parametrized Partial Differential Equations (PDEs) with linear constraints, in particular Darcy flow systems in which the constraint is given by mass conservation. Our approach employs classical neural network architectures and supervised learning, but it is constructed in such a way that the resulting Reduced Order Model (ROM) is guaranteed to satisfy the linear constraints exactly. The procedure is based on a splitting of the PDE solution into a particular solution satisfying the constraint and a homogenous solution. The homogeneous solution is approximated by mapping a suitable potential function, generated by a neural network model, onto the kernel of the constraint operator; for the particular solution, instead, we propose an efficient spanning tree algorithm. Starting from this paradigm, we present three approaches that follow this methodology, obtained by exploring different choices of the potential spaces: from empirical ones, derived via Proper Orthogonal Decomposition (POD), to more abstract ones based on differential complexes. All proposed approaches combine computational efficiency with rigorous mathematical interpretation, thus guaranteeing the explainability of the model outputs. To demonstrate the efficacy of the proposed strategies and to emphasize their advantages over vanilla black-box approaches, we present a series of numerical experiments on fluid flows in porous media, ranging from mixed-dimensional problems to nonlinear systems. This research lays the foundation for further exploration and development in the realm of model order reduction, potentially unlocking new capabilities and solutions in computational geosciences and beyond.

Deep Learning is having a remarkable impact on the design of Reduced Order Models (ROMs) for Partial Differential Equations (PDEs), where it is exploited as a powerful tool for tackling complex problems for which classical methods might fail. In this respect, deep autoencoders play a fundamental role, as they provide an extremely flexible tool for reducing the dimensionality of a given problem by leveraging on the nonlinear capabilities of neural networks. Indeed, starting from this paradigm, several successful approaches have already been developed, which are here referred to as Deep Learning-based ROMs (DL-ROMs). Nevertheless, when it comes to stochastic problems parameterized by random fields, the current understanding of DL-ROMs is mostly based on empirical evidence: in fact, their theoretical analysis is currently limited to the case of PDEs depending on a finite number of (deterministic) parameters. The purpose of this work is to extend the existing literature by providing some theoretical insights about the use of DL-ROMs in the presence of stochasticity generated by random fields. In particular, we derive explicit error bounds that can guide domain practitioners when choosing the latent dimension of deep autoencoders. We evaluate the practical usefulness of our theory by means of numerical experiments, showing how our analysis can significantly impact the performance of DL-ROMs.

Many applications in computational physics involve approximating problems with microstructure, characterized by multiple spatial scales in their data. However, these numerical solutions are often computationally expensive due to the need to capture fine details at small scales. As a result, simulating such phenomena becomes unaffordable for many-query applications, such as parametrized systems with multiple scale-dependent features. Traditional projection-based reduced order models (ROMs) fail to resolve these issues, even for second-order elliptic PDEs commonly found in engineering applications. To address this, we propose an alternative nonintrusive strategy to build a ROM, that combines classical proper orthogonal decomposition (POD) with a suitable neural network (NN) model to account for the small scales. Specifically, we employ sparse mesh-informed neural networks (MINNs), which handle both spatial dependencies in the solutions and model parameters simultaneously. We evaluate the performance of this strategy on benchmark problems and then apply it to approximate a real-life problem involving the impact of microcirculation in transport phenomena through the tissue microenvironment.

Mesh-based simulations play a key role when modeling complex physical systems that, in many disciplines across science and engineering, require the solution of parametrized time-dependent nonlinear partial differential equations (PDEs). In this context, full order models (FOMs), such as those relying on the finite element method, can reach high levels of accuracy, however often yielding intensive simulations to run. For this reason, surrogate models are developed to replace computationally expensive solvers with more efficient ones, which can strike favorable trade-offs between accuracy and efficiency. This work explores the potential usage of graph neural networks (GNNs) for the simulation of time-dependent PDEs in the presence of geometrical variability. In particular, we propose a systematic strategy to build surrogate models based on a data-driven time-stepping scheme where a GNN architecture is used to efficiently evolve the system. With respect to the majority of surrogate models, the proposed approach stands out for its ability of tackling problems with parameter dependent spatial domains, while simultaneously generalizing to different geometries and mesh resolutions. We assess the effectiveness of the proposed approach through a series of numerical experiments, involving both two- and three-dimensional problems, showing that GNNs can provide a valid alternative to traditional surrogate models in terms of computational efficiency and generalization to new scenarios. We also assess, from a numerical standpoint, the importance of using GNNs, rather than classical dense deep neural networks, for the proposed framework.

POD-DL-ROMs have been recently proposed as an extremely versatile strategy to build accurate and reliable reduced order models (ROMs) for nonlinear parametrized partial differential equations, combining (i) a preliminary dimensionality reduction obtained through proper orthogonal decomposition (POD) for the sake of efficiency, (ii) an autoencoder architecture that further reduces the dimensionality of the POD space to a handful of latent coordinates, and (iii) a dense neural network to learn the map that describes the dynamics of the latent coordinates as a function of the input parameters and the time variable. Within this work, we aim at justifying the outstanding approximation capabilities of POD-DL-ROMs by means of a thorough error analysis, showing how the sampling required to generate training data, the dimension of the POD space, and the complexity of the underlying neural networks, impact on the solution accuracy. This decomposition, combined with the constructive nature of the proofs, allows us to formulate practical criteria to control the relative error in the approximation of the solution field of interest, and derive general error estimates. Furthermore, we show that, from a theoretical point of view, POD-DL-ROMs outperform several deep learning-based techniques in terms of model complexity. Finally, we validate our findings by means of suitable numerical experiments, ranging from parameter-dependent operators analytically defined to several parametrized PDEs.

Emerging quantum computing technologies, such as Noisy Intermediate-Scale Quantum (NISQ) devices, offer potential advancements in solving mathematical optimization problems. However, limitations in qubit availability, noise, and errors pose challenges for practical implementation. In this study, we examine two decomposition methods for Mixed-Integer Linear Programming (MILP) designed to reduce the original problem size and utilize available NISQ devices more efficiently. We concentrate on breaking down the original problem into smaller subproblems, which are then solved iteratively using a combined quantum-classical hardware approach. We conduct a detailed analysis for the decomposition of MILP with Benders and Dantzig-Wolfe methods. In our analysis, we show that the number of qubits required to solve Benders is exponentially large in the worst-case, while remains constant for Dantzig-Wolfe. Additionally, we leverage Dantzig-Wolfe decomposition on the use-case of certifying the robustness of ReLU networks. Our experimental results demonstrate that this approach can save up to 90\% of qubits compared to existing methods on quantum annealing and gate-based quantum computers.

As the use of machine learning continues to expand, the importance of ensuring its safety cannot be overstated. A key concern in this regard is the ability to identify whether a given sample is from the training distribution, or is an "Out-Of-Distribution" (OOD) sample. In addition, adversaries can manipulate OOD samples in ways that lead a classifier to make a confident prediction. In this study, we present a novel approach for certifying the robustness of OOD detection within a $\ell_2$-norm around the input, regardless of network architecture and without the need for specific components or additional training. Further, we improve current techniques for detecting adversarial attacks on OOD samples, while providing high levels of certified and adversarial robustness on in-distribution samples. The average of all OOD detection metrics on CIFAR10/100 shows an increase of $\sim 13 \% / 5\%$ relative to previous approaches.

Variational Quantum optimization algorithms, such as the Variational Quantum Eigensolver (VQE) or the Quantum Approximate Optimization Algorithm (QAOA), are among the most studied quantum algorithms. In our work, we evaluate and improve an algorithm based on VQE, which uses exponentially fewer qubits compared to the QAOA. We highlight the numerical instabilities generated by encoding the problem into the variational ansatz and propose a classical optimization procedure to find the ground-state of the ansatz in less iterations with a better or similar objective. Furthermore, we compare classical optimizers for this variational ansatz on quadratic unconstrained binary optimization and graph partitioning problems., Comment: Accepted at QTML2022

Recently, deep Convolutional Neural Networks (CNNs) have proven to be successful when employed in areas such as reduced order modeling of parametrized PDEs. Despite their accuracy and efficiency, the approaches available in the literature still lack a rigorous justification on their mathematical foundations. Motivated by this fact, in this paper we derive rigorous error bounds for the approximation of nonlinear operators by means of CNN models. More precisely, we address the case in which an operator maps a finite dimensional input $\boldsymbol{\mu}\in\mathbb{R}^{p}$ onto a functional output $u_{\boldsymbol{\mu}}:[0,1]^{d}\to\mathbb{R}$, and a neural network model is used to approximate a discretized version of the input-to-output map. The resulting error estimates provide a clear interpretation of the hyperparameters defining the neural network architecture. All the proofs are constructive, and they ultimately reveal a deep connection between CNNs and the Fourier transform. Finally, we complement the derived error bounds by numerical experiments that illustrate their application.

In recent years, quantum computers and algorithms have made significant progress indicating the prospective importance of quantum computing (QC). Especially combinatorial optimization has gained a lot of attention as an application field for near-term quantum computers, both by using gate-based QC via the Quantum Approximate Optimization Algorithm and by quantum annealing using the Ising model. However, demonstrating an advantage over classical methods in real-world applications remains an active area of research. In this work, we investigate the robustness verification of ReLU networks, which involves solving a many-variable mixed-integer programs (MIPs), as a practical application. Classically, complete verification techniques struggle with large networks as the combinatorial space grows exponentially, implying that realistic networks are difficult to be verified by classical methods. To alleviate this issue, we propose to use QC for neural network verification and introduce a hybrid quantum procedure to compute provable certificates. By applying Benders decomposition, we split the MIP into a quadratic unconstrained binary optimization and a linear program which are solved by quantum and classical computers, respectively. We further improve existing hybrid methods based on the Benders decomposition by reducing the overall number of iterations and placing a limit on the maximum number of qubits required. We show that, in a simulated environment, our certificate is sound, and provide bounds on the minimum number of qubits necessary to approximate the problem. Finally, we evaluate our method within simulation and on quantum hardware., Comment: Accepted by IEEE for publication (QCE22)

Thanks to their universal approximation properties and new efficient training strategies, Deep Neural Networks are becoming a valuable tool for the approximation of mathematical operators. In the present work, we introduce Mesh-Informed Neural Networks (MINNs), a class of architectures specifically tailored to handle mesh based functional data, and thus of particular interest for reduced order modeling of parametrized Partial Differential Equations (PDEs). The driving idea behind MINNs is to embed hidden layers into discrete functional spaces of increasing complexity, obtained through a sequence of meshes defined over the underlying spatial domain. The approach leads to a natural pruning strategy which enables the design of sparse architectures that are able to learn general nonlinear operators. We assess this strategy through an extensive set of numerical experiments, ranging from nonlocal operators to nonlinear diffusion PDEs, where MINNs are compared against more traditional architectures, such as classical fully connected Deep Neural Networks, but also more recent ones, such as DeepONets and Fourier Neural Operators. Our results show that MINNs can handle functional data defined on general domains of any shape, while ensuring reduced training times, lower computational costs, and better generalization capabilities, thus making MINNs very well-suited for demanding applications such as Reduced Order Modeling and Uncertainty Quantification for PDEs., Comment: Relevant updates in v2: generalization to nonconvex domains, comparison with state-of-the-art. Former title: Learning Operators with Mesh-Informed Neural Networks

Within the framework of parameter dependent PDEs, we develop a constructive approach based on Deep Neural Networks for the efficient approximation of the parameter-to-solution map. The research is motivated by the limitations and drawbacks of state-of-the-art algorithms, such as the Reduced Basis method, when addressing problems that show a slow decay in the Kolmogorov n-width. Our work is based on the use of deep autoencoders, which we employ for encoding and decoding a high fidelity approximation of the solution manifold. To provide guidelines for the design of deep autoencoders, we consider a nonlinear version of the Kolmogorov n-width over which we base the concept of a minimal latent dimension. We show that the latter is intimately related to the topological properties of the solution manifold, and we provide theoretical results with particular emphasis on second order elliptic PDEs, characterizing the minimal dimension and the approximation errors of the proposed approach. The theory presented is further supported by numerical experiments, where we compare the proposed approach with classical POD-Galerkin reduced order models. In particular, we consider parametrized advection-diffusion PDEs, and we test the methodology in the presence of strong transport fields, singular terms and stochastic coefficients., Comment: We have included an additional theoretical result where we provide error estimates for the proposed approach (see Theorem 5)

Logistic Regression (LR) is a widely used statistical method in empirical binary classification studies. However, real-life scenarios oftentimes share complexities that prevent from the use of the as-is LR model, and instead highlight the need to include high-order interactions to capture data variability. This becomes even more challenging because of: (i) datasets growing wider, with more and more variables; (ii) studies being typically conducted in strongly imbalanced settings; (iii) samples going from very large to extremely small; (iv) the need of providing both predictive models and interpretable results. In this paper we present a novel algorithm, Learning high-order Interactions via targeted Pattern Search (LIPS), to select interaction terms of varying order to include in a LR model for an imbalanced binary classification task when input data are categorical. LIPS's rationale stems from the duality between item sets and categorical interactions. The algorithm relies on an interaction learning step based on a well-known frequent item set mining algorithm, and a novel dissimilarity-based interaction selection step that allows the user to specify the number of interactions to be included in the LR model. In addition, we particularize two variants (Scores LIPS and Clusters LIPS), that can address even more specific needs. Through a set of experiments we validate our algorithm and prove its wide applicability to real-life research scenarios, showing that it outperforms a benchmark state-of-the-art algorithm.