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Numerical solution of heterogeneous Helmholtz problems presents various computational challenges, with descriptive theory remaining out of reach for many popular approaches. Robustness and scalability are key for practical and reliable solvers in large-scale applications, especially for large wave number problems. In this work we explore the use of a GenEO-type coarse space to build a two-level additive Schwarz method applicable to highly indefinite Helmholtz problems. Through a range of numerical tests on a 2D model problem, discretised by finite elements on pollution-free meshes, we observe robust convergence, iteration counts that do not increase with the wave number, and good scalability of our approach. We further provide results showing a favourable comparison with the DtN coarse space. Our numerical study shows promise that our solver methodology can be effective for challenging heterogeneous applications.

We introduce a filtering technique for Discontinuous Galerkin approximations of hyperbolic problems. Following an approach already proposed for the Hamilton-Jacobi equations by other authors, we aim at reducing the spurious oscillations that arise in presence of discontinuities when high order spatial discretizations are employed. This goal is achieved using a filter function that keeps the high order scheme when the solution is regular and switches to a monotone low order approximation if it is not. The method has been implemented in the framework of the $deal.II$ numerical library, whose mesh adaptation capabilities are also used to reduce the region in which the low order approximation is used. A number of numerical experiments demonstrate the potential of the proposed filtering technique.

Despite significant advances in the field of deep learning in applications to various fields, explaining the inner processes of deep learning models remains an important and open question. The purpose of this article is to describe and substantiate the geometric and topological view of the learning process of neural networks. Our attention is focused on the internal representation of neural networks and on the dynamics of changes in the topology and geometry of the data manifold on different layers. We also propose a method for assessing the generalizing ability of neural networks based on topological descriptors. In this paper, we use the concepts of topological data analysis and intrinsic dimension, and we present a wide range of experiments on different datasets and different configurations of convolutional neural network architectures. In addition, we consider the issue of the geometry of adversarial attacks in the classification task and spoofing attacks on face recognition systems. Our work is a contribution to the development of an important area of explainable and interpretable AI through the example of computer vision.

Recently, Graph Neural Networks (GNNs) have been applied for scheduling jobs over clusters, achieving better performance than hand-crafted heuristics. Despite their impressive performance, concerns remain over whether these GNN-based job schedulers meet users' expectations about other important properties, such as strategy-proofness, sharing incentive, and stability. In this work, we consider formal verification of GNN-based job schedulers. We address several domain-specific challenges such as networks that are deeper and specifications that are richer than those encountered when verifying image and NLP classifiers. We develop vegas, the first general framework for verifying both single-step and multi-step properties of these schedulers based on carefully designed algorithms that combine abstractions, refinements, solvers, and proof transfer. Our experimental results show that vegas achieves significant speed-up when verifying important properties of a state-of-the-art GNN-based scheduler compared to previous methods.

Cyclic motions are fundamental patterns in robotic applications including industrial manipulation and legged robot locomotion. This paper proposes an approach for the online modulation of cyclic motions in robotic applications. For this purpose, we present an integrated programmable Central Pattern Generator (CPG) for the online generation of the reference joint trajectory of a robotic system out of a library of desired periodic motions. The reference trajectory is then followed by the lower-level controller of the robot. The proposed CPG generates a smooth reference joint trajectory convergence to the desired one while preserving the position and velocity joint limits of the robot. The integrated programmable CPG consists of one novel bounded output programmable oscillator. We design the programmable oscillator for encoding the desired multidimensional periodic trajectory as a stable limit cycle. We also use the state transformation method to ensure that the oscillator's output and its first-time derivative preserve the joint position and velocity limits of the robot. With the help of Lyapunov-based arguments, We prove that the proposed CPG provides the global stability and convergence of the desired trajectory. The effectiveness of the proposed integrated CPG for trajectory generation is shown in a passive rehabilitation scenario on the Kuka iiwa robot arm, and also in a walking simulation on a seven-link bipedal robot.

The fruits of science are relationships made comprehensible, often by way of approximation. While deep learning is an extremely powerful way to find relationships in data, its use in science has been hindered by the difficulty of understanding the learned relationships. The Information Bottleneck (IB) is an information theoretic framework for understanding a relationship between an input and an output in terms of a trade-off between the fidelity and complexity of approximations to the relationship. Here we show that a crucial modification -- distributing bottlenecks across multiple components of the input -- opens fundamentally new avenues for interpretable deep learning in science. The Distributed Information Bottleneck throttles the downstream complexity of interactions between the components of the input, deconstructing a relationship into meaningful approximations found through deep learning without requiring custom-made datasets or neural network architectures. Applied to a complex system, the approximations illuminate aspects of the system's nature by restricting -- and monitoring -- the information about different components incorporated into the approximation. We demonstrate the Distributed IB's explanatory utility in systems drawn from applied mathematics and condensed matter physics. In the former, we deconstruct a Boolean circuit into approximations that isolate the most informative subsets of input components without requiring exhaustive search. In the latter, we localize information about future plastic rearrangement in the static structure of a sheared glass, and find the information to be more or less diffuse depending on the system's preparation. By way of a principled scheme of approximations, the Distributed IB brings much-needed interpretability to deep learning and enables unprecedented analysis of information flow through a system.

The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used schemes to compute MEPs numerically. It approximates an MEP by a discrete set of configuration images, where the discretization size determines both computational cost and accuracy of the simulations. In this paper, we consider a discrete MEP to be a stationary state of the NEB method and prove an optimal convergence rate of the discrete MEP with respect to the number of images. Numerical simulations for the transitions of some several proto-typical model systems are performed to support the theory.

Present-day atomistic simulations generate long trajectories of ever more complex systems. Analyzing these data, discovering metastable states, and uncovering their nature is becoming increasingly challenging. In this paper, we first use the variational approach to conformation dynamics to discover the slowest dynamical modes of the simulations. This allows the different metastable states of the system to be located and organized hierarchically. The physical descriptors that characterize metastable states are discovered by means of a machine learning method. We show in the cases of two proteins, Chignolin and Bovine Pancreatic Trypsin Inhibitor, how such analysis can be effortlessly performed in a matter of seconds. Another strength of our approach is that it can be applied to the analysis of both unbiased and biased simulations.

The intelligent reflecting surface (IRS) alters the behavior of wireless media and, consequently, has potential to improve the performance and reliability of wireless systems such as communications and radar remote sensing. Recently, integrated sensing and communications (ISAC) has been widely studied as a means to efficiently utilize spectrum and thereby save cost and power. This article investigates the role of IRS in the future ISAC paradigms. While there is a rich heritage of recent research into IRS-assisted communications, the IRS-assisted radars and ISAC remain relatively unexamined. We discuss the putative advantages of IRS deployment, such as coverage extension, interference suppression, and enhanced parameter estimation, for both communications and radar. We introduce possible IRS-assisted ISAC scenarios with common and dedicated surfaces. The article provides an overview of related signal processing techniques and the design challenges, such as wireless channel acquisition, waveform design, and security.

Multi-fidelity models are of great importance due to their capability of fusing information coming from different simulations and sensors. In the context of Gaussian process regression we can exploit low-fidelity models to better capture the latent manifold thus improving the accuracy of the model. We focus on the approximation of high-dimensional scalar functions with low intrinsic dimensionality. By introducing a low dimensional bias in a chain of Gaussian processes with different fidelities we can fight the curse of dimensionality affecting these kind of quantities of interest, especially for many-query applications. In particular we seek a gradient-based reduction of the parameter space through linear active subspaces or a nonlinear transformation of the input space. Then we build a low-fidelity response surface based on such reduction, thus enabling multi-fidelity Gaussian process regression without the need of running new simulations with simplified physical models. This has a great potential in the data scarcity regime affecting many engineering applications. In this work we present a new multi-fidelity approach -- starting from the preliminary analysis conducted in Romor et al. 2020 -- involving active subspaces and nonlinear level-set learning method. The proposed numerical method is tested on two high-dimensional benchmark functions, and on a more complex car aerodynamics problem. We show how a low intrinsic dimensionality bias can increase the accuracy of Gaussian process response surfaces.