Since its emergence in March 2020, the SARS-CoV-2 global pandemic has produced more than 116 million cases and 2.5 million deaths worldwide. Despite the enormous efforts carried out by the scientific community, no effective treatments have been developed to date. We applied a novel computational pipeline aimed to accelerate the process of identifying drug repurposing candidates which allows us to compare three-dimensional protein structures. Its use in conjunction with two in silico validation strategies (molecular docking and transcriptomic analyses) allowed us to identify a set of potential drug repurposing candidates targeting three viral proteins (3CL viral protease, NSP15 endoribonuclease, and NSP12 RNA-dependent RNA polymerase), which included rutin, dexamethasone, and vemurafenib. This is the first time that a topological data analysis (TDA)-based strategy has been used to compare a massive number of protein structures with the final objective of performing drug repurposing to treat SARS-CoV-2 infection.

Real-time decision making needs evaluating quantities of interest (QoI) in almost real time. When these QoI are related to models based on physics, the use of Model Order Reduction techniques allows speeding-up calculations, enabling fast and accurate evaluations. To accommodate real-time constraints, a valuable route consists of computing parametric solutions—the so-called computational vademecums—that constructed off-line, can be inspected on-line. However, when dealing with shapes and topologies (complex or rich microstructures) their parametric description constitutes a major difficulty. In this paper, we propose using Topological Data Analysis for describing those rich topologies and morphologies in a concise way, and then using the associated topological descriptions for generating accurate supervised classification and nonlinear regression, enabling an almost real-time evaluation of QoI and the associated decision making.

We are interested in evaluating the state of drivers to determine whether they are attentive to the road or not by using motion sensor data collected from car driving experiments. That is, our goal is to design a predictive model that can estimate the state of drivers given the data collected from motion sensors. For that purpose, we leverage recent developments in topological data analysis (TDA) to analyze and transform the data coming from sensor time series and build a machine learning model based on the topological features extracted with the TDA. We provide some experiments showing that our model proves to be accurate in the identification of the state of the user, predicting whether they are relaxed or tense.

A novel Model Order Reduction (MOR) technique is developed to compute high-dimensional parametric solutions for electromagnetic fields in synchronous machines. Specifically, the intrusive version of the Proper Generalized Decomposition (PGD) is employed to simulate a Permanent-Magnet Synchronous Motor (PMSM). The result is a virtual chart allowing real-time evaluation of the magnetic vector potential as a function of the operation point of the motor, or even as a function of constructive parameters, such as the remanent flux in permanent magnets. Currently, these solutions are highly demanded by the industry, especially with the recent developments in the Electric Vehicle (EV). In this framework, standard discretization techniques require highly time-consuming simulations when analyzing, for instance, the noise and vibration in electric motors. The proposed approach is able to construct a virtual chart within a few minutes of off-line simulation, thanks to the use of a fully separated representation in which the solution is written from a series of functions of the space and parameters coordinates, with full space separation made possible by the use of an adapted geometrical mapping. Finally, excellent performances are reported when comparing the reduced-order model with the more standard and computationally costly Finite Element solutions.

Modal analysis is widely used for addressing NVH—Noise, Vibration, and Hardness—in automotive engineering. The so-called principal modes constitute an orthogonal basis, obtained from the eigenvectors related to the dynamical problem. When this basis is used for expressing the displacement field of a dynamical problem, the model equations become uncoupled. Moreover, a reduced basis can be defined according to the eigenvalues magnitude, leading to an uncoupled reduced model, especially appealing when solving large dynamical systems. However, engineering looks for optimal designs and therefore it focuses on parametric designs needing the efficient solution of parametric dynamical models. Solving parametrized eigenproblems remains a tricky issue, and, therefore, nonintrusive approaches are privileged. In that framework, a reduced basis consisting of the most significant eigenmodes is retained for each choice of the model parameters under consideration. Then, one is tempted to create a parametric reduced basis, by simply expressing the reduced basis parametrically by using an appropriate regression technique. However, an issue remains that limits the direct application of the just referred approach, the one related to the basis ordering. In order to order the modes before interpolating them, different techniques were proposed in the past, being the Modal Assurance Criterion—MAC—one of the most widely used. In the present paper, we proposed an alternative technique that, instead of operating at the eigenmodes level, classify the modes with respect to the deformed structure shapes that the eigenmodes induce, by invoking the so-called Topological Data Analysis—TDA—that ensures the invariance properties that topology ensure.

Nonlinear behavior of soils during a seismic event has a predominant role in current site response analysis. Soil response analysis, and more concretely laboratory data, indicate that the stress-strain relationship of soils is nonlinear and exhibits hysteresis. An equivalent linearization method, in which non-linear characteristics of shear modulus and damping factor of soils are modeled as equivalent linear relations of the shear strain is usually applied, but this assumption, however, may lead to a conservative approach of the seismic design. In this paper, we propose an alternative analysis formulation, able to address forced response simulation of soils exhibiting their characteristic nonlinear behavior. The proposed approach combines ingredients of modal and harmonic analyses enabling efficient time-integration of nonlinear soil behaviors based on the offline construction of a dynamic response parametric solution by using Proper Generalized Decomposition (PGD)-based model order reduction technique.