This paper presents a new approach to construct regularizing operators for the inversion of noisy Laplace transforms known as a set of data points on the real axis. The effectiveness of the proposed approach is demonstrated through examples of noisy Laplace transform inversions and the deconvolution of nuclear magnetic resonance relaxation data, including experimentally measured data. The software implementation of this method allows for enforcing the positivity of the solution without requiring any additional information.
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The numerical solution of continuum damage mechanics (CDM) problems suffers from convergence-related challenges during the material softening stage, and consequently existing iterative solvers are subject to a trade-off between computational expense and solution accuracy. In this work, we present a novel unified arc-length (UAL) method, and we derive the formulation of the analytical tangent matrix and governing system of equations for both local and non-local gradient damage problems. Unlike existing versions of arc-length solvers that monolithically scale the external force vector, the proposed method treats the latter as an independent variable and determines the position of the system on the equilibrium path based on all the nodal variations of the external force vector. This approach renders the proposed solver substantially more efficient and robust than existing solvers used in CDM problems. We demonstrate the considerable advantages of the proposed algorithm through several benchmark 1D problems with sharp snap-backs and 2D examples under various boundary conditions and loading scenarios. The proposed UAL approach exhibits a superior ability of overcoming critical increments along the equilibrium path. Moreover, the proposed UAL method is 1-2 orders of magnitude faster than force-controlled arc-length and monolithic Newton-Raphson solvers.
To improve the robustness of transformer neural networks used for temporal-dynamics prediction of chaotic systems, we propose a novel attention mechanism called easy attention which we demonstrate in time-series reconstruction and prediction. As a consequence of the fact that self attention only makes useof the inner product of queries and keys, it is demonstrated that the keys, queries and softmax are not necessary for obtaining the attention score required to capture long-term dependencies in temporal sequences. Through implementing singular-value decomposition (SVD) on the softmax attention score, we further observe that the self attention compresses contribution from both queries and keys in the spanned space of the attention score. Therefore, our proposed easy-attention method directly treats the attention scores as learnable parameters. This approach produces excellent results when reconstructing and predicting the temporal dynamics of chaotic systems exhibiting more robustness and less complexity than the self attention or the widely-used long short-term memory (LSTM) network. Our results show great potential for applications in more complex high-dimensional dynamical systems. Keywords: Machine Learning, Transformer, Self Attention, Koopman Operator, Chaotic System.
Dye experimentation is a widely used method in experimental fluid mechanics for flow analysis or for the study of the transport of particles within a fluid. This technique is particularly useful in biomedical diagnostic applications ranging from hemodynamic analysis of cardiovascular systems to ocular circulation. However, simulating dyes governed by convection-diffusion partial differential equations (PDEs) can also be a useful post-processing analysis approach for computational fluid dynamics (CFD) applications. Such simulations can be used to identify the relative significance of different spatial subregions in particular time intervals of interest in an unsteady flow field. Additionally, dye evolution is closely related to non-discrete particle residence time (PRT) calculations that are governed by similar PDEs. This contribution introduces a pseudo-spectral method based on Fourier continuation (FC) for conducting dye simulations and non-discrete particle residence time calculations without numerical diffusion errors. Convergence and error analyses are performed with both manufactured and analytical solutions. The methodology is applied to three distinct physical/physiological cases: 1) flow over a two-dimensional (2D) cavity; 2) pulsatile flow in a simplified partially-grafted aortic dissection model; and 3) non-Newtonian blood flow in a Fontan graft. Although velocity data is provided in this work by numerical simulation, the proposed approach can also be applied to velocity data collected through experimental techniques such as from particle image velocimetry.
We consider a sharp interface formulation for the multi-phase Mullins-Sekerka flow. The flow is characterized by a network of curves evolving such that the total surface energy of the curves is reduced, while the areas of the enclosed phases are conserved. Making use of a variational formulation, we introduce a fully discrete finite element method. Our discretization features a parametric approximation of the moving interfaces that is independent of the discretization used for the equations in the bulk. The scheme can be shown to be unconditionally stable and to satisfy an exact volume conservation property. Moreover, an inherent tangential velocity for the vertices on the discrete curves leads to asymptotically equidistributed vertices, meaning no remeshing is necessary in practice. Several numerical examples, including a convergence experiment for the three-phase Mullins-Sekerka flow, demonstrate the capabilities of the introduced method.
We make two contributions to the Isolation Forest method for anomaly and outlier detection. The first contribution is an information-theoretically motivated generalisation of the score function that is used to aggregate the scores across random tree estimators. This generalisation allows one to take into account not just the ensemble average across trees but instead the whole distribution. The second contribution is an alternative scoring function at the level of the individual tree estimator, in which we replace the depth-based scoring of the Isolation Forest with one based on hyper-volumes associated to an isolation tree's leaf nodes. We motivate the use of both of these methods on generated data and also evaluate them on 34 datasets from the recent and exhaustive ``ADBench'' benchmark, finding significant improvement over the standard isolation forest for both variants on some datasets and improvement on average across all datasets for one of the two variants. The code to reproduce our results is made available as part of the submission.
Trajectory segmentation refers to dividing a trajectory into meaningful consecutive sub-trajectories. This paper focuses on trajectory segmentation for 3D rigid-body motions. Most segmentation approaches in the literature represent the body's trajectory as a point trajectory, considering only its translation and neglecting its rotation. We propose a novel trajectory representation for rigid-body motions that incorporates both translation and rotation, and additionally exhibits several invariant properties. This representation consists of a geometric progress rate and a third-order trajectory-shape descriptor. Concepts from screw theory were used to make this representation time-invariant and also invariant to the choice of body reference point. This new representation is validated for a self-supervised segmentation approach, both in simulation and using real recordings of human-demonstrated pouring motions. The results show a more robust detection of consecutive submotions with distinct features and a more consistent segmentation compared to conventional representations. We believe that other existing segmentation methods may benefit from using this trajectory representation to improve their invariance.
This paper presents a novel approach to functional principal component analysis (FPCA) in Bayes spaces in the setting where densities are the object of analysis, but only few individual samples from each density are observed. We use the observed data directly to account for all sources of uncertainty, instead of relying on prior estimation of the underlying densities in a two-step approach, which can be inaccurate if small or heterogeneous numbers of samples per density are available. To account for the constrained nature of densities, we base our approach on Bayes spaces, which extend the Aitchison geometry for compositional data to density functions. For modeling, we exploit the isometric isomorphism between the Bayes space and the $\mathbb{L}^2$ subspace $\mathbb{L}_0^2$ with integration-to-zero constraint through the centered log-ratio transformation. As only discrete draws from each density are observed, we treat the underlying functional densities as latent variables within a maximum likelihood framework and employ a Monte Carlo Expectation Maximization (MCEM) algorithm for model estimation. Resulting estimates are useful for exploratory analyses of density data, for dimension reduction in subsequent analyses, as well as for improved preprocessing of sparsely sampled density data compared to existing methods. The proposed method is applied to analyze the distribution of maximum daily temperatures in Berlin during the summer months for the last 70 years, as well as the distribution of rental prices in the districts of Munich.
In this paper, we develop a general theory for adaptive nonparametric estimation of the mean function of a non-stationary and nonlinear time series model using deep neural networks (DNNs). We first consider two types of DNN estimators, non-penalized and sparse-penalized DNN estimators, and establish their generalization error bounds for general non-stationary time series. We then derive minimax lower bounds for estimating mean functions belonging to a wide class of nonlinear autoregressive (AR) models that include nonlinear generalized additive AR, single index, and threshold AR models. Building upon the results, we show that the sparse-penalized DNN estimator is adaptive and attains the minimax optimal rates up to a poly-logarithmic factor for many nonlinear AR models. Through numerical simulations, we demonstrate the usefulness of the DNN methods for estimating nonlinear AR models with intrinsic low-dimensional structures and discontinuous or rough mean functions, which is consistent with our theory.
We study solute-laden flow through permeable geological formations with a focus on advection-dominated transport and volume reactions. As the fluid flows through the permeable medium, it reacts with the medium, thereby changing the morphology and properties of the medium; this in turn, affects the flow conditions and chemistry. These phenomena occur at various lengths and time scales, and makes the problem extremely complex. Multiscale modeling addresses this complexity by dividing the problem into those at individual scales, and systematically passing information from one scale to another. However, accurate implementation of these multiscale methods are still prohibitively expensive. We present a methodology to overcome this challenge that is computationally efficient and quantitatively accurate. We introduce a surrogate for the solution operator of the lower scale problem in the form of a recurrent neural operator, train it using one-time off-line data generated by repeated solutions of the lower scale problem, and then use this surrogate in application-scale calculations. The result is the accuracy of concurrent multiscale methods, at a cost comparable to those of classical models. We study various examples, and show the efficacy of this method in understanding the evolution of the morphology, properties and flow conditions over time in geological formations.
We propose an approach to compute inner and outer-approximations of the sets of values satisfying constraints expressed as arbitrarily quantified formulas. Such formulas arise for instance when specifying important problems in control such as robustness, motion planning or controllers comparison. We propose an interval-based method which allows for tractable but tight approximations. We demonstrate its applicability through a series of examples and benchmarks using a prototype implementation.
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