Score-based tests have been used to study parameter heterogeneity across many types of statistical models. This chapter describes a new self-normalization approach for score-based tests of mixed models, which addresses situations where there is dependence between scores. This differs from the traditional score-based tests, which require independence of scores. We first review traditional score-based tests and then propose a new, self-normalized statistic that is related to previous work by Shao and Zhang (2010) and Zhang, Shao, Hayhoe, and Wuebbles (2011). We then provide simulation studies that demonstrate how traditional score-based tests can fail when scores are dependent, and that also demonstrate the good performance of the self-normalized tests. Next, we illustrate how the statistics can be used with real data. Finally, we discuss the potential broad application of self-normalized, score-based tests in mixed models and other models with dependent observations.
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We derive a model for the optimization of the bending and torsional rigidities of non-homogeneous elastic rods. This is achieved by studying a sharp interface shape optimization problem with perimeter penalization, that treats both rigidities as objectives. We then formulate a phase field approximation of the optimization problem and show the convergence to the aforementioned sharp interface model via $\Gamma$-convergence. In the final part of this work we numerically approximate minimizers of the phase field problem by using a steepest descent approach and relate the resulting optimal shapes to the development of the morphology of plant stems.
Kinetic approaches are generally accurate in dealing with microscale plasma physics problems but are computationally expensive for large-scale or multiscale systems. One of the long-standing problems in plasma physics is the integration of kinetic physics into fluid models, which is often achieved through sophisticated analytical closure terms. In this paper, we successfully construct a multi-moment fluid model with an implicit fluid closure included in the neural network using machine learning. The multi-moment fluid model is trained with a small fraction of sparsely sampled data from kinetic simulations of Landau damping, using the physics-informed neural network (PINN) and the gradient-enhanced physics-informed neural network (gPINN). The multi-moment fluid model constructed using either PINN or gPINN reproduces the time evolution of the electric field energy, including its damping rate, and the plasma dynamics from the kinetic simulations. In addition, we introduce a variant of the gPINN architecture, namely, gPINN$p$ to capture the Landau damping process. Instead of including the gradients of all the equation residuals, gPINN$p$ only adds the gradient of the pressure equation residual as one additional constraint. Among the three approaches, the gPINN$p$-constructed multi-moment fluid model offers the most accurate results. This work sheds light on the accurate and efficient modeling of large-scale systems, which can be extended to complex multiscale laboratory, space, and astrophysical plasma physics problems.
Stochastic processes have found numerous applications in science, as they are broadly used to model a variety of natural phenomena. Due to their intrinsic randomness and uncertainty, they are however difficult to characterize. Here, we introduce an unsupervised machine learning approach to determine the minimal set of parameters required to effectively describe the dynamics of a stochastic process. Our method builds upon an extended $\beta$-variational autoencoder architecture. By means of simulated datasets corresponding to paradigmatic diffusion models, we showcase its effectiveness in extracting the minimal relevant parameters that accurately describe these dynamics. Furthermore, the method enables the generation of new trajectories that faithfully replicate the expected stochastic behavior. Overall, our approach enables for the autonomous discovery of unknown parameters describing stochastic processes, hence enhancing our comprehension of complex phenomena across various fields.
The crystal diffusion variational autoencoder (CDVAE) is a machine learning model that leverages score matching to generate realistic crystal structures that preserve crystal symmetry. In this study, we leverage novel diffusion probabilistic (DP) models to denoise atomic coordinates rather than adopting the standard score matching approach in CDVAE. Our proposed DP-CDVAE model can reconstruct and generate crystal structures whose qualities are statistically comparable to those of the original CDVAE. Furthermore, notably, when comparing the carbon structures generated by the DP-CDVAE model with relaxed structures obtained from density functional theory calculations, we find that the DP-CDVAE generated structures are remarkably closer to their respective ground states. The energy differences between these structures and the true ground states are, on average, 68.1 meV/atom lower than those generated by the original CDVAE. This significant improvement in the energy accuracy highlights the effectiveness of the DP-CDVAE model in generating crystal structures that better represent their ground-state configurations.
We propose an automated nonlinear model reduction and mesh adaptation framework for rapid and reliable solution of parameterized advection-dominated problems, with emphasis on compressible flows. The key features of our approach are threefold: (i) a metric-based mesh adaptation technique to generate an accurate mesh for a range of parameters, (ii) a general (i.e., independent of the underlying equations) registration procedure for the computation of a mapping $\Phi$ that tracks moving features of the solution field, and (iii) an hyper-reduced least-square Petrov-Galerkin reduced-order model for the rapid and reliable estimation of the mapped solution. We discuss a general paradigm -- which mimics the refinement loop considered in mesh adaptation -- to simultaneously construct the high-fidelity and the reduced-order approximations, and we discuss actionable strategies to accelerate the offline phase. We present extensive numerical investigations for a quasi-1D nozzle problem and for a two-dimensional inviscid flow past a Gaussian bump to display the many features of the methodology and to assess the performance for problems with discontinuous solutions.
Linear regression and classification models with repeated functional data are considered. For each statistical unit in the sample, a real-valued parameter is observed over time under different conditions. Two regression models based on fusion penalties are presented. The first one is a generalization of the variable fusion model based on the 1-nearest neighbor. The second one, called group fusion lasso, assumes some grouping structure of conditions and allows for homogeneity among the regression coefficient functions within groups. A finite sample numerical simulation and an application on EEG data are presented.
In this work, we address parametric non-stationary fluid dynamics problems within a model order reduction setting based on domain decomposition. Starting from the domain decomposition approach, we derive an optimal control problem, for which we present the convergence analysis. The snapshots for the high-fidelity model are obtained with the Finite Element discretisation, and the model order reduction is then proposed both in terms of time and physical parameters, with a standard POD-Galerkin projection. We test the proposed methodology on two fluid dynamics benchmarks: the non-stationary backward-facing step and lid-driven cavity flow. Finally, also in view of future works, we compare the intrusive POD--Galerkin approach with a non--intrusive approach based on Neural Networks.
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.
Navigating automated driving systems (ADSs) through complex driving environments is difficult. Predicting the driving behavior of surrounding human-driven vehicles (HDVs) is a critical component of an ADS. This paper proposes an enhanced motion-planning approach for an ADS in a highway-merging scenario. The proposed enhanced approach utilizes the results of two aspects: the driving behavior and long-term trajectory of surrounding HDVs, which are coupled using a hierarchical model that is used for the motion planning of an ADS to improve driving safety.
Developing an efficient computational scheme for high-dimensional Bayesian variable selection in generalised linear models and survival models has always been a challenging problem due to the absence of closed-form solutions for the marginal likelihood. The RJMCMC approach can be employed to samples model and coefficients jointly, but effective design of the transdimensional jumps of RJMCMC can be challenge, making it hard to implement. Alternatively, the marginal likelihood can be derived using data-augmentation scheme e.g. Polya-gamma data argumentation for logistic regression) or through other estimation methods. However, suitable data-augmentation schemes are not available for every generalised linear and survival models, and using estimations such as Laplace approximation or correlated pseudo-marginal to derive marginal likelihood within a locally informed proposal can be computationally expensive in the "large n, large p" settings. In this paper, three main contributions are presented. Firstly, we present an extended Point-wise implementation of Adaptive Random Neighbourhood Informed proposal (PARNI) to efficiently sample models directly from the marginal posterior distribution in both generalised linear models and survival models. Secondly, in the light of the approximate Laplace approximation, we also describe an efficient and accurate estimation method for the marginal likelihood which involves adaptive parameters. Additionally, we describe a new method to adapt the algorithmic tuning parameters of the PARNI proposal by replacing the Rao-Blackwellised estimates with the combination of a warm-start estimate and an ergodic average. We present numerous numerical results from simulated data and 8 high-dimensional gene fine mapping data-sets to showcase the efficiency of the novel PARNI proposal compared to the baseline add-delete-swap proposal.
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