Accurate simulation of granular flow dynamics is crucial for assessing various geotechnical risks, including landslides and debris flows. Granular flows involve a dynamic rearrangement of particles exhibiting complex transitions from solid-like to fluid-like responses. Traditional continuum and discrete numerical methods are limited by their computational cost in simulating large-scale systems. Statistical or machine learning-based models offer an alternative. Still, they are largely empirical, based on a limited set of parameters. Due to their permutation-dependent learning, traditional machine learning-based models require huge training data to generalize. To resolve these problems, we use a graph neural network, a state-of-the-art machine learning architecture that learns local interactions. Graphs represent the state of dynamically changing granular flows and the interaction laws, such as energy and momentum exchange between grains. We develop a graph neural network-based simulator (GNS) that takes the current state of granular flow and predicts the next state using Euler explicit integration by learning the local interaction laws. We train GNS on different granular trajectories. We then assess the performance of GNS by predicting granular column collapse. GNS accurately predicts flow dynamics for column collapses with different aspect ratios unseen during training. GNS is hundreds of times faster than high-fidelity numerical simulators. The model also generalizes to domains much larger than the training data, handling more than twice the number of particles than it was trained on.
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This article presents factor copula approaches to model temporal dependency of non- Gaussian (continuous/discrete) longitudinal data. Factor copula models are canonical vine copulas which explain the underlying dependence structure of a multivariate data through latent variables, and therefore can be easily interpreted and implemented to unbalanced longitudinal data. We develop regression models for continuous, binary and ordinal longitudinal data including covariates, by using factor copula constructions with subject-specific latent variables. Considering homogeneous within-subject dependence, our proposed models allow for feasible parametric inference in moderate to high dimensional situations, using two-stage (IFM) estimation method. We assess the finite sample performance of the proposed models with extensive simulation studies. In the empirical analysis, the proposed models are applied for analysing different longitudinal responses of two real world data sets. Moreover, we compare the performances of these models with some widely used random effect models using standard model selection techniques and find substantial improvements. Our studies suggest that factor copula models can be good alternatives to random effect models and can provide better insights to temporal dependency of longitudinal data of arbitrary nature.
Granular flow problems characterized by large deformations are widespread in various applications, including coastal and geotechnical engineering. The paper deals with the application of a rigid-perfectly plastic two-phase model extended by the Drucker-Prager yield criterion to simulate granular media with a finite volume flow solver (FV). The model refers to the combination of a Bingham fluid and an Eulerian strain measure to assess the failure region of granular dam slides. A monolithic volume-of-fluid (VoF) method is used to distinguish between the air and granular phases, both governed by the incompressible Navier-Stokes equations. The numerical framework enables modeling of large displacements and arbitrary shapes for large-scale applications. The displayed validation and verification focuses on the rigid-perfectly plastic material model for non-cohesive and cohesive materials with varying angles of repose. Results indicate a good agreement of the predicted soil surface and strain results with experimental and numerical data.
Effect modification occurs when the impact of the treatment on an outcome varies based on the levels of other covariates known as effect modifiers. Modeling of these effect differences is important for etiological goals and for purposes of optimizing treatment. Structural nested mean models (SNMMs) are useful causal models for estimating the potentially heterogeneous effect of a time-varying exposure on the mean of an outcome in the presence of time-varying confounding. In longitudinal health studies, information on many demographic, behavioural, biological, and clinical covariates may be available, among which some might cause heterogeneous treatment effects. A data-driven approach for selecting the effect modifiers of an exposure may be necessary if these effect modifiers are \textit{a priori} unknown and need to be identified. Although variable selection techniques are available in the context of estimating conditional average treatment effects using marginal structural models, or in the context of estimating optimal dynamic treatment regimens, all of these methods consider an outcome measured at a single point in time. In the context of an SNMM for repeated outcomes, we propose a doubly robust penalized G-estimator for the causal effect of a time-varying exposure with a simultaneous selection of effect modifiers and prove the oracle property of our estimator. We conduct a simulation study to evaluate the performance of the proposed estimator in finite samples and for verification of its double-robustness property. Our work is motivated by a study of hemodiafiltration for treating patients with end-stage renal disease at the Centre Hospitalier de l'Universit\'e de Montr\'eal.
We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically performed using multicomponent partial differential equations (PDEs) with moving interfaces. The inherent randomness of the PDE initial conditions (grain seeds) necessitates ensemble simulations to predict microstructure statistics, e.g., grain size, aspect ratio, and crystallographic orientation. Currently such ensemble simulations are prohibitively expensive and surrogates are necessary. In GrainGNN, we use a dynamic graph to represent interface motion and topological changes due to grain coarsening. We use a reduced representation of the microstructure using hand-crafted features; we combine pattern finding and altering graph algorithms with two neural networks, a classifier (for topological changes) and a regressor (for interface motion). Both networks have an encoder-decoder architecture; the encoder has a multi-layer transformer long-short-term-memory architecture; the decoder is a single layer perceptron. We evaluate GrainGNN by comparing it to high-fidelity phase field simulations for in-distribution and out-of-distribution grain configurations for solidification under laser power bed fusion conditions. GrainGNN results in 80\%--90\% pointwise accuracy; and nearly identical distributions of scalar quantities of interest (QoI) between phase field and GrainGNN simulations compared using Kolmogorov-Smirnov test. GrainGNN's inference speedup (PyTorch on single x86 CPU) over a high-fidelity phase field simulation (CUDA on a single NVIDIA A100 GPU) is 150$\times$--2000$\times$ for 100-initial grain problem. Further, using GrainGNN, we model the formation of 11,600 grains in 220 seconds on a single CPU core.
We prove that, for each fixed genus g, the portion of semigroups belonging to infinite chains in the semigroup tree approaches 0 as the genus grows to infinite. This problem has been open since 2009.
We present a complete numerical analysis for a general discretization of a coupled flow-mechanics model in fractured porous media, considering single-phase flows and including frictionless contact at matrix-fracture interfaces, as well as nonlinear poromechanical coupling. Fractures are described as planar surfaces, yielding the so-called mixed- or hybrid-dimensional models. Small displacements and a linear elastic behavior are considered for the matrix. The model accounts for discontinuous fluid pressures at matrix-fracture interfaces in order to cover a wide range of normal fracture conductivities. The numerical analysis is carried out in the Gradient Discretization framework, encompassing a large family of conforming and nonconforming discretizations. The convergence result also yields, as a by-product, the existence of a weak solution to the continuous model. A numerical experiment in 2D is presented to support the obtained result, employing a Hybrid Finite Volume scheme for the flow and second-order finite elements ($\mathbb P_2$) for the mechanical displacement coupled with face-wise constant ($\mathbb P_0$) Lagrange multipliers on fractures, representing normal stresses, to discretize the contact conditions.
Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitation by leveraging both expensive and cheap data sources. In particular, we consider training sets constructed from coupled-cluster (CC) and density function theory (DFT) data. We report that multitask surrogates can predict at CC level accuracy with a reduction to data generation cost by over an order of magnitude. Of note, our approach allows the training set to include DFT data generated by a heterogeneous mix of exchange-correlation functionals without imposing any artificial hierarchy on functional accuracy. More generally, the multitask framework can accommodate a wider range of training set structures -- including full disparity between the different levels of fidelity -- than existing kernel approaches based on $\Delta$-learning, though we show that the accuracy of the two approaches can be similar. Consequently, multitask regression can be a tool for reducing data generation costs even further by opportunistically exploiting existing data sources.
We present a theoretical foundation regarding the boundedness of the t-SNE algorithm. t-SNE employs gradient descent iteration with Kullback-Leibler (KL) divergence as the objective function, aiming to identify a set of points that closely resemble the original data points in a high-dimensional space, minimizing KL divergence. Investigating t-SNE properties such as perplexity and affinity under a weak convergence assumption on the sampled dataset, we examine the behavior of points generated by t-SNE under continuous gradient flow. Demonstrating that points generated by t-SNE remain bounded, we leverage this insight to establish the existence of a minimizer for KL divergence.
Adversarial generative models, such as Generative Adversarial Networks (GANs), are widely applied for generating various types of data, i.e., images, text, and audio. Accordingly, its promising performance has led to the GAN-based adversarial attack methods in the white-box and black-box attack scenarios. The importance of transferable black-box attacks lies in their ability to be effective across different models and settings, more closely aligning with real-world applications. However, it remains challenging to retain the performance in terms of transferable adversarial examples for such methods. Meanwhile, we observe that some enhanced gradient-based transferable adversarial attack algorithms require prolonged time for adversarial sample generation. Thus, in this work, we propose a novel algorithm named GE-AdvGAN to enhance the transferability of adversarial samples whilst improving the algorithm's efficiency. The main approach is via optimising the training process of the generator parameters. With the functional and characteristic similarity analysis, we introduce a novel gradient editing (GE) mechanism and verify its feasibility in generating transferable samples on various models. Moreover, by exploring the frequency domain information to determine the gradient editing direction, GE-AdvGAN can generate highly transferable adversarial samples while minimizing the execution time in comparison to the state-of-the-art transferable adversarial attack algorithms. The performance of GE-AdvGAN is comprehensively evaluated by large-scale experiments on different datasets, which results demonstrate the superiority of our algorithm. The code for our algorithm is available at: //github.com/LMBTough/GE-advGAN
We consider a general multivariate model where univariate marginal distributions are known up to a parameter vector and we are interested in estimating that parameter vector without specifying the joint distribution, except for the marginals. If we assume independence between the marginals and maximize the resulting quasi-likelihood, we obtain a consistent but inefficient QMLE estimator. If we assume a parametric copula (other than independence) we obtain a full MLE, which is efficient but only under a correct copula specification and may be biased if the copula is misspecified. Instead we propose a sieve MLE estimator (SMLE) which improves over QMLE but does not have the drawbacks of full MLE. We model the unknown part of the joint distribution using the Bernstein-Kantorovich polynomial copula and assess the resulting improvement over QMLE and over misspecified FMLE in terms of relative efficiency and robustness. We derive the asymptotic distribution of the new estimator and show that it reaches the relevant semiparametric efficiency bound. Simulations suggest that the sieve MLE can be almost as efficient as FMLE relative to QMLE provided there is enough dependence between the marginals. We demonstrate practical value of the new estimator with several applications. First, we apply SMLE in an insurance context where we build a flexible semi-parametric claim loss model for a scenario where one of the variables is censored. As in simulations, the use of SMLE leads to tighter parameter estimates. Next, we consider financial risk management examples and show how the use of SMLE leads to superior Value-at-Risk predictions. The paper comes with an online archive which contains all codes and datasets.
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