We propose a new class of Markov chain Monte Carlo methods, called $k$-polar slice sampling ($k$-PSS), as a technical tool that interpolates between and extrapolates beyond uniform and polar slice sampling. By examining Wasserstein contraction rates and spectral gaps of $k$-PSS, we obtain strong quantitative results regarding its performance for different kinds of target distributions. Because $k$-PSS contains uniform and polar slice sampling as special cases, our results significantly advance the theoretical understanding of both of these methods. In particular, we prove realistic estimates of the convergence rates of uniform slice sampling for arbitrary multivariate Gaussian distributions on the one hand, and near-arbitrary multivariate t-distributions on the other. Furthermore, our results suggest that for heavy-tailed distributions, polar slice sampling performs dimension-independently well, whereas uniform slice sampling suffers a rather strong curse of dimensionality.
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In this paper, we develop an arbitrary-order locking-free enriched Galerkin method for the linear elasticity problem using the stress-displacement formulation in both two and three dimensions. The method is based on the mixed discontinuous Galerkin method in [30], but with a different stress approximation space that enriches the arbitrary order continuous Galerkin space with some piecewise symmetric-matrix valued polynomials. We prove that the method is well-posed and provide a parameter-robust error estimate, which confirms the locking-free property of the EG method. We present some numerical examples in two and three dimensions to demonstrate the effectiveness of the proposed method.
We present a framework for the efficient computation of optimal Bayesian decisions under intractable likelihoods, by learning a surrogate model for the expected utility (or its distribution) as a function of the action and data spaces. We leverage recent advances in simulation-based inference and Bayesian optimization to develop active learning schemes to choose where in parameter and action spaces to simulate. This allows us to learn the optimal action in as few simulations as possible. The resulting framework is extremely simulation efficient, typically requiring fewer model calls than the associated posterior inference task alone, and a factor of $100-1000$ more efficient than Monte-Carlo based methods. Our framework opens up new capabilities for performing Bayesian decision making, particularly in the previously challenging regime where likelihoods are intractable, and simulations expensive.
Chaotic systems make long-horizon forecasts difficult because small perturbations in initial conditions cause trajectories to diverge at an exponential rate. In this setting, neural operators trained to minimize squared error losses, while capable of accurate short-term forecasts, often fail to reproduce statistical or structural properties of the dynamics over longer time horizons and can yield degenerate results. In this paper, we propose an alternative framework designed to preserve invariant measures of chaotic attractors that characterize the time-invariant statistical properties of the dynamics. Specifically, in the multi-environment setting (where each sample trajectory is governed by slightly different dynamics), we consider two novel approaches to training with noisy data. First, we propose a loss based on the optimal transport distance between the observed dynamics and the neural operator outputs. This approach requires expert knowledge of the underlying physics to determine what statistical features should be included in the optimal transport loss. Second, we show that a contrastive learning framework, which does not require any specialized prior knowledge, can preserve statistical properties of the dynamics nearly as well as the optimal transport approach. On a variety of chaotic systems, our method is shown empirically to preserve invariant measures of chaotic attractors.
In industrial applications, it is common to scan objects on a moving conveyor belt. If slice-wise 2D computed tomography (CT) measurements of the moving object are obtained we call it a sequential scanning geometry. In this case, each slice on its own does not carry sufficient information to reconstruct a useful tomographic image. Thus, here we propose the use of a Dimension reduced Kalman Filter to accumulate information between slices and allow for sufficiently accurate reconstructions for further assessment of the object. Additionally, we propose to use an unsupervised clustering approach known as Density Peak Advanced, to perform a segmentation and spot density anomalies in the internal structure of the reconstructed objects. We evaluate the method in a proof of concept study for the application of wood log scanning for the industrial sawing process, where the goal is to spot anomalies within the wood log to allow for optimal sawing patterns. Reconstruction and segmentation quality are evaluated from experimental measurement data for various scenarios of severely undersampled X-measurements. Results show clearly that an improvement in reconstruction quality can be obtained by employing the Dimension reduced Kalman Filter allowing to robustly obtain the segmented logs.
Graph Neural Networks (GNNs) are a broad class of connectionist models for graph processing. Recent studies have shown that GNNs can approximate any function on graphs, modulo the equivalence relation on graphs defined by the Weisfeiler--Lehman (WL) test. However, these results suffer from some limitations, both because they were derived using the Stone--Weierstrass theorem -- which is existential in nature, -- and because they assume that the target function to be approximated must be continuous. Furthermore, all current results are dedicated to graph classification/regression tasks, where the GNN must produce a single output for the whole graph, while also node classification/regression problems, in which an output is returned for each node, are very common. In this paper, we propose an alternative way to demonstrate the approximation capability of GNNs that overcomes these limitations. Indeed, we show that GNNs are universal approximators in probability for node classification/regression tasks, as they can approximate any measurable function that satisfies the 1--WL equivalence on nodes. The proposed theoretical framework allows the approximation of generic discontinuous target functions and also suggests the GNN architecture that can reach a desired approximation. In addition, we provide a bound on the number of the GNN layers required to achieve the desired degree of approximation, namely $2r-1$, where $r$ is the maximum number of nodes for the graphs in the domain.
Causal representation learning algorithms discover lower-dimensional representations of data that admit a decipherable interpretation of cause and effect; as achieving such interpretable representations is challenging, many causal learning algorithms utilize elements indicating prior information, such as (linear) structural causal models, interventional data, or weak supervision. Unfortunately, in exploratory causal representation learning, such elements and prior information may not be available or warranted. Alternatively, scientific datasets often have multiple modalities or physics-based constraints, and the use of such scientific, multimodal data has been shown to improve disentanglement in fully unsupervised settings. Consequently, we introduce a causal representation learning algorithm (causalPIMA) that can use multimodal data and known physics to discover important features with causal relationships. Our innovative algorithm utilizes a new differentiable parametrization to learn a directed acyclic graph (DAG) together with a latent space of a variational autoencoder in an end-to-end differentiable framework via a single, tractable evidence lower bound loss function. We place a Gaussian mixture prior on the latent space and identify each of the mixtures with an outcome of the DAG nodes; this novel identification enables feature discovery with causal relationships. Tested against a synthetic and a scientific dataset, our results demonstrate the capability of learning an interpretable causal structure while simultaneously discovering key features in a fully unsupervised setting.
Pretrained transformers exhibit the remarkable ability of in-context learning (ICL): they can learn tasks from just a few examples provided in the prompt without updating any weights. This raises a foundational question: can ICL solve fundamentally $\textit{new}$ tasks that are very different from those seen during pretraining? To probe this question, we examine ICL's performance on linear regression while varying the diversity of tasks in the pretraining dataset. We empirically demonstrate a $\textit{task diversity threshold}$ for the emergence of ICL. Below this threshold, the pretrained transformer cannot solve unseen regression tasks, instead behaving like a Bayesian estimator with the $\textit{non-diverse pretraining task distribution}$ as the prior. Beyond this threshold, the transformer significantly outperforms this estimator; its behavior aligns with that of ridge regression, corresponding to a Gaussian prior over $\textit{all tasks}$, including those not seen during pretraining. Thus, when pretrained on data with task diversity greater than the threshold, transformers $\textit{can}$ optimally solve fundamentally new tasks in-context. Importantly, this capability hinges on it deviating from the Bayes optimal estimator with the pretraining distribution as the prior. This study also explores the effect of regularization, model capacity and task structure and underscores, in a concrete example, the critical role of task diversity, alongside data and model scale, in the emergence of ICL. Code is available at //github.com/mansheej/icl-task-diversity.
The optimization of open-loop shallow geothermal systems, which includes both design and operational aspects, is an important research area aimed at improving their efficiency and sustainability and the effective management of groundwater as a shallow geothermal resource. This paper investigates various approaches to address optimization problems arising from these research and implementation questions about GWHP systems. The identified optimization approaches are thoroughly analyzed based on criteria such as computational cost and applicability. Moreover, a novel classification scheme is introduced that categorizes the approaches according to the types of groundwater simulation model and the optimization algorithm used. Simulation models are divided into two types: numerical and simplified (analytical or data-driven) models, while optimization algorithms are divided into gradient-based and derivative-free algorithms. Finally, a comprehensive review of existing approaches in the literature is provided, highlighting their strengths and limitations and offering recommendations for both the use of existing approaches and the development of new, improved ones in this field.
In this paper we address the problem of testing whether two observed trees $(t,t')$ are sampled either independently or from a joint distribution under which they are correlated. This problem, which we refer to as correlation detection in trees, plays a key role in the study of graph alignment for two correlated random graphs. Motivated by graph alignment, we investigate the conditions of existence of one-sided tests, i.e. tests which have vanishing type I error and non-vanishing power in the limit of large tree depth. For the correlated Galton-Watson model with Poisson offspring of mean $\lambda>0$ and correlation parameter $s \in (0,1)$, we identify a phase transition in the limit of large degrees at $s = \sqrt{\alpha}$, where $\alpha \sim 0.3383$ is Otter's constant. Namely, we prove that no such test exists for $s \leq \sqrt{\alpha}$, and that such a test exists whenever $s > \sqrt{\alpha}$, for $\lambda$ large enough. This result sheds new light on the graph alignment problem in the sparse regime (with $O(1)$ average node degrees) and on the performance of the MPAlign method studied in Ganassali et al. (2021), Piccioli et al. (2021), proving in particular the conjecture of Piccioli et al. (2021) that MPAlign succeeds in the partial recovery task for correlation parameter $s>\sqrt{\alpha}$ provided the average node degree $\lambda$ is large enough. As a byproduct, we identify a new family of orthogonal polynomials for the Poisson-Galton-Watson measure which enjoy remarkable properties. These polynomials may be of independent interest for a variety of problems involving graphs, trees or branching processes, beyond the scope of graph alignment.
When modeling a vector of risk variables, extreme scenarios are often of special interest. The peaks-over-thresholds method hinges on the notion that, asymptotically, the excesses over a vector of high thresholds follow a multivariate generalized Pareto distribution. However, existing literature has primarily concentrated on the setting when all risk variables are always large simultaneously. In reality, this assumption is often not met, especially in high dimensions. In response to this limitation, we study scenarios where distinct groups of risk variables may exhibit joint extremes while others do not. These discernible groups are derived from the angular measure inherent in the corresponding max-stable distribution, whence the term extreme direction. We explore such extreme directions within the framework of multivariate generalized Pareto distributions, with a focus on their probability density functions in relation to an appropriate dominating measure. Furthermore, we provide a stochastic construction that allows any prespecified set of risk groups to constitute the distribution's extreme directions. This construction takes the form of a smoothed max-linear model and accommodates the full spectrum of conceivable max-stable dependence structures. Additionally, we introduce a generic simulation algorithm tailored for multivariate generalized Pareto distributions, offering specific implementations for extensions of the logistic and H\"usler-Reiss families capable of carrying arbitrary extreme directions.
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