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This work introduces a reduced order modeling (ROM) framework for the solution of parameterized second-order linear elliptic partial differential equations formulated on unfitted geometries. The goal is to construct efficient projection-based ROMs, which rely on techniques such as the reduced basis method and discrete empirical interpolation. The presence of geometrical parameters in unfitted domain discretizations entails challenges for the application of standard ROMs. Therefore, in this work we propose a methodology based on i) extension of snapshots on the background mesh and ii) localization strategies to decrease the number of reduced basis functions. The method we obtain is computationally efficient and accurate, while it is agnostic with respect to the underlying discretization choice. We test the applicability of the proposed framework with numerical experiments on two model problems, namely the Poisson and linear elasticity problems. In particular, we study several benchmarks formulated on two-dimensional, trimmed domains discretized with splines and we observe a significant reduction of the online computational cost compared to standard ROMs for the same level of accuracy. Moreover, we show the applicability of our methodology to a three-dimensional geometry of a linear elastic problem.

Probabilistic models based on continuous latent spaces, such as variational autoencoders, can be understood as uncountable mixture models where components depend continuously on the latent code. They have proven to be expressive tools for generative and probabilistic modelling, but are at odds with tractable probabilistic inference, that is, computing marginals and conditionals of the represented probability distribution. Meanwhile, tractable probabilistic models such as probabilistic circuits (PCs) can be understood as hierarchical discrete mixture models, and thus are capable of performing exact inference efficiently but often show subpar performance in comparison to continuous latent-space models. In this paper, we investigate a hybrid approach, namely continuous mixtures of tractable models with a small latent dimension. While these models are analytically intractable, they are well amenable to numerical integration schemes based on a finite set of integration points. With a large enough number of integration points the approximation becomes de-facto exact. Moreover, for a finite set of integration points, the integration method effectively compiles the continuous mixture into a standard PC. In experiments, we show that this simple scheme proves remarkably effective, as PCs learnt this way set new state of the art for tractable models on many standard density estimation benchmarks.

In this paper we discuss how to evaluate the differences between fitted logistic regression models across sub-populations. Our motivating example is in studying computerized diagnosis for learning disabilities, where sub-populations based on gender may or may not require separate models. In this context, significance tests for hypotheses of no difference between populations may provide perverse incentives, as larger variances and smaller samples increase the probability of not-rejecting the null. We argue that equivalence testing for a prespecified tolerance level on population differences incentivizes accuracy in the inference. We develop a cascading set of equivalence tests, in which each test addresses a different aspect of the model: the way the phenomenon is coded in the regression coefficients, the individual predictions in the per example log odds ratio and the overall accuracy in the mean square prediction error. For each equivalence test, we propose a strategy for setting the equivalence thresholds. The large-sample approximations are validated using simulations. For diagnosis data, we show examples for equivalent and non-equivalent models.

A fundamental open problem in deep learning theory is how to define and understand the stability of stochastic gradient descent (SGD) close to a fixed point. Conventional literature relies on the convergence of statistical moments, esp., the variance, of the parameters to quantify the stability. We revisit the definition of stability for SGD and use the \textit{convergence in probability} condition to define the \textit{probabilistic stability} of SGD. The proposed stability directly answers a fundamental question in deep learning theory: how SGD selects a meaningful solution for a neural network from an enormous number of solutions that may overfit badly. To achieve this, we show that only under the lens of probabilistic stability does SGD exhibit rich and practically relevant phases of learning, such as the phases of the complete loss of stability, incorrect learning, convergence to low-rank saddles, and correct learning. When applied to a neural network, these phase diagrams imply that SGD prefers low-rank saddles when the underlying gradient is noisy, thereby improving the learning performance. This result is in sharp contrast to the conventional wisdom that SGD prefers flatter minima to sharp ones, which we find insufficient to explain the experimental data. We also prove that the probabilistic stability of SGD can be quantified by the Lyapunov exponents of the SGD dynamics, which can easily be measured in practice. Our work potentially opens a new venue for addressing the fundamental question of how the learning algorithm affects the learning outcome in deep learning.

Recently, addressing spatial confounding has become a major topic in spatial statistics. However, the literature has provided conflicting definitions, and many proposed definitions do not address the issue of confounding as it is understood in causal inference. We define spatial confounding as the existence of an unmeasured causal confounder with a spatial structure. We present a causal inference framework for nonparametric identification of the causal effect of a continuous exposure on an outcome in the presence of spatial confounding. We propose double machine learning (DML), a procedure in which flexible models are used to regress both the exposure and outcome variables on confounders to arrive at a causal estimator with favorable robustness properties and convergence rates, and we prove that this approach is consistent and asymptotically normal under spatial dependence. As far as we are aware, this is the first approach to spatial confounding that does not rely on restrictive parametric assumptions (such as linearity, effect homogeneity, or Gaussianity) for both identification and estimation. We demonstrate the advantages of the DML approach analytically and in simulations. We apply our methods and reasoning to a study of the effect of fine particulate matter exposure during pregnancy on birthweight in California.

Classic algorithms and machine learning systems like neural networks are both abundant in everyday life. While classic computer science algorithms are suitable for precise execution of exactly defined tasks such as finding the shortest path in a large graph, neural networks allow learning from data to predict the most likely answer in more complex tasks such as image classification, which cannot be reduced to an exact algorithm. To get the best of both worlds, this thesis explores combining both concepts leading to more robust, better performing, more interpretable, more computationally efficient, and more data efficient architectures. The thesis formalizes the idea of algorithmic supervision, which allows a neural network to learn from or in conjunction with an algorithm. When integrating an algorithm into a neural architecture, it is important that the algorithm is differentiable such that the architecture can be trained end-to-end and gradients can be propagated back through the algorithm in a meaningful way. To make algorithms differentiable, this thesis proposes a general method for continuously relaxing algorithms by perturbing variables and approximating the expectation value in closed form, i.e., without sampling. In addition, this thesis proposes differentiable algorithms, such as differentiable sorting networks, differentiable renderers, and differentiable logic gate networks. Finally, this thesis presents alternative training strategies for learning with algorithms.

The development of autonomous agents which can interact with other agents to accomplish a given task is a core area of research in artificial intelligence and machine learning. Towards this goal, the Autonomous Agents Research Group develops novel machine learning algorithms for autonomous systems control, with a specific focus on deep reinforcement learning and multi-agent reinforcement learning. Research problems include scalable learning of coordinated agent policies and inter-agent communication; reasoning about the behaviours, goals, and composition of other agents from limited observations; and sample-efficient learning based on intrinsic motivation, curriculum learning, causal inference, and representation learning. This article provides a broad overview of the ongoing research portfolio of the group and discusses open problems for future directions.

Graph machine learning has been extensively studied in both academic and industry. However, as the literature on graph learning booms with a vast number of emerging methods and techniques, it becomes increasingly difficult to manually design the optimal machine learning algorithm for different graph-related tasks. To tackle the challenge, automated graph machine learning, which aims at discovering the best hyper-parameter and neural architecture configuration for different graph tasks/data without manual design, is gaining an increasing number of attentions from the research community. In this paper, we extensively discuss automated graph machine approaches, covering hyper-parameter optimization (HPO) and neural architecture search (NAS) for graph machine learning. We briefly overview existing libraries designed for either graph machine learning or automated machine learning respectively, and further in depth introduce AutoGL, our dedicated and the world's first open-source library for automated graph machine learning. Last but not least, we share our insights on future research directions for automated graph machine learning. This paper is the first systematic and comprehensive discussion of approaches, libraries as well as directions for automated graph machine learning.

Graph Neural Networks (GNNs) have recently become increasingly popular due to their ability to learn complex systems of relations or interactions arising in a broad spectrum of problems ranging from biology and particle physics to social networks and recommendation systems. Despite the plethora of different models for deep learning on graphs, few approaches have been proposed thus far for dealing with graphs that present some sort of dynamic nature (e.g. evolving features or connectivity over time). In this paper, we present Temporal Graph Networks (TGNs), a generic, efficient framework for deep learning on dynamic graphs represented as sequences of timed events. Thanks to a novel combination of memory modules and graph-based operators, TGNs are able to significantly outperform previous approaches being at the same time more computationally efficient. We furthermore show that several previous models for learning on dynamic graphs can be cast as specific instances of our framework. We perform a detailed ablation study of different components of our framework and devise the best configuration that achieves state-of-the-art performance on several transductive and inductive prediction tasks for dynamic graphs.

Dynamic programming (DP) solves a variety of structured combinatorial problems by iteratively breaking them down into smaller subproblems. In spite of their versatility, DP algorithms are usually non-differentiable, which hampers their use as a layer in neural networks trained by backpropagation. To address this issue, we propose to smooth the max operator in the dynamic programming recursion, using a strongly convex regularizer. This allows to relax both the optimal value and solution of the original combinatorial problem, and turns a broad class of DP algorithms into differentiable operators. Theoretically, we provide a new probabilistic perspective on backpropagating through these DP operators, and relate them to inference in graphical models. We derive two particular instantiations of our framework, a smoothed Viterbi algorithm for sequence prediction and a smoothed DTW algorithm for time-series alignment. We showcase these instantiations on two structured prediction tasks and on structured and sparse attention for neural machine translation.