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This paper proposes a flexible framework for inferring large-scale time-varying and time-lagged correlation networks from multivariate or high-dimensional non-stationary time series with piecewise smooth trends. Built on a novel and unified multiple-testing procedure of time-lagged cross-correlation functions with a fixed or diverging number of lags, our method can accurately disclose flexible time-varying network structures associated with complex functional structures at all time points. We broaden the applicability of our method to the structure breaks by developing difference-based nonparametric estimators of cross-correlations, achieve accurate family-wise error control via a bootstrap-assisted procedure adaptive to the complex temporal dynamics, and enhance the probability of recovering the time-varying network structures using a new uniform variance reduction technique. We prove the asymptotic validity of the proposed method and demonstrate its effectiveness in finite samples through simulation studies and empirical applications.

Reliable uncertainty quantification on RUL prediction is crucial for informative decision-making in predictive maintenance. In this context, we assess some of the latest developments in the field of uncertainty quantification for prognostics deep learning. This includes the state-of-the-art variational inference algorithms for Bayesian neural networks (BNN) as well as popular alternatives such as Monte Carlo Dropout (MCD), deep ensembles (DE) and heteroscedastic neural networks (HNN). All the inference techniques share the same inception deep learning architecture as a functional model. We performed hyperparameter search to optimize the main variational and learning parameters of the algorithms. The performance of the methods is evaluated on a subset of the large NASA NCMAPSS dataset for aircraft engines. The assessment includes RUL prediction accuracy, the quality of predictive uncertainty, and the possibility to break down the total predictive uncertainty into its aleatoric and epistemic parts. The results show no method clearly outperforms the others in all the situations. Although all methods are close in terms of accuracy, we find differences in the way they estimate uncertainty. Thus, DE and MCD generally provide more conservative predictive uncertainty than BNN. Surprisingly, HNN can achieve strong results without the added training complexity and extra parameters of the BNN. For tasks like active learning where a separation of epistemic and aleatoric uncertainty is required, radial BNN and MCD seem the best options.

A current assumption of most clustering methods is that the training data and future data are taken from the same distribution. However, this assumption may not hold in some real-world scenarios. In this paper, we propose an importance sampling based deterministic annealing approach (ISDA) for clustering problems which minimizes the worst case of expected distortions under the constraint of distribution deviation. The distribution deviation constraint can be converted to the constraint over a set of weight distributions centered on the uniform distribution derived from importance sampling. The objective of the proposed approach is to minimize the loss under maximum degradation hence the resulting problem is a constrained minimax optimization problem which can be reformulated to an unconstrained problem using the Lagrange method and be solved by the quasi-newton algorithm. Experiment results on synthetic datasets and a real-world load forecasting problem validate the effectiveness of the proposed ISDA. Furthermore, we show that fuzzy c-means is a special case of ISDA with the logarithmic distortion. This observation sheds a new light on the relationship between fuzzy c-means and deterministic annealing clustering algorithms and provides an interesting physical and information-theoretical interpretation for fuzzy exponent $m$.

Accurate modeling of moving boundaries and interfaces is a difficulty present in many situations of computational mechanics. We use a new approach, X-Mesh, to simulate with the finite element method the interaction between two immiscible flows while keeping an accurate and sharp description of the interface without remeshing. The surface tension between the two fluids is added thanks to the ghost fluid method which when coupled with X-Mesh allows us to be exactly sharp in the pressure jump. This reduces the parasitic currents due to the surface tension down to the numerical precision.

Learning causal relationships between variables is a fundamental task in causal inference and directed acyclic graphs (DAGs) are a popular choice to represent the causal relationships. As one can recover a causal graph only up to its Markov equivalence class from observations, interventions are often used for the recovery task. Interventions are costly in general and it is important to design algorithms that minimize the number of interventions performed. In this work, we study the problem of identifying the smallest set of interventions required to learn the causal relationships between a subset of edges (target edges). Under the assumptions of faithfulness, causal sufficiency, and ideal interventions, we study this problem in two settings: when the underlying ground truth causal graph is known (subset verification) and when it is unknown (subset search). For the subset verification problem, we provide an efficient algorithm to compute a minimum sized interventional set; we further extend these results to bounded size non-atomic interventions and node-dependent interventional costs. For the subset search problem, in the worst case, we show that no algorithm (even with adaptivity or randomization) can achieve an approximation ratio that is asymptotically better than the vertex cover of the target edges when compared with the subset verification number. This result is surprising as there exists a logarithmic approximation algorithm for the search problem when we wish to recover the whole causal graph. To obtain our results, we prove several interesting structural properties of interventional causal graphs that we believe have applications beyond the subset verification/search problems studied here.

The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.

Due to their increasing spread, confidence in neural network predictions became more and more important. However, basic neural networks do not deliver certainty estimates or suffer from over or under confidence. Many researchers have been working on understanding and quantifying uncertainty in a neural network's prediction. As a result, different types and sources of uncertainty have been identified and a variety of approaches to measure and quantify uncertainty in neural networks have been proposed. This work gives a comprehensive overview of uncertainty estimation in neural networks, reviews recent advances in the field, highlights current challenges, and identifies potential research opportunities. It is intended to give anyone interested in uncertainty estimation in neural networks a broad overview and introduction, without presupposing prior knowledge in this field. A comprehensive introduction to the most crucial sources of uncertainty is given and their separation into reducible model uncertainty and not reducible data uncertainty is presented. The modeling of these uncertainties based on deterministic neural networks, Bayesian neural networks, ensemble of neural networks, and test-time data augmentation approaches is introduced and different branches of these fields as well as the latest developments are discussed. For a practical application, we discuss different measures of uncertainty, approaches for the calibration of neural networks and give an overview of existing baselines and implementations. Different examples from the wide spectrum of challenges in different fields give an idea of the needs and challenges regarding uncertainties in practical applications. Additionally, the practical limitations of current methods for mission- and safety-critical real world applications are discussed and an outlook on the next steps towards a broader usage of such methods is given.

Residual networks (ResNets) have displayed impressive results in pattern recognition and, recently, have garnered considerable theoretical interest due to a perceived link with neural ordinary differential equations (neural ODEs). This link relies on the convergence of network weights to a smooth function as the number of layers increases. We investigate the properties of weights trained by stochastic gradient descent and their scaling with network depth through detailed numerical experiments. We observe the existence of scaling regimes markedly different from those assumed in neural ODE literature. Depending on certain features of the network architecture, such as the smoothness of the activation function, one may obtain an alternative ODE limit, a stochastic differential equation or neither of these. These findings cast doubts on the validity of the neural ODE model as an adequate asymptotic description of deep ResNets and point to an alternative class of differential equations as a better description of the deep network limit.

The Bayesian paradigm has the potential to solve core issues of deep neural networks such as poor calibration and data inefficiency. Alas, scaling Bayesian inference to large weight spaces often requires restrictive approximations. In this work, we show that it suffices to perform inference over a small subset of model weights in order to obtain accurate predictive posteriors. The other weights are kept as point estimates. This subnetwork inference framework enables us to use expressive, otherwise intractable, posterior approximations over such subsets. In particular, we implement subnetwork linearized Laplace: We first obtain a MAP estimate of all weights and then infer a full-covariance Gaussian posterior over a subnetwork. We propose a subnetwork selection strategy that aims to maximally preserve the model's predictive uncertainty. Empirically, our approach is effective compared to ensembles and less expressive posterior approximations over full networks.

Deep convolutional neural networks (CNNs) have recently achieved great success in many visual recognition tasks. However, existing deep neural network models are computationally expensive and memory intensive, hindering their deployment in devices with low memory resources or in applications with strict latency requirements. Therefore, a natural thought is to perform model compression and acceleration in deep networks without significantly decreasing the model performance. During the past few years, tremendous progress has been made in this area. In this paper, we survey the recent advanced techniques for compacting and accelerating CNNs model developed. These techniques are roughly categorized into four schemes: parameter pruning and sharing, low-rank factorization, transferred/compact convolutional filters, and knowledge distillation. Methods of parameter pruning and sharing will be described at the beginning, after that the other techniques will be introduced. For each scheme, we provide insightful analysis regarding the performance, related applications, advantages, and drawbacks etc. Then we will go through a few very recent additional successful methods, for example, dynamic capacity networks and stochastic depths networks. After that, we survey the evaluation matrix, the main datasets used for evaluating the model performance and recent benchmarking efforts. Finally, we conclude this paper, discuss remaining challenges and possible directions on this topic.