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Control certificates based on barrier functions have been a powerful tool to generate probably safe control policies for dynamical systems. However, existing methods based on barrier certificates are normally for white-box systems with differentiable dynamics, which makes them inapplicable to many practical applications where the system is a black-box and cannot be accurately modeled. On the other side, model-free reinforcement learning (RL) methods for black-box systems suffer from lack of safety guarantees and low sampling efficiency. In this paper, we propose a novel method that can learn safe control policies and barrier certificates for black-box dynamical systems, without requiring for an accurate system model. Our method re-designs the loss function to back-propagate gradient to the control policy even when the black-box dynamical system is non-differentiable, and we show that the safety certificates hold on the black-box system. Empirical results in simulation show that our method can significantly improve the performance of the learned policies by achieving nearly 100% safety and goal reaching rates using much fewer training samples, compared to state-of-the-art black-box safe control methods. Our learned agents can also generalize to unseen scenarios while keeping the original performance. The source code can be found at //github.com/Zengyi-Qin/bcbf.

The study of multiphase flow is essential for understanding the complex interactions of various materials. In particular, when designing chemical reactors such as fluidized bed reactors (FBR), a detailed understanding of the hydrodynamics is critical for optimizing reactor performance and stability. An FBR allows experts to conduct different types of chemical reactions involving multiphase materials, especially interaction between gas and solids. During such complex chemical processes, formation of void regions in the reactor, generally termed as bubbles, is an important phenomenon. Study of these bubbles has a deep implication in predicting the reactor's overall efficiency. But physical experiments needed to understand bubble dynamics are costly and non-trivial. Therefore, to study such chemical processes and bubble dynamics, a state-of-the-art massively parallel computational fluid dynamics discrete element model (CFD-DEM), MFIX-Exa is being developed for simulating multiphase flows. Despite the proven accuracy of MFIX-Exa in modeling bubbling phenomena, the very-large size of the output data prohibits the use of traditional post hoc analysis capabilities in both storage and I/O time. To address these issues and allow the application scientists to explore the bubble dynamics in an efficient and timely manner, we have developed an end-to-end visual analytics pipeline that enables in situ detection of bubbles using statistical techniques, followed by a flexible and interactive visual exploration of bubble dynamics in the post hoc analysis phase. Positive feedback from the experts has indicated the efficacy of the proposed approach for exploring bubble dynamics in very-large scale multiphase flow simulations.

We study time-series classification (TSC), a fundamental task of time-series data mining. Prior work has approached TSC from two major directions: (1) similarity-based methods that classify time-series based on the nearest neighbors, and (2) deep learning models that directly learn the representations for classification in a data-driven manner. Motivated by the different working mechanisms within these two research lines, we aim to connect them in such a way as to jointly model time-series similarities and learn the representations. This is a challenging task because it is unclear how we should efficiently leverage similarity information. To tackle the challenge, we propose Similarity-Aware Time-Series Classification (SimTSC), a conceptually simple and general framework that models similarity information with graph neural networks (GNNs). Specifically, we formulate TSC as a node classification problem in graphs, where the nodes correspond to time-series, and the links correspond to pair-wise similarities. We further design a graph construction strategy and a batch training algorithm with negative sampling to improve training efficiency. We instantiate SimTSC with ResNet as the backbone and Dynamic Time Warping (DTW) as the similarity measure. Extensive experiments on the full UCR datasets and several multivariate datasets demonstrate the effectiveness of incorporating similarity information into deep learning models in both supervised and semi-supervised settings. Our code is available at //github.com/daochenzha/SimTSC

Recent advances in quantized compressed sensing and high-dimensional estimation have shown that signal recovery is even feasible under strong non-linear distortions in the observation process. An important characteristic of associated guarantees is uniformity, i.e., recovery succeeds for an entire class of structured signals with a fixed measurement ensemble. However, despite significant results in various special cases, a general understanding of uniform recovery from non-linear observations is still missing. This paper develops a unified approach to this problem under the assumption of i.i.d. sub-Gaussian measurement vectors. Our main result shows that a simple least-squares estimator with any convex constraint can serve as a universal recovery strategy, which is outlier robust and does not require explicit knowledge of the underlying non-linearity. Based on empirical process theory, a key technical novelty is an approximative increment condition that can be implemented for all common types of non-linear models. This flexibility allows us to apply our approach to a variety of problems in non-linear compressed sensing and high-dimensional statistics, leading to several new and improved guarantees. Each of these applications is accompanied by a conceptually simple and systematic proof, which does not rely on any deeper properties of the observation model. On the other hand, known local stability properties can be incorporated into our framework in a plug-and-play manner, thereby implying near-optimal error bounds.

Analyzing numerous or long time series is difficult in practice due to the high storage costs and computational requirements. Therefore, techniques have been proposed to generate compact similarity-preserving representations of time series, enabling real-time similarity search on large in-memory data collections. However, the existing techniques are not ideally suited for assessing similarity when sequences are locally out of phase. In this paper, we propose the use of product quantization for efficient similarity-based comparison of time series under time warping. The idea is to first compress the data by partitioning the time series into equal length sub-sequences which are represented by a short code. The distance between two time series can then be efficiently approximated by pre-computed elastic distances between their codes. The partitioning into sub-sequences forces unwanted alignments, which we address with a pre-alignment step using the maximal overlap discrete wavelet transform (MODWT). To demonstrate the efficiency and accuracy of our method, we perform an extensive experimental evaluation on benchmark datasets in nearest neighbors classification and clustering applications. Overall, the proposed solution emerges as a highly efficient (both in terms of memory usage and computation time) replacement for elastic measures in time series applications.

Modelling and forecasting homogeneous age-specific mortality rates of multiple countries could lead to improvements in long-term forecasting. Data fed into joint models are often grouped according to nominal attributes, such as geographic regions, ethnic groups, and socioeconomic status, which may still contain heterogeneity and deteriorate the forecast results. Our paper proposes a novel clustering technique to pursue homogeneity among multiple functional time series based on functional panel data modelling to address this issue. Using a functional panel data model with fixed effects, we can extract common functional time series features. These common features could be decomposed into two components: the functional time trend and the mode of variations of functions (functional pattern). The functional time trend reflects the dynamics across time, while the functional pattern captures the fluctuations within curves. The proposed clustering method searches for homogeneous age-specific mortality rates of multiple countries by accounting for both the modes of variations and the temporal dynamics among curves. We demonstrate that the proposed clustering technique outperforms other existing methods through a Monte Carlo simulation and could handle complicated cases with slow decaying eigenvalues. In empirical data analysis, we find that the clustering results of age-specific mortality rates can be explained by the combination of geographic region, ethnic groups, and socioeconomic status. We further show that our model produces more accurate forecasts than several benchmark methods in forecasting age-specific mortality rates.

Large sparse linear systems of equations are ubiquitous in science and engineering, such as those arising from discretizations of partial differential equations. Algebraic multigrid (AMG) methods are one of the most common methods of solving such linear systems, with an extensive body of underlying mathematical theory. A system of linear equations defines a graph on the set of unknowns and each level of a multigrid solver requires the selection of an appropriate coarse graph along with restriction and interpolation operators that map to and from the coarse representation. The efficiency of the multigrid solver depends critically on this selection and many selection methods have been developed over the years. Recently, it has been demonstrated that it is possible to directly learn the AMG interpolation and restriction operators, given a coarse graph selection. In this paper, we consider the complementary problem of learning to coarsen graphs for a multigrid solver, a necessary step in developing fully learnable AMG methods. We propose a method using a reinforcement learning (RL) agent based on graph neural networks (GNNs), which can learn to perform graph coarsening on small planar training graphs and then be applied to unstructured large planar graphs, assuming bounded node degree. We demonstrate that this method can produce better coarse graphs than existing algorithms, even as the graph size increases and other properties of the graph are varied. We also propose an efficient inference procedure for performing graph coarsening that results in linear time complexity in graph size.

The effect of bias on hypothesis formation is characterized for an automated data-driven projection pursuit neural network to extract and select features for binary classification of data streams. This intelligent exploratory process partitions a complete vector state space into disjoint subspaces to create working hypotheses quantified by similarities and differences observed between two groups of labeled data streams. Data streams are typically time sequenced, and may exhibit complex spatio-temporal patterns. For example, given atomic trajectories from molecular dynamics simulation, the machine's task is to quantify dynamical mechanisms that promote function by comparing protein mutants, some known to function while others are nonfunctional. Utilizing synthetic two-dimensional molecules that mimic the dynamics of functional and nonfunctional proteins, biases are identified and controlled in both the machine learning model and selected training data under different contexts. The refinement of a working hypothesis converges to a statistically robust multivariate perception of the data based on a context-dependent perspective. Including diverse perspectives during data exploration enhances interpretability of the multivariate characterization of similarities and differences.

We present a continuous formulation of machine learning, as a problem in the calculus of variations and differential-integral equations, very much in the spirit of classical numerical analysis and statistical physics. We demonstrate that conventional machine learning models and algorithms, such as the random feature model, the shallow neural network model and the residual neural network model, can all be recovered as particular discretizations of different continuous formulations. We also present examples of new models, such as the flow-based random feature model, and new algorithms, such as the smoothed particle method and spectral method, that arise naturally from this continuous formulation. We discuss how the issues of generalization error and implicit regularization can be studied under this framework.

Time Series Classification (TSC) is an important and challenging problem in data mining. With the increase of time series data availability, hundreds of TSC algorithms have been proposed. Among these methods, only a few have considered Deep Neural Networks (DNNs) to perform this task. This is surprising as deep learning has seen very successful applications in the last years. DNNs have indeed revolutionized the field of computer vision especially with the advent of novel deeper architectures such as Residual and Convolutional Neural Networks. Apart from images, sequential data such as text and audio can also be processed with DNNs to reach state-of-the-art performance for document classification and speech recognition. In this article, we study the current state-of-the-art performance of deep learning algorithms for TSC by presenting an empirical study of the most recent DNN architectures for TSC. We give an overview of the most successful deep learning applications in various time series domains under a unified taxonomy of DNNs for TSC. We also provide an open source deep learning framework to the TSC community where we implemented each of the compared approaches and evaluated them on a univariate TSC benchmark (the UCR/UEA archive) and 12 multivariate time series datasets. By training 8,730 deep learning models on 97 time series datasets, we propose the most exhaustive study of DNNs for TSC to date.