In recent years, the paradigms of data-driven science have become essential components of physical sciences, particularly in geophysical disciplines such as climatology. The field of hydrology is one of these disciplines where machine learning and data-driven models have attracted significant attention. This offers significant potential for data scientists' contributions to hydrologic research. As in every interdisciplinary research effort, an initial mutual understanding of the domain is key to successful work later on. In this work, we focus on the element of hydrologic rainfall--runoff models and their application to forecast floods and predict streamflow, the volume of water flowing in a river. This guide aims to help interested data scientists gain an understanding of the problem, the hydrologic concepts involved, and the details that come up along the way. We have captured lessons that we have learned while "coming up to speed" on streamflow prediction and hope that our experiences will be useful to the community.

Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural features to distinguish accurate structural models from less accurate ones. This raises the question of whether it is possible to learn characteristics of accurate models directly from atomic coordinates of protein complexes, with no prior assumptions. Here we introduce a machine learning method that learns directly from the 3D positions of all atoms to identify accurate models of protein complexes, without using any pre-computed physics-inspired or statistical terms. Our neural network architecture combines multiple ingredients that together enable end-to-end learning from molecular structures containing tens of thousands of atoms: a point-based representation of atoms, equivariance with respect to rotation and translation, local convolutions, and hierarchical subsampling operations. When used in combination with previously developed scoring functions, our network substantially improves the identification of accurate structural models among a large set of possible models. Our network can also be used to predict the accuracy of a given structural model in absolute terms. The architecture we present is readily applicable to other tasks involving learning on 3D structures of large atomic systems.

Several custom web scrapers were created for retrieving news articles from various online news organizations. All web scrapers were run every two hours to retrieve articles from the following five news sites: the Atlantic, the British Broadcasting Corporation (BBC) News, Fox News, the New York Times and Slate Magazine. Web scrapers continue to run every two hours in perpetuity, scraping additional news articles. Collectively, the web scrapers used each news organization's RSS feed as input, storing the scraped output into a custom database. Article URLs were used for disambiguation; where two scraped articles shared a URL, the most recently retrieved article replaced previous versions of articles. As of November 2019, we collected a total of 105,000 news articles from five media organizations. Figure 2 depicts the number of cumulative articles scraped for each news organization over time. Even though articles from Fox News were regularly scraped four months later than other news sources, the number of articles scraped rose quickly, and now constitutes the news organization with the most scraped articles. Given the news scrapers run at regularly scheduled two-hour intervals for all news organization, this suggests that Fox News updates its RSS feed with new articles far more often than others, and the Atlantic updates its RSS feed far less frequently than others.

Deep clustering algorithms combine representation learning and clustering by jointly optimizing a clustering loss and a non-clustering loss. In such methods, a deep neural network is used for representation learning together with a clustering network. Instead of following this framework to improve clustering performance, we propose a simpler approach of optimizing the entanglement of the learned latent code representation of an autoencoder. We define entanglement as how close pairs of points from the same class or structure are, relative to pairs of points from different classes or structures. To measure the entanglement of data points, we use the soft nearest neighbor loss, and expand it by introducing an annealing temperature factor. Using our proposed approach, the test clustering accuracy was 96.2% on the MNIST dataset, 85.6% on the Fashion-MNIST dataset, and 79.2% on the EMNIST Balanced dataset, outperforming our baseline models.

Prognostics is concerned with predicting the future health of the equipment and any potential failures. With the advances in the Internet of Things (IoT), data-driven approaches for prognostics that leverage the power of machine learning models are gaining popularity. One of the most important categories of data-driven approaches relies on a predefined or learned health indicator to characterize the equipment condition up to the present time and make inference on how it is likely to evolve in the future. In these approaches, health indicator forecasting that constructs the health indicator curve over the lifespan using partially observed measurements (i.e., health indicator values within an initial period) plays a key role. Existing health indicator forecasting algorithms, such as the functional Empirical Bayesian approach, the regression-based formulation, a naive scenario matching based on the nearest neighbor, have certain limitations. In this paper, we propose a new `generative + scenario matching' algorithm for health indicator forecasting. The key idea behind the proposed approach is to first non-parametrically fit the underlying health indicator curve with a continuous Gaussian Process using a sample of run-to-failure health indicator curves. The proposed approach then generates a rich set of random curves from the learned distribution, attempting to obtain all possible variations of the target health condition evolution process over the system's lifespan. The health indicator extrapolation for a piece of functioning equipment is inferred as the generated curve that has the highest matching level within the observed period. Our experimental results show the superiority of our algorithm over the other state-of-the-art methods.

Gaussian processes are powerful models for probabilistic machine learning, but are limited in application by their $O(N^3)$ inference complexity. We propose a method for deriving parametric families of kernel functions with compact spatial support, which yield naturally sparse kernel matrices and enable fast Gaussian process inference via sparse linear algebra. These families generalize known compactly-supported kernel functions, such as the Wendland polynomials. The parameters of this family of kernels can be learned from data using maximum likelihood estimation. Alternatively, we can quickly compute compact approximations of a target kernel using convex optimization. We demonstrate that these approximations incur minimal error over the exact models when modeling data drawn directly from a target GP, and can out-perform the traditional GP kernels on real-world signal reconstruction tasks, while exhibiting sub-quadratic inference complexity.

Designing appropriate variational regularization schemes is a crucial part of solving inverse problems, making them better-posed and guaranteeing that the solution of the associated optimization problem satisfies desirable properties. Recently, learning-based strategies have appeared to be very efficient for solving inverse problems, by learning direct inversion schemes or plug-and-play regularizers from available pairs of true states and observations. In this paper, we go a step further and design an end-to-end framework allowing to learn actual variational frameworks for inverse problems in such a supervised setting. The variational cost and the gradient-based solver are both stated as neural networks using automatic differentiation for the latter. We can jointly learn both components to minimize the data reconstruction error on the true states. This leads to a data-driven discovery of variational models. We consider an application to inverse problems with incomplete datasets (image inpainting and multivariate time series interpolation). We experimentally illustrate that this framework can lead to a significant gain in terms of reconstruction performance, including w.r.t. the direct minimization of the variational formulation derived from the known generative model.

By definition, outliers are rarely observed in reality, making them difficult to detect or analyse. Artificial outliers approximate such genuine outliers and can, for instance, help with the detection of genuine outliers or with benchmarking outlier-detection algorithms. The literature features different approaches to generate artificial outliers. However, systematic comparison of these approaches remains absent. This surveys and compares these approaches. We start by clarifying the terminology in the field, which varies from publication to publication, and we propose a general problem formulation. Our description of the connection of generating outliers to other research fields like experimental design or generative models frames the field of artificial outliers. Along with offering a concise description, we group the approaches by their general concepts and how they make use of genuine instances. An extensive experimental study reveals the differences between the generation approaches when ultimately being used for outlier detection. This survey shows that the existing approaches already cover a wide range of concepts underlying the generation, but also that the field still has potential for further development. Our experimental study does confirm the expectation that the quality of the generation approaches varies widely, for example, in terms of the data set they are used on. Ultimately, to guide the choice of the generation approach in a specific context, we propose an appropriate general-decision process. In summary, this survey comprises, describes, and connects all relevant work regarding the generation of artificial outliers and may serve as a basis to guide further research in the field.

Myoelectric control is one of the leading brain-machine-interfaces in the field of robotic prosthetics. We present our research in real-time surface electromyography (sEMG) signal classification, where our simple and novel attention-based approach now leads the industry, universally beating more complex, state-of-the-art models. Our model achieved an accuracy of 87\% (class-balanced accuracy: 69\%) using sEMG data and 91\% (balanced accuracy: 74\%) using both sEMG and accelerometer (IMU) data on NinaPro DB5, as well as 73\% overall on NinaPro DB4, an improvement on both highly sophisticated deep learning and signal processing approaches. Notably, the representation of the data learned by the attention mechanism alone is powerful enough to yield an accuracy of 79\% on DB5. NinaPro DB5 is a standard benchmark for sEMG gesture recognition and consists of 53 unique gestures, including finger gestures, wrist gestures, and functional grasping gestures. Our proposed methodology's model simplicity represents a compelling alternative to the convolutional neural network (CNN) approaches utilized in recent research.

This paper presents LDP-Fed, a novel federated learning system with a formal privacy guarantee using local differential privacy (LDP). Existing LDP protocols are developed primarily to ensure data privacy in the collection of single numerical or categorical values, such as click count in Web access logs. However, in federated learning model parameter updates are collected iteratively from each participant and consist of high dimensional, continuous values with high precision (10s of digits after the decimal point), making existing LDP protocols inapplicable. To address this challenge in LDP-Fed, we design and develop two novel approaches. First, LDP-Fed's LDP Module provides a formal differential privacy guarantee for the repeated collection of model training parameters in the federated training of large-scale neural networks over multiple individual participants' private datasets. Second, LDP-Fed implements a suite of selection and filtering techniques for perturbing and sharing select parameter updates with the parameter server. We validate our system deployed with a condensed LDP protocol in training deep neural networks on public data. We compare this version of LDP-Fed, coined CLDP-Fed, with other state-of-the-art approaches with respect to model accuracy, privacy preservation, and system capabilities.