There is a growing need to quickly and accurately identify anomalous behavior in ships. This paper applies a variation of the Density Based Spatial Clustering Among Noise (DBSCAN) algorithm to identify such anomalous behavior given a ship's Automatic Identification System (AIS) data. This variation of the DBSCAN algorithm has been previously introduced in the literature, and in this study, we elucidate and explore the mathematical details of this algorithm and introduce an alternative anomaly metric which is more statistically informative than the one previously suggested.

Machine Learning (ML) models are often complex and difficult to interpret due to their 'black-box' characteristics. Interpretability of a ML model is usually defined as the degree to which a human can understand the cause of decisions reached by a ML model. Interpretability is of extremely high importance in many fields of healthcare due to high levels of risk related to decisions based on ML models. Calibration of the ML model outputs is another issue often overlooked in the application of ML models in practice. This paper represents an early work in examination of prediction model calibration impact on the interpretability of the results. We present a use case of a patient in diabetes screening prediction scenario and visualize results using three different techniques to demonstrate the differences between calibrated and uncalibrated regularized regression model.

Alzheimer's Disease (AD) ravages the cognitive ability of more than 5 million Americans and creates an enormous strain on the health care system. This paper proposes a machine learning predictive model for AD development without medical imaging and with fewer clinical visits and tests, in hopes of earlier and cheaper diagnoses. That earlier diagnoses could be critical in the effectiveness of any drug or medical treatment to cure this disease. Our model is trained and validated using demographic, biomarker and cognitive test data from two prominent research studies: Alzheimer's Disease Neuroimaging Initiative (ADNI) and Australian Imaging, Biomarker & Lifestyle Flagship Study of Aging (AIBL). We systematically explore different machine learning models, pre-processing methods and feature selection techniques. The most performant model demonstrates greater than 90% accuracy and recall in predicting AD, and the results generalize across sub-studies of ADNI and to the independent AIBL study. We also demonstrate that these results are robust to reducing the number of clinical visits or tests per visit. Using a metaclassification algorithm and longitudinal data analysis we are able to produce a "lean" diagnostic protocol with only 3 tests and 4 clinical visits that can predict Alzheimer's development with 87% accuracy and 79% recall. This novel work can be adapted into a practical early diagnostic tool for predicting the development of Alzheimer's that maximizes accuracy while minimizing the number of necessary diagnostic tests and clinical visits.

Measures for evaluation of model performance play an important role in Machine Learning. However, the most common performance measures share several limitations. The difference in performance for two models has no probabilistic interpretation and there is no reference point to indicate whether they represent a significant improvement. What is more, it makes no sense to compare such differences between data sets. In this article, we introduce a new meta-measure for performance assessment named Elo-based Predictive Power (EPP). The differences in EPP scores have probabilistic interpretation and can be directly compared between data sets. We prove the mathematical properties of EPP and support them with empirical results of a large scale benchmark on 30 classification data sets. Finally, we show applications of EPP to the selected meta-learning problems and challenges beyond ML benchmarks.

We study learning algorithms that seek to minimize the conditional value-at-risk (CVaR), when all the learner knows is that the losses incurred may be heavy-tailed. We begin by studying a general-purpose estimator of CVaR for potentially heavy-tailed random variables, which is easy to implement in practice, and requires nothing more than finite variance and a distribution function that does not change too fast or slow around just the quantile of interest. With this estimator in hand, we then derive a new learning algorithm which robustly chooses among candidates produced by stochastic gradient-driven sub-processes. For this procedure we provide high-probability excess CVaR bounds, and to complement the theory we conduct empirical tests of the underlying CVaR estimator and the learning algorithm derived from it.

Estimation of patient-specific model parameters is important for personalized modeling, although sparse and noisy clinical data can introduce significant uncertainty in the estimated parameter values. This importance source of uncertainty, if left unquantified, will lead to unknown variability in model outputs that hinder their reliable adoptions. Probabilistic estimation model parameters, however, remains an unresolved challenge because standard Markov Chain Monte Carlo sampling requires repeated model simulations that are computationally infeasible. A common solution is to replace the simulation model with a computationally-efficient surrogate for a faster sampling. However, by sampling from an approximation of the exact posterior probability density function (pdf) of the parameters, the efficiency is gained at the expense of sampling accuracy. In this paper, we address this issue by integrating surrogate modeling into Metropolis Hasting (MH) sampling of the exact posterior pdfs to improve its acceptance rate. It is done by first quickly constructing a Gaussian process (GP) surrogate of the exact posterior pdfs using deterministic optimization. This efficient surrogate is then used to modify commonly-used proposal distributions in MH sampling such that only proposals accepted by the surrogate will be tested by the exact posterior pdf for acceptance/rejection, reducing unnecessary model simulations at unlikely candidates. Synthetic and real-data experiments using the presented method show a significant gain in computational efficiency without compromising the accuracy. In addition, insights into the non-identifiability and heterogeneity of tissue properties can be gained from the obtained posterior distributions.

We propose a new technique to accelerate algorithms based on Gradient Descent using Carath\'eodory's Theorem. In the case of the standard Gradient Descent algorithm, we analyse the theoretical convergence of the approach under convexity assumptions and empirically display its ameliorations. As a core contribution, we then present an application of the acceleration technique to Block Coordinate Descent methods. Experimental comparisons on least squares regression with a LASSO regularisation term show remarkably improved performance on LASSO than the ADAM and SAG algorithms.

The data-centric construction of inexpensive surrogates for fine-grained, physical models has been at the forefront of computational physics due to its significant utility in many-query tasks such as uncertainty quantification. Recent efforts have taken advantage of the enabling technologies from the field of machine learning (e.g. deep neural networks) in combination with simulation data. While such strategies have shown promise even in higher-dimensional problems, they generally require large amounts of training data even though the construction of surrogates is by definition a Small Data problem. Rather than employing data-based loss functions, it has been proposed to make use of the governing equations (in the simplest case at collocation points) in order to imbue domain knowledge in the training of the otherwise black-box-like interpolators. The present paper provides a flexible, probabilistic framework that accounts for physical structure and information both in the training objectives as well as in the surrogate model itself. We advocate a probabilistic (Bayesian) model in which equalities that are available from the physics (e.g. residuals, conservation laws) can be introduced as virtual observables and can provide additional information through the likelihood. We further advocate a generative model i.e. one that attempts to learn the joint density of inputs and outputs that is capable of making use of unlabeled data (i.e. only inputs) in a semi-supervised fashion in order to promote the discovery of lower-dimensional embeddings which are nevertheless predictive of the fine-grained model's output.

Given a discrete probability measure supported on $N$ atoms and a set of $n$ real-valued functions, there exists a probability measure that is supported on a subset of $n+1$ of the original $N$ atoms and has the same mean when integrated against each of the $n$ functions. If $ N \gg n$ this results in a huge reduction of complexity. We give a simple geometric characterization of barycenters via negative cones and derive a randomized algorithm that computes this new measure by ``greedy geometric sampling''. We then study its properties, and benchmark it on synthetic and real-world data to show that it can be very beneficial in the $N\gg n$ regime.

In this work, we generalize the direct policy search algorithms to an algorithm we call Direct Environment Search with (projected stochastic) Gradient Ascent (DESGA). The latter can be used to jointly learn a reinforcement learning (RL) environment and a policy with maximal expected return over a joint hypothesis space of environments and policies. We illustrate the performance of DESGA on two benchmarks. First, we consider a parametrized space of Mass-Spring-Damper (MSD) environments. Then, we use our algorithm for optimizing the size of the components and the operation of a small-scale and autonomous energy system, i.e. a solar off-grid microgrid, composed of photovoltaic panels, batteries, etc.