To restore the historical sea surface temperatures (SSTs) better, it is important to construct a good calibration model for the associated proxies. In this paper, we introduce a new model for alkenone (${\rm{U}}_{37}^{\rm{K}'}$) based on the heteroscedastic Gaussian process (GP) regression method. Our nonparametric approach not only deals with the variable pattern of noises over SSTs but also contains a Bayesian method of classifying potential outliers.

Submodularity is one of the most well-studied properties of problem classes in combinatorial optimization and many applications of machine learning and data mining, with strong implications for guaranteed optimization. In this thesis, we investigate the role of submodularity in provable non-convex optimization and validation of algorithms. A profound understanding which classes of functions can be tractably optimized remains a central challenge for non-convex optimization. By advancing the notion of submodularity to continuous domains (termed "continuous submodularity"), we characterize a class of generally non-convex and non-concave functions -- continuous submodular functions, and derive algorithms for approximately maximizing them with strong approximation guarantees. Meanwhile, continuous submodularity captures a wide spectrum of applications, ranging from revenue maximization with general marketing strategies, MAP inference for DPPs to mean field inference for probabilistic log-submodular models, which renders it as a valuable domain knowledge in optimizing this class of objectives. Validation of algorithms is an information-theoretic framework to investigate the robustness of algorithms to fluctuations in the input/observations and their generalization ability. We investigate various algorithms for one of the paradigmatic unconstrained submodular maximization problem: MaxCut. Due to submodularity of the MaxCut objective, we are able to present efficient approaches to calculate the algorithmic information content of MaxCut algorithms. The results provide insights into the robustness of different algorithmic techniques for MaxCut.

This paper introduces Tree-Pyramidal Adaptive Importance Sampling (TP-AIS), a novel iterated sampling method that outperforms current state-of-the-art approaches. TP-AIS iteratively builds a proposal distribution parameterized by a tree pyramid, where each tree leaf spans a convex subspace and represents it's importance density. After each new sample operation, a set of tree leaves are subdivided improving the approximation of the proposal distribution to the target density. Unlike the rest of the methods in the literature, TP-AIS is parameter free and requires zero manual tuning to achieve its best performance. Our proposed method is evaluated with different complexity randomized target probability density functions and also analyze its application to different dimensions. The results are compared to state-of-the-art iterative importance sampling approaches and other baseline MCMC approaches using Normalized Effective Sample Size (N-ESS), Jensen-Shannon Divergence to the target posterior, and time complexity.

The neural linear model is a simple adaptive Bayesian linear regression method that has recently been used in a number of problems ranging from Bayesian optimization to reinforcement learning. Despite its apparent successes in these settings, to the best of our knowledge there has been no systematic exploration of its capabilities on simple regression tasks. In this work we characterize these on the UCI datasets, a popular benchmark for Bayesian regression models, as well as on the recently introduced UCI "gap" datasets, which are better tests of out-of-distribution uncertainty. We demonstrate that the neural linear model is a simple method that shows generally good performance on these tasks, but at the cost of requiring good hyperparameter tuning.

We consider the problem of the estimation of a high-dimensional probability distribution using model classes of functions in tree-based tensor formats, a particular case of tensor networks associated with a dimension partition tree. The distribution is assumed to admit a density with respect to a product measure, possibly discrete for handling the case of discrete random variables. After discussing the representation of classical model classes in tree-based tensor formats, we present learning algorithms based on empirical risk minimization using a $L^2$ contrast. These algorithms exploit the multilinear parametrization of the formats to recast the nonlinear minimization problem into a sequence of empirical risk minimization problems with linear models. A suitable parametrization of the tensor in tree-based tensor format allows to obtain a linear model with orthogonal bases, so that each problem admits an explicit expression of the solution and cross-validation risk estimates. These estimations of the risk enable the model selection, for instance when exploiting sparsity in the coefficients of the representation. A strategy for the adaptation of the tensor format (dimension tree and tree-based ranks) is provided, which allows to discover and exploit some specific structures of high-dimensional probability distributions such as independence or conditional independence. We illustrate the performances of the proposed algorithms for the approximation of classical probabilistic models (such as Gaussian distribution, graphical models, Markov chain).

Investigation of human brain states through electroencephalograph (EEG) signals is a crucial step in human-machine communications. However, classifying and analyzing EEG signals are challenging due to their noisy, nonlinear and nonstationary nature. Current methodologies for analyzing these signals often fall short because they have several regularity assumptions baked in. This work provides an effective, flexible and noise-resilient scheme to analyze EEG by extracting pertinent information while abiding by the 3N (noisy, nonlinear and nonstationary) nature of data. We implement a topological tool, namely persistent homology, that tracks the evolution of topological features over time intervals and incorporates individual's expectations as prior knowledge by means of a Bayesian framework to compute posterior distributions. Relying on these posterior distributions, we apply Bayes factor classification to noisy EEG measurements. The performance of this Bayesian classification scheme is then compared with other existing methods for EEG signals.

This article discusses how the language of causality can shed new light on the major challenges in machine learning for medical imaging: 1) data scarcity, which is the limited availability of high-quality annotations, and 2) data mismatch, whereby a trained algorithm may fail to generalize in clinical practice. Looking at these challenges through the lens of causality allows decisions about data collection, annotation procedures, and learning strategies to be made (and scrutinized) more transparently. We discuss how causal relationships between images and annotations can not only have profound effects on the performance of predictive models, but may even dictate which learning strategies should be considered in the first place. For example, we conclude that semi-supervision may be unsuitable for image segmentation---one of the possibly surprising insights from our causal analysis, which is illustrated with representative real-world examples of computer-aided diagnosis (skin lesion classification in dermatology) and radiotherapy (automated contouring of tumours). We highlight that being aware of and accounting for the causal relationships in medical imaging data is important for the safe development of machine learning and essential for regulation and responsible reporting. To facilitate this we provide step-by-step recommendations for future studies.

Estimating arbitrary quantities of interest (QoIs) that are non-linear operators of complex, expensive-to-evaluate, black-box functions is a challenging problem due to missing domain knowledge and finite budgets. Bayesian optimal design of experiments (BODE) is a family of methods that identify an optimal design of experiments (DOE) under different contexts, using only in a limited number of function evaluations. Under BODE methods, sequential design of experiments (SDOE) accomplishes this task by selecting an optimal sequence of experiments while using data-driven probabilistic surrogate models instead of the expensive black-box function. Probabilistic predictions from the surrogate model are used to define an information acquisition function (IAF) which quantifies the marginal value contributed or the expected information gained by a hypothetical experiment. The next experiment is selected by maximizing the IAF. A generally applicable IAF is the expected information gain (EIG) about a QoI as captured by the expectation of the Kullback-Leibler divergence between the predictive distribution of the QoI after doing a hypothetical experiment and the current predictive distribution about the same QoI. We model the underlying information source as a fully-Bayesian, non-stationary Gaussian process (FBNSGP), and derive an approximation of the information gain of a hypothetical experiment about an arbitrary QoI conditional on the hyper-parameters The EIG about the same QoI is estimated by sample averages to integrate over the posterior of the hyper-parameters and the potential experimental outcomes. We demonstrate the performance of our method in four numerical examples and a practical engineering problem of steel wire manufacturing. The method is compared to two classic SDOE methods: random sampling and uncertainty sampling.

Detecting biases in artificial intelligence has become difficult because of the impenetrable nature of deep learning. The central difficulty is in relating unobservable phenomena deep inside models with observable, outside quantities that we can measure from inputs and outputs. For example, can we detect gendered perceptions of occupations (e.g., female librarian, male electrician) using questions to and answers from a word embedding-based system? Current techniques for detecting biases are often customized for a task, dataset, or method, affecting their generalization. In this work, we draw from Psychophysics in Experimental Psychology---meant to relate quantities from the real world (i.e., "Physics") into subjective measures in the mind (i.e., "Psyche")---to propose an intellectually coherent and generalizable framework to detect biases in AI. Specifically, we adapt the two-alternative forced choice task (2AFC) to estimate potential biases and the strength of those biases in black-box models. We successfully reproduce previously-known biased perceptions in word embeddings and sentiment analysis predictions. We discuss how concepts in experimental psychology can be naturally applied to understanding artificial mental phenomena, and how psychophysics can form a useful methodological foundation to study fairness in AI.

A two-layer neural network model that systematically includes correlations among input variables to arbitrary order and is designed to implement Bayes inference has been adapted to classify breast cancer tumors as malignant or benign, assigning a probability for either outcome. The inputs to the network represent measured characteristics of cell nuclei imaged in Fine Needle Aspiration biopsies. The present machine-learning approach to diagnosis (known as HOPP, for higher-order probabilistic perceptron) is tested on the much-studied, open-access Breast Cancer Wisconsin (Diagnosis) Data Set of Wolberg et al. This set lists, for each tumor, measured physical parameters of the cell nuclei of each sample. The HOPP model can identify the key factors -- input features and their combinations -- most relevant for reliable diagnosis. HOPP networks were trained on 90\% of the examples in the Wisconsin database, and tested on the remaining 10\%. Referred to ensembles of 300 networks, selected randomly for cross-validation, accuracy of classification for the test sets of up to 97\% was readily achieved, with standard deviation around 2\%, together with average Matthews correlation coefficients reaching 0.94 indicating excellent predictive performance. Demonstrably, the HOPP is capable of matching the predictive power attained by other advanced machine-learning algorithms applied to this much-studied database, over several decades. Analysis shows that in this special problem, which is almost linearly separable, the effects of irreducible correlations among the measured features of the Wisconsin database are of relatively minor importance, as the Naive Bayes approximation can itself yield predictive accuracy approaching 95\%. The advantages of the HOPP algorithm will be more clearly revealed in application to more challenging machine-learning problems.