Over the last decade, the long-running endeavour to automate high-level processes in machine learning (ML) has risen to mainstream prominence, stimulated by advances in optimisation techniques and their impact on selecting ML models/algorithms. Central to this drive is the appeal of engineering a computational system that both discovers and deploys high-performance solutions to arbitrary ML problems with minimal human interaction. Beyond this, an even loftier goal is the pursuit of autonomy, which describes the capability of the system to independently adjust an ML solution over a lifetime of changing contexts. However, these ambitions are unlikely to be achieved in a robust manner without the broader synthesis of various mechanisms and theoretical frameworks, which, at the present time, remain scattered across numerous research threads. Accordingly, this review seeks to motivate a more expansive perspective on what constitutes an automated/autonomous ML system, alongside consideration of how best to consolidate those elements. In doing so, we survey developments in the following research areas: hyperparameter optimisation, multi-component models, neural architecture search, automated feature engineering, meta-learning, multi-level ensembling, dynamic adaptation, multi-objective evaluation, resource constraints, flexible user involvement, and the principles of generalisation. We also develop a conceptual framework throughout the review, augmented by each topic, to illustrate one possible way of fusing high-level mechanisms into an autonomous ML system. Ultimately, we conclude that the notion of architectural integration deserves more discussion, without which the field of automated ML risks stifling both its technical advantages and general uptake.

Bayesian Optimization (BO) has shown significant success in tackling expensive low-dimensional black-box optimization problems. Many optimization problems of interest are high-dimensional, and scaling BO to such settings remains an important challenge. In this paper, we consider generalized additive models in which low-dimensional functions with overlapping subsets of variables are composed to model a high-dimensional target function. Our goal is to lower the computational resources required and facilitate faster model learning by reducing the model complexity while retaining the sample-efficiency of existing methods. Specifically, we constrain the underlying dependency graphs to tree structures in order to facilitate both the structure learning and optimization of the acquisition function. For the former, we propose a hybrid graph learning algorithm based on Gibbs sampling and mutation. In addition, we propose a novel zooming-based algorithm that permits generalized additive models to be employed more efficiently in the case of continuous domains. We demonstrate and discuss the efficacy of our approach via a range of experiments on synthetic functions and real-world datasets.

Gaussian Processes (GPs) has experienced tremendous success in geoscience in general and for bio-geophysical parameter retrieval in the last years. GPs constitute a solid Bayesian framework to formulate many function approximation problems consistently. This paper reviews the main theoretical GP developments in the field. We review new algorithms that respect the signal and noise characteristics, that provide feature rankings automatically, and that allow applicability of associated uncertainty intervals to transport GP models in space and time. All these developments are illustrated in the field of geoscience and remote sensing at a local and global scales through a set of illustrative examples.

Epidemiology models are central in understanding and controlling large scale pandemics. Several epidemiology models require simulation-based inference such as Approximate Bayesian Computation (ABC) to fit their parameters to observations. ABC inference is highly amenable to efficient hardware acceleration. In this work, we develop parallel ABC inference of a stochastic epidemiology model for COVID-19. The statistical inference framework is implemented and compared on Intel Xeon CPU, NVIDIA Tesla V100 GPU and the Graphcore Mk1 IPU, and the results are discussed in the context of their computational architectures. Results show that GPUs are 4x and IPUs are 30x faster than Xeon CPUs. Extensive performance analysis indicates that the difference between IPU and GPU can be attributed to higher communication bandwidth, closeness of memory to compute, and higher compute power in the IPU. The proposed framework scales across 16 IPUs, with scaling overhead not exceeding 8% for the experiments performed. We present an example of our framework in practice, performing inference on the epidemiology model across three countries, and giving a brief overview of the results.

When the dimension of data is comparable to or larger than the number of available data samples, Principal Components Analysis (PCA) is known to exhibit problematic phenomena of high-dimensional noise. In this work, we propose an Empirical Bayes PCA method that reduces this noise by estimating a structural prior for the joint distributions of the principal components. This EB-PCA method is based upon the classical Kiefer-Wolfowitz nonparametric MLE for empirical Bayes estimation, distributional results derived from random matrix theory for the sample PCs, and iterative refinement using an Approximate Message Passing (AMP) algorithm. In theoretical "spiked" models, EB-PCA achieves Bayes-optimal estimation accuracy in the same settings as the oracle Bayes AMP procedure that knows the true priors. Empirically, EB-PCA can substantially improve over PCA when there is strong prior structure, both in simulation and on several quantitative benchmarks constructed using data from the 1000 Genomes Project and the International HapMap Project. A final illustration is presented for an analysis of gene expression data obtained by single-cell RNA-seq.

We consider the optimization problem of minimizing a functional defined over a family of probability distributions, where the objective functional is assumed to possess a variational form. Such a distributional optimization problem arises widely in machine learning and statistics, with Monte-Carlo sampling, variational inference, policy optimization, and generative adversarial network as examples. For this problem, we propose a novel particle-based algorithm, dubbed as variational transport, which approximately performs Wasserstein gradient descent over the manifold of probability distributions via iteratively pushing a set of particles. Specifically, we prove that moving along the geodesic in the direction of functional gradient with respect to the second-order Wasserstein distance is equivalent to applying a pushforward mapping to a probability distribution, which can be approximated accurately by pushing a set of particles. Specifically, in each iteration of variational transport, we first solve the variational problem associated with the objective functional using the particles, whose solution yields the Wasserstein gradient direction. Then we update the current distribution by pushing each particle along the direction specified by such a solution. By characterizing both the statistical error incurred in estimating the Wasserstein gradient and the progress of the optimization algorithm, we prove that when the objective function satisfies a functional version of the Polyak-\L{}ojasiewicz (PL) (Polyak, 1963) and smoothness conditions, variational transport converges linearly to the global minimum of the objective functional up to a certain statistical error, which decays to zero sublinearly as the number of particles goes to infinity.

This paper introduces a new prior on functions spaces which scales more favourably in the dimension of the function's domain compared to the usual Karhunen-Lo\'eve function space prior, a property we refer to as dimension-robustness. The proposed prior is a Bayesian neural network prior, where each weight and bias has an independent Gaussian prior, but with the key difference that the variances decrease in the width of the network, such that the variances form a summable sequence and the infinite width limit neural network is well defined. We show that our resulting posterior of the unknown function is amenable to sampling using Hilbert space Markov chain Monte Carlo methods. These sampling methods are favoured because they are stable under mesh-refinement, in the sense that the acceptance probability does not shrink to 0 as more parameters are introduced to better approximate the well-defined infinite limit. We show that our priors are competitive and have distinct advantages over other function space priors. Upon defining a suitable likelihood for continuous value functions in a Bayesian approach to reinforcement learning, our new prior is used in numerical examples to illustrate its performance and dimension-robustness.

Crowdsourcing has emerged as a powerful paradigm for efficiently labeling large datasets and performing various learning tasks, by leveraging crowds of human annotators. When additional information is available about the data, semi-supervised crowdsourcing approaches that enhance the aggregation of labels from human annotators are well motivated. This work deals with semi-supervised crowdsourced classification, under two regimes of semi-supervision: a) label constraints, that provide ground-truth labels for a subset of data; and b) potentially easier to obtain instance-level constraints, that indicate relationships between pairs of data. Bayesian algorithms based on variational inference are developed for each regime, and their quantifiably improved performance, compared to unsupervised crowdsourcing, is analytically and empirically validated on several crowdsourcing datasets.

We introduce Probabilistic Dependency Graphs (PDGs), a new class of directed graphical models. PDGs can capture inconsistent beliefs in a natural way and are more modular than Bayesian Networks (BNs), in that they make it easier to incorporate new information and restructure the representation. We show by example how PDGs are an especially natural modeling tool. We provide three semantics for PDGs, each of which can be derived from a scoring function (on joint distributions over the variables in the network) that can be viewed as representing a distribution's incompatibility with the PDG. For the PDG corresponding to a BN, this function is uniquely minimized by the distribution the BN represents, showing that PDG semantics extend BN semantics. We show further that factor graphs and their exponential families can also be faithfully represented as PDGs, while there are significant barriers to modeling a PDG with a factor graph.

In human-robot cooperation, the robot cooperates with the human to accomplish the task together. Existing approaches assume the human has a specific goal during the cooperation, and the robot infers and acts toward it. However, in real-world environments, a human usually only has a general goal (e.g., general direction or area in motion planning) at the beginning of the cooperation which needs to be clarified to a specific goal (e.g., an exact position) during cooperation. The specification process is interactive and dynamic, which depends on the environment and the behavior of the partners. The robot that does not consider the goal specification process may cause frustration to the human partner, elongate the time to come to an agreement, and compromise or fail team performance. We present Evolutionary Value Learning (EVL) approach which uses a State-based Multivariate Bayesian Inference method to model the dynamics of goal specification process in HRC, and an Evolutionary Value Updating method to actively enhance the process of goal specification and cooperation formation. This enables the robot to simultaneously help the human to specify the goal and learn a cooperative policy in a Reinforcement Learning manner. In experiments with real human subjects, the robot equipped with EVL outperforms existing methods with faster goal specification processes and better team performance.