This paper presents and discusses algorithms, hardware, and software architecture developed by the TEAM CoSTAR (Collaborative SubTerranean Autonomous Robots), competing in the DARPA Subterranean Challenge. Specifically, it presents the techniques utilized within the Tunnel (2019) and Urban (2020) competitions, where CoSTAR achieved 2nd and 1st place, respectively. We also discuss CoSTAR's demonstrations in Martian-analog surface and subsurface (lava tubes) exploration. The paper introduces our autonomy solution, referred to as NeBula (Networked Belief-aware Perceptual Autonomy). NeBula is an uncertainty-aware framework that aims at enabling resilient and modular autonomy solutions by performing reasoning and decision making in the belief space (space of probability distributions over the robot and world states). We discuss various components of the NeBula framework, including: (i) geometric and semantic environment mapping; (ii) a multi-modal positioning system; (iii) traversability analysis and local planning; (iv) global motion planning and exploration behavior; (i) risk-aware mission planning; (vi) networking and decentralized reasoning; and (vii) learning-enabled adaptation. We discuss the performance of NeBula on several robot types (e.g. wheeled, legged, flying), in various environments. We discuss the specific results and lessons learned from fielding this solution in the challenging courses of the DARPA Subterranean Challenge competition.

One of the pillars of any machine learning model is its concepts. Using software engineering, we can engineer these concepts and then develop and expand them. In this article, we present a SELM framework for Software Engineering of machine Learning Models. We then evaluate this framework through a case study. Using the SELM framework, we can improve a machine learning process efficiency and provide more accuracy in learning with less processing hardware resources and a smaller training dataset. This issue highlights the importance of an interdisciplinary approach to machine learning. Therefore, in this article, we have provided interdisciplinary teams' proposals for machine learning.

B-cell epitopes play a key role in stimulating B-cells, triggering the primary immune response which results in antibody production as well as the establishment of long-term immunity in the form of memory cells. Consequently, being able to accurately predict appropriate linear B-cell epitope regions would pave the way for the development of new protein-based vaccines. Knowing how much confidence there is in a prediction is also essential for gaining clinicians' trust in the technology. In this article, we propose a calibrated uncertainty estimation in deep learning to approximate variational Bayesian inference using MC-DropWeights to predict epitope regions using the data from the immune epitope database. Having applied this onto SARS-CoV-2, it can more reliably predict B-cell epitopes than standard methods. This will be able to identify safe and effective vaccine candidates against Covid-19.

Approximate Bayesian inference methods that scale to very large datasets are crucial in leveraging probabilistic models for real-world time series. Sparse Markovian Gaussian processes combine the use of inducing variables with efficient Kalman filter-like recursions, resulting in algorithms whose computational and memory requirements scale linearly in the number of inducing points, whilst also enabling parallel parameter updates and stochastic optimisation. Under this paradigm, we derive a general site-based approach to approximate inference, whereby we approximate the non-Gaussian likelihood with local Gaussian terms, called sites. Our approach results in a suite of novel sparse extensions to algorithms from both the machine learning and signal processing literature, including variational inference, expectation propagation, and the classical nonlinear Kalman smoothers. The derived methods are suited to large time series, and we also demonstrate their applicability to spatio-temporal data, where the model has separate inducing points in both time and space.

Since the seminal work of Venkatakrishnan et al. (2013), Plug & Play (PnP) methods have become ubiquitous in Bayesian imaging. These methods derive Minimum Mean Square Error (MMSE) or Maximum A Posteriori (MAP) estimators for inverse problems in imaging by combining an explicit likelihood function with a prior that is implicitly defined by an image denoising algorithm. The PnP algorithms proposed in the literature mainly differ in the iterative schemes they use for optimisation or for sampling. In the case of optimisation schemes, some recent works guarantee the convergence to a fixed point, albeit not necessarily a MAP estimate. In the case of sampling schemes, to the best of our knowledge, there is no known proof of convergence. There also remain important open questions regarding whether the underlying Bayesian models and estimators are well defined, well-posed, and have the basic regularity properties required to support these numerical schemes. To address these limitations, this paper develops theory, methods, and provably convergent algorithms for performing Bayesian inference with PnP priors. We introduce two algorithms: 1) PnP-ULA (Unadjusted Langevin Algorithm) for Monte Carlo sampling and MMSE inference; and 2) PnP-SGD (Stochastic Gradient Descent) for MAP inference. Using recent results on the quantitative convergence of Markov chains, we establish detailed convergence guarantees for these two algorithms under realistic assumptions on the denoising operators used, with special attention to denoisers based on deep neural networks. We also show that these algorithms approximately target a decision-theoretically optimal Bayesian model that is well-posed. The proposed algorithms are demonstrated on several canonical problems such as image deblurring, inpainting, and denoising, where they are used for point estimation as well as for uncertainty visualisation and quantification.

There are numerous examples in machine learning, statistics, mathematics and deep learning, requiring an algorithm to solve some complicated equations: for instance, maximum likelihood estimation (think about logistic regression or the EM algorithm) or gradient methods (think about stochastic or swarm optimization). Here we are dealing with even more difficult problems, where the solution is not a set of optimal parameters (a finite dimensional object), but a function (an infinite dimensional object). The context is discrete, chaotic dynamical systems, with applications to weather forecasting, population growth models, complex econometric systems, image encryption, chemistry (mixtures), physics (how matter reaches an equilibrium temperature), astronomy (how celestial man-made or natural bodies end up having stable or unstable orbits), or stock market prices, to name a few. These are referred to as complex systems. The solutions to the problems discussed here requires numerical methods, as usually no exact solution is known.

Inductive inference in supervised classification context constitutes to methods and approaches to assign some objects or items into different predefined classes using a formal rule that is derived from training data and possibly some additional auxiliary information. The optimality of such an assignment varies under different conditions due to intrinsic attributes of the objects being considered for such a task. One of these cases is when all the objects' features are discrete variables with a priori known categories. As another example, one can consider a modification of this case with a priori unknown categories. These two cases are the main focus of this thesis and based on Bayesian inductive theories, de Finetti type exchangeability is a suitable assumption that facilitates the derivation of classifiers in the former scenario. On the contrary, this type of exchangeability is not applicable in the latter case, instead, it is possible to utilise the partition exchangeability due to John Kingman. These two types of exchangeabilities are discussed and furthermore here I investigate inductive supervised classifiers based on both types of exchangeabilities. I further demonstrate that the classifiers based on de Finetti type exchangeability can optimally handle test items independently of each other in the presence of infinite amounts of training data while on the other hand, classifiers based on partition exchangeability still continue to benefit from joint labelling of all the test items. Additionally, it is shown that the inductive learning process for the simultaneous classifier saturates when the amount of test data tends to infinity.

This paper proposes a new methodology for performing Bayesian inference in imaging inverse problems where the prior knowledge is available in the form of training data. Following the manifold hypothesis and adopting a generative modelling approach, we construct a data-driven prior that is supported on a sub-manifold of the ambient space, which we can learn from the training data by using a variational autoencoder or a generative adversarial network. We establish the existence and well-posedness of the associated posterior distribution and posterior moments under easily verifiable conditions, providing a rigorous underpinning for Bayesian estimators and uncertainty quantification analyses. Bayesian computation is performed by using a parallel tempered version of the preconditioned Crank-Nicolson algorithm on the manifold, which is shown to be ergodic and robust to the non-convex nature of these data-driven models. In addition to point estimators and uncertainty quantification analyses, we derive a model misspecification test to automatically detect situations where the data-driven prior is unreliable, and explain how to identify the dimension of the latent space directly from the training data. The proposed approach is illustrated with a range of experiments with the MNIST dataset, where it outperforms alternative image reconstruction approaches from the state of the art. A model accuracy analysis suggests that the Bayesian probabilities reported by the data-driven models are also remarkably accurate under a frequentist definition of probability.

Mechanistic models with differential equations are a key component of scientific applications of machine learning. Inference in such models is usually computationally demanding, because it involves repeatedly solving the differential equation. The main problem here is that the numerical solver is hard to combine with standard inference techniques. Recent work in probabilistic numerics has developed a new class of solvers for ordinary differential equations (ODEs) that phrase the solution process directly in terms of Bayesian filtering. We here show that this allows such methods to be combined very directly, with conceptual and numerical ease, with latent force models in the ODE itself. It then becomes possible to perform approximate Bayesian inference on the latent force as well as the ODE solution in a single, linear complexity pass of an extended Kalman filter / smoother - that is, at the cost of computing a single ODE solution. We demonstrate the expressiveness and performance of the algorithm by training a non-parametric SIRD model on data from the COVID-19 outbreak.

This study presents PRISM, a probabilistic simplex component analysis approach to identifying the vertices of a data-circumscribing simplex from data. The problem has a rich variety of applications, the most notable being hyperspectral unmixing in remote sensing and non-negative matrix factorization in machine learning. PRISM uses a simple probabilistic model, namely, uniform simplex data distribution and additive Gaussian noise, and it carries out inference by maximum likelihood. The inference model is sound in the sense that the vertices are provably identifiable under some assumptions, and it suggests that PRISM can be effective in combating noise when the number of data points is large. PRISM has strong, but hidden, relationships with simplex volume minimization, a powerful geometric approach for the same problem. We study these fundamental aspects, and we also consider algorithmic schemes based on importance sampling and variational inference. In particular, the variational inference scheme is shown to resemble a matrix factorization problem with a special regularizer, which draws an interesting connection to the matrix factorization approach. Numerical results are provided to demonstrate the potential of PRISM.