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.

Machine Learning (ML) seems to be one of the most promising solution to automate partially or completely some of the complex tasks currently realized by humans, such as driving vehicles, recognizing voice, etc. It is also an opportunity to implement and embed new capabilities out of the reach of classical implementation techniques. However, ML techniques introduce new potential risks. Therefore, they have only been applied in systems where their benefits are considered worth the increase of risk. In practice, ML techniques raise multiple challenges that could prevent their use in systems submitted to certification constraints. But what are the actual challenges? Can they be overcome by selecting appropriate ML techniques, or by adopting new engineering or certification practices? These are some of the questions addressed by the ML Certification 3 Workgroup (WG) set-up by the Institut de Recherche Technologique Saint Exup\'ery de Toulouse (IRT), as part of the DEEL Project.

We study planning problems for continuous control systems with uncertainty caused by measurement and process noise. The goal is to find an optimal plan that guarantees that the system reaches a desired goal state within finite time. Measurement noise causes limited observability of system states, and process noise causes uncertainty in the outcome of a given plan. These factors render the problem undecidable in general. Our key contribution is a novel abstraction scheme that employs Kalman filtering as a state estimator to obtain a finite-state model, which we formalize as a Markov decision process (MDP). For this MDP, we employ state-of-the-art model checking techniques to efficiently compute plans that maximize the probability of reaching goal states. Moreover, we account for numerical imprecision in computing the abstraction by extending the MDP with intervals of probabilities as a more robust model. We show the correctness of the abstraction and provide several optimizations that aim to balance the quality of the plan and the scalability of the approach. We demonstrate that our method can handle systems that result in MDPs with thousands of states and millions of transitions.

Bayesian statistics are methods that allow for the systematic updating of prior beliefs in the evidence of new data [1]. The fundamental theorem that these methods are built upon is known as Bayes' theorem. A conclusion reached on the basis of evidence and reasoning [2]. If we infer the value of a given parameter we use information available to us to deduce what the most likely value of that parameter is. Scientists quantify their uncertainty in their inferences using probabilities.

Simultaneously sampling from a complex distribution with intractable normalizing constant and approximating expectations under this distribution is a notoriously challenging problem. We introduce a novel scheme, Invertible Flow Non Equilibrium Sampling (InFine), which departs from classical Sequential Monte Carlo (SMC) and Markov chain Monte Carlo (MCMC) approaches. InFine constructs unbiased estimators of expectations and in particular of normalizing constants by combining the orbits of a deterministic transform started from random initializations.When this transform is chosen as an appropriate integrator of a conformal Hamiltonian system, these orbits are optimization paths. InFine is also naturally suited to design new MCMC sampling schemes by selecting samples on the optimization paths.Additionally, InFine can be used to construct an Evidence Lower Bound (ELBO) leading to a new class of Variational AutoEncoders (VAE).

The design and testing of supervised machine learning models combine two fundamental distributions: (1) the training data distribution (2) the testing data distribution. Although these two distributions are identical and identifiable when the data set is infinite; they are imperfectly known (and possibly distinct) when the data is finite (and possibly corrupted) and this uncertainty must be taken into account for robust Uncertainty Quantification (UQ). We present a general decision-theoretic bootstrapping solution to this problem: (1) partition the available data into a training subset and a UQ subset (2) take $m$ subsampled subsets of the training set and train $m$ models (3) partition the UQ set into $n$ sorted subsets and take a random fraction of them to define $n$ corresponding empirical distributions $\mu_{j}$ (4) consider the adversarial game where Player I selects a model $i\in\left\{ 1,\ldots,m\right\} $, Player II selects the UQ distribution $\mu_{j}$ and Player I receives a loss defined by evaluating the model $i$ against data points sampled from $\mu_{j}$ (5) identify optimal mixed strategies (probability distributions over models and UQ distributions) for both players. These randomized optimal mixed strategies provide optimal model mixtures and UQ estimates given the adversarial uncertainty of the training and testing distributions represented by the game. The proposed approach provides (1) some degree of robustness to distributional shift in both the distribution of training data and that of the testing data (2) conditional probability distributions on the output space forming aleatory representations of the uncertainty on the output as a function of the input variable.