This paper surveys deep learning algorithms, IoT cyber security and risk models, and established mathematical formulas to identify the best approach for developing a dynamic and self-adapting system for predictive cyber risk analytics supported with Artificial Intelligence and Machine Learning and real-time intelligence in edge computing. The paper presents a new mathematical approach for integrating concepts for cognition engine design, edge computing and Artificial Intelligence and Machine Learning to automate anomaly detection. This engine instigates a step change by applying Artificial Intelligence and Machine Learning embedded at the edge of IoT networks, to deliver safe and functional real-time intelligence for predictive cyber risk analytics. This will enhance capacities for risk analytics and assists in the creation of a comprehensive and systematic understanding of the opportunities and threats that arise when edge computing nodes are deployed, and when Artificial Intelligence and Machine Learning technologies are migrated to the periphery of the internet and into local IoT networks.

This thesis describes work on two applications of probabilistic programming: the learning of probabilistic program code given specifications, in particular program code of one-dimensional samplers; and the facilitation of sequential Monte Carlo inference with help of data-driven proposals. The latter is presented with experimental results on a linear Gaussian model and a non-parametric dependent Dirichlet process mixture of objects model for object recognition and tracking. In Chapter 1 we provide a brief introduction to probabilistic programming. In Chapter 2 we present an approach to automatic discovery of samplers in the form of probabilistic programs. We formulate a Bayesian approach to this problem by specifying a grammar-based prior over probabilistic program code. We use an approximate Bayesian computation method to learn the programs, whose executions generate samples that statistically match observed data or analytical characteristics of distributions of interest. In our experiments we leverage different probabilistic programming systems to perform Markov chain Monte Carlo sampling over the space of programs. Experimental results have demonstrated that, using the proposed methodology, we can learn approximate and even some exact samplers. Finally, we show that our results are competitive with regard to genetic programming methods. In Chapter 3, we describe a way to facilitate sequential Monte Carlo inference in probabilistic programming using data-driven proposals. In particular, we develop a distance-based proposal for the non-parametric dependent Dirichlet process mixture of objects model. We implement this approach in the probabilistic programming system Anglican, and show that for that model data-driven proposals provide significant performance improvements. We also explore the possibility of using neural networks to improve data-driven proposals.

Over the last decade, there has been significant progress in the field of machine learning for de novo drug design, particularly in deep generative models. However, current generative approaches exhibit a significant challenge as they do not ensure that the proposed molecular structures can be feasibly synthesized nor do they provide the synthesis routes of the proposed small molecules, thereby seriously limiting their practical applicability. In this work, we propose a novel forward synthesis framework powered by reinforcement learning (RL) for de novo drug design, Policy Gradient for Forward Synthesis (PGFS), that addresses this challenge by embedding the concept of synthetic accessibility directly into the de novo drug design system. In this setup, the agent learns to navigate through the immense synthetically accessible chemical space by subjecting commercially available small molecule building blocks to valid chemical reactions at every time step of the iterative virtual multi-step synthesis process. The proposed environment for drug discovery provides a highly challenging test-bed for RL algorithms owing to the large state space and high-dimensional continuous action space with hierarchical actions. PGFS achieves state-of-the-art performance in generating structures with high QED and penalized clogP. Moreover, we validate PGFS in an in-silico proof-of-concept associated with three HIV targets. Finally, we describe how the end-to-end training conceptualized in this study represents an important paradigm in radically expanding the synthesizable chemical space and automating the drug discovery process.

Prediction based on multiple high-dimensional data types needs to account for the potentially strong differences in predictive signal. Ridge regression is a simple, yet versatile and interpretable model for high-dimensional data that has challenged the predictive performance of many more complex models and learners, in particular in dense settings. Moreover, it allows using a specific penalty per data type to account for differences between those. Then, the largest challenge for multi-penalty ridge is to optimize these penalties efficiently in a cross-validation (CV) setting, in particular for GLM and Cox ridge regression, which require an additional loop for fitting the model by iterative weighted least squares (IWLS). Our main contribution is a computationally very efficient formula for the multi-penalty, sample-weighted hat-matrix, as used in the IWLS algorithm. As a result, nearly all computations are in the low-dimensional sample space. We show that our approach is several orders of magnitude faster than more naive ones. We developed a very flexible framework that includes prediction of several types of response, allows for unpenalized covariates, can optimize several performance criteria and implements repeated CV. Moreover, extensions to pair data types and to allow a preferential order of data types are included and illustrated on several cancer genomics survival prediction problems. The corresponding R-package, multiridge, serves as a versatile standalone tool, but also as a fast benchmark for other more complex models and multi-view learners.

We propose a theoretical framework for an adaptive learning rate policy for the Mean Absolute Error loss function and Quantile loss function and evaluate its effectiveness for regression tasks. The framework is based on the theory of Lipschitz continuity, specifically utilizing the relationship between learning rate and Lipschitz constant of the loss function. Based on experimentation, we have found that the adaptive learning rate policy enables up to 20x faster convergence compared to a constant learning rate policy.

This paper tackles the age-old question of derivative free optimization in neural networks. This paper introduces AdaSwarm, a novel derivative-free optimizer to have similar or better performance to Adam but without "gradients". To support the AdaSwarm, a novel Particle Swarm Optimization Exponentially weighted Momentum PSO (EM-PSO), a derivative-free optimizer, is also proposed which tackles constrained and unconstrained single objective optimization problems and looks at applying the proposed momentum particle swarm optimization on benchmark test functions, engineering optimization problems and habitability scores for exoplanets which show speed and convergence of the technique. The EM-PSO is extended by approximating the gradient of a function at any point using the parameters of the particle swarm optimization. This is a novel technique to simulate gradient descent, an extremely popular method in the back-propagation algorithm, using the approximated gradients from the particle swarm optimization parameters. Mathematical proofs of gradient approximation by EM-PSO, thereby bypassing the gradient computation, are presented. The AdaSwarm is compared with various optimizers and the theory and algorithmic performance are supported by promising results.

Dimensionality reduction is the process of expressing high-dimensional data in a reduced number of dimensions such that each one contains the most amount of information. Dimensionality reduction may be used for visualization of high-dimensional data or to speed up machine learning models by removing low-information or correlated features. Principal Component Analysis, or PCA, is a popular method of reducing the dimensionality of data by drawing several orthogonal (perpendicular) vectors in the feature space to represent the reduced number of dimensions. The variable number represents the number of dimensions the reduced data will have. In the case of visualization, for example, it would be two dimensions.

In real-world data, there are a vast number of features and it is hard to analyze or visualize this tremendous amount of data. Hence we use Dimensionality Reduction in Data Preprocessing stage to discard redundant features. Dimensionality reduction means projecting data to a lower-dimensional space, which makes it easier for analyzing and visualizing data. However, the reduction of dimension requires a trade-off between accuracy (high dimensions) and interpretability (low dimensions). But the key is to retain maximum variance features and reduce redundant features.

Explainable Artificial Intelligence (or xAI) has become an important research topic in the fields of Machine Learning and Deep Learning. In this paper, we propose a Genetic Programming (GP) based approach, named Genetic Programming Explainer (GPX), to the problem of explaining decisions computed by AI systems. The method generates a noise set located in the neighborhood of the point of interest, whose prediction should be explained, and fits a local explanation model for the analyzed sample. The tree structure generated by GPX provides a comprehensible analytical, possibly non-linear, symbolic expression which reflects the local behavior of the complex model. We considered three machine learning techniques that can be recognized as complex black-box models: Random Forest, Deep Neural Network and Support Vector Machine in twenty data sets for regression and classifications problems. Our results indicate that the GPX is able to produce more accurate understanding of complex models than the state of the art. The results validate the proposed approach as a novel way to deploy GP to improve interpretability.

Over the past few years, providers such as Google, Microsoft, and Amazon have started to provide customers with access to software interfaces allowing them to easily embed machine learning tasks into their applications. Overall, organizations can now use Machine Learning as a Service (MLaaS) engines to outsource complex tasks, e.g., training classifiers, performing predictions, clustering, etc. They can also let others query models trained on their data. Naturally, this approach can also be used (and is often advocated) in other contexts, including government collaborations, citizen science projects, and business-to-business partnerships. However, if malicious users were able to recover data used to train these models, the resulting information leakage would create serious issues. Likewise, if the inner parameters of the model are considered proprietary information, then access to the model should not allow an adversary to learn such parameters. In this document, we set to review privacy challenges in this space, providing a systematic review of the relevant research literature, also exploring possible countermeasures. More specifically, we provide ample background information on relevant concepts around machine learning and privacy. Then, we discuss possible adversarial models and settings, cover a wide range of attacks that relate to private and/or sensitive information leakage, and review recent results attempting to defend against such attacks. Finally, we conclude with a list of open problems that require more work, including the need for better evaluations, more targeted defenses, and the study of the relation to policy and data protection efforts.