Interpreting critical variables involved in complex biological processes related to survival time can help understand prediction from survival models, evaluate treatment efficacy, and develop new therapies for patients. Currently, the predictive results of deep learning (DL)-based models are better than or as good as standard survival methods, they are often disregarded because of their lack of transparency and little interpretability, which is crucial to their adoption in clinical applications. In this paper, we introduce a novel, easily deployable approach, called EXplainable CEnsored Learning (EXCEL), to iteratively exploit critical variables and simultaneously implement (DL) model training based on these variables. First, on a toy dataset, we illustrate the principle of EXCEL; then, we mathematically analyze our proposed method, and we derive and prove tight generalization error bounds; next, on two semi-synthetic datasets, we show that EXCEL has good anti-noise ability and stability; finally, we apply EXCEL to a variety of real-world survival datasets including clinical data and genetic data, demonstrating that EXCEL can effectively identify critical features and achieve performance on par with or better than the original models. It is worth pointing out that EXCEL is flexibly deployed in existing or emerging models for explainable survival data in the presence of right censoring.

Many models for undirected graphs are based on factorizing the graph's adjacency matrix; these models find a vector representation of each node such that the predicted probability of a link between two nodes increases with the similarity (dot product) of their associated vectors. Recent work has shown that these models are unable to capture key structures in real-world graphs, particularly heterophilous structures, wherein links occur between dissimilar nodes. In contrast, a factorization with two vectors per node, based on logistic principal components analysis (LPCA), has been proven not only to represent such structures, but also to provide exact low-rank factorization of any graph with bounded max degree. However, this bound has limited applicability to real-world networks, which often have power law degree distributions with high max degree. Further, the LPCA model lacks interpretability since its asymmetric factorization does not reflect the undirectedness of the graph. We address these issues in two ways. First, we prove a new bound for the LPCA model in terms of arboricity rather than max degree; this greatly increases the bound's applicability to many sparse real-world networks. Second, we propose an alternative graph model whose factorization is symmetric and nonnegative, which allows for link predictions to be interpreted in terms of node clusters. We show that the bounds for exact representation in the LPCA model extend to our new model. On the empirical side, our model is optimized effectively on real-world graphs with gradient descent on a cross-entropy loss. We demonstrate its effectiveness on a variety of foundational tasks, such as community detection and link prediction.

This paper considers data-driven chance-constrained stochastic optimization problems in a Bayesian framework. Bayesian posteriors afford a principled mechanism to incorporate data and prior knowledge into stochastic optimization problems. However, the computation of Bayesian posteriors is typically an intractable problem, and has spawned a large literature on approximate Bayesian computation. Here, in the context of chance-constrained optimization, we focus on the question of statistical consistency (in an appropriate sense) of the optimal value, computed using an approximate posterior distribution. To this end, we rigorously prove a frequentist consistency result demonstrating the convergence of the optimal value to the optimal value of a fixed, parameterized constrained optimization problem. We augment this by also establishing a probabilistic rate of convergence of the optimal value. We also prove the convex feasibility of the approximate Bayesian stochastic optimization problem. Finally, we demonstrate the utility of our approach on an optimal staffing problem for an M/M/c queueing model.

Knowledge graphs represent factual knowledge about the world as relationships between concepts and are critical for intelligent decision making in enterprise applications. New knowledge is inferred from the existing facts in the knowledge graphs by encoding the concepts and relations into low-dimensional feature vector representations. The most effective representations for this task, called Knowledge Graph Embeddings (KGE), are learned through neural network architectures. Due to their impressive predictive performance, they are increasingly used in high-impact domains like healthcare, finance and education. However, are the black-box KGE models adversarially robust for use in domains with high stakes? This thesis argues that state-of-the-art KGE models are vulnerable to data poisoning attacks, that is, their predictive performance can be degraded by systematically crafted perturbations to the training knowledge graph. To support this argument, two novel data poisoning attacks are proposed that craft input deletions or additions at training time to subvert the learned model's performance at inference time. These adversarial attacks target the task of predicting the missing facts in knowledge graphs using KGE models, and the evaluation shows that the simpler attacks are competitive with or outperform the computationally expensive ones. The thesis contributions not only highlight and provide an opportunity to fix the security vulnerabilities of KGE models, but also help to understand the black-box predictive behaviour of KGE models.

Decision trees provide a rich family of highly non-linear but efficient models, due to which they continue to be the go-to family of predictive models by practitioners across domains. But learning trees is challenging due to their discrete decision boundaries. The state-of-the-art (SOTA) techniques resort to (a) learning \textit{soft} trees thereby losing logarithmic inference time; or (b) using methods tailored to specific supervised learning settings, requiring access to labeled examples and loss function. In this work, by leveraging techniques like overparameterization and straight-through estimators, we propose a unified method that enables accurate end-to-end gradient based tree training and can be deployed in a variety of settings like offline supervised learning and online learning with bandit feedback. Using extensive validation on standard benchmarks, we demonstrate that our method provides best of both worlds, i.e., it is competitive to, and in some cases more accurate than methods designed \textit{specifically} for the supervised settings; and in bandit settings, where most existing tree learning techniques are not applicable, our models are still accurate and significantly outperform the applicable SOTA methods.

To validate the safety of automated vehicles (AV), scenario-based testing aims to systematically describe driving scenarios an AV might encounter. In this process, continuous inputs such as velocities result in an infinite number of possible variations of a scenario. Thus, metamodels are used to perform analyses or to select specific variations for examination. However, despite the safety criticality of AV testing, metamodels are usually seen as a part of an overall approach, and their predictions are not questioned. This paper analyzes the predictive performance of Gaussian processes (GP), deep Gaussian processes, extra-trees, and Bayesian neural networks (BNN), considering four scenarios with 5 to 20 inputs. Building on this, an iterative approach is introduced and evaluated, which allows to efficiently select test cases for common analysis tasks. The results show that regarding predictive performance, the appropriate selection of test cases is more important than the choice of metamodels. However, the choice of metamodels remains crucial: Their great flexibility allows BNNs to benefit from large amounts of data and to model even the most complex scenarios. In contrast, less flexible models like GPs convince with higher reliability. Hence, relevant test cases are best explored using scalable virtual test setups and flexible models. Subsequently, more realistic test setups and more reliable models can be used for targeted testing and validation.

Most causal discovery procedures assume that there are no latent confounders in the system, which is often violated in real-world problems. In this paper, we consider a challenging scenario for causal structure identification, where some variables are latent and they form a hierarchical graph structure to generate the measured variables; the children of latent variables may still be latent and only leaf nodes are measured, and moreover, there can be multiple paths between every pair of variables (i.e., it is beyond tree structure). We propose an estimation procedure that can efficiently locate latent variables, determine their cardinalities, and identify the latent hierarchical structure, by leveraging rank deficiency constraints over the measured variables. We show that the proposed algorithm can find the correct Markov equivalence class of the whole graph asymptotically under proper restrictions on the graph structure.

Surrogate modeling has brought about a revolution in computation in the branches of science and engineering. Backed by Artificial Intelligence, a surrogate model can present highly accurate results with a significant reduction in computation time than computer simulation of actual models. Surrogate modeling techniques have found their use in numerous branches of science and engineering, energy system modeling being one of them. Since the idea of hybrid and sustainable energy systems is spreading rapidly in the modern world for the paradigm of the smart energy shift, researchers are exploring the future application of artificial intelligence-based surrogate modeling in analyzing and optimizing hybrid energy systems. One of the promising technologies for assessing applicability for the energy system is the digital twin, which can leverage surrogate modeling. This work presents a comprehensive framework/review on Artificial Intelligence-driven surrogate modeling and its applications with a focus on the digital twin framework and energy systems. The role of machine learning and artificial intelligence in constructing an effective surrogate model is explained. After that, different surrogate models developed for different sustainable energy sources are presented. Finally, digital twin surrogate models and associated uncertainties are described.

Industry 4.0 targets the conversion of the traditional industries into intelligent ones through technological revolution. This revolution is only possible through innovation, optimization, interconnection, and rapid decision-making capability. Numerical models are believed to be the key components of Industry 4.0, facilitating quick decision-making through simulations instead of costly experiments. However, numerical investigation of precise, high-fidelity models for optimization or decision-making is usually time-consuming and computationally expensive. In such instances, data-driven surrogate models are excellent substitutes for fast computational analysis and the probabilistic prediction of the output parameter for new input parameters. The emergence of Internet of Things (IoT) and Machine Learning (ML) has made the concept of surrogate modeling even more viable. However, these surrogate models contain intrinsic uncertainties, originate from modeling defects, or both. These uncertainties, if not quantified and minimized, can produce a skewed result. Therefore, proper implementation of uncertainty quantification techniques is crucial during optimization, cost reduction, or safety enhancement processes analysis. This chapter begins with a brief overview of the concept of surrogate modeling, transfer learning, IoT and digital twins. After that, a detailed overview of uncertainties, uncertainty quantification frameworks, and specifics of uncertainty quantification methodologies for a surrogate model linked to a digital twin is presented. Finally, the use of uncertainty quantification approaches in the nuclear industry has been addressed.

Denoising diffusion probabilistic models are currently becoming the leading paradigm of generative modeling for many important data modalities. Being the most prevalent in the computer vision community, diffusion models have also recently gained some attention in other domains, including speech, NLP, and graph-like data. In this work, we investigate if the framework of diffusion models can be advantageous for general tabular problems, where datapoints are typically represented by vectors of heterogeneous features. The inherent heterogeneity of tabular data makes it quite challenging for accurate modeling, since the individual features can be of completely different nature, i.e., some of them can be continuous and some of them can be discrete. To address such data types, we introduce TabDDPM -- a diffusion model that can be universally applied to any tabular dataset and handles any type of feature. We extensively evaluate TabDDPM on a wide set of benchmarks and demonstrate its superiority over existing GAN/VAE alternatives, which is consistent with the advantage of diffusion models in other fields. Additionally, we show that TabDDPM is eligible for privacy-oriented setups, where the original datapoints cannot be publicly shared.