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Counterfactual Explanations (CEs) are an important tool in Algorithmic Recourse for addressing two questions: 1. What are the crucial factors that led to an automated prediction/decision? 2. How can these factors be changed to achieve a more favorable outcome from a user's perspective? Thus, guiding the user's interaction with AI systems by proposing easy-to-understand explanations and easy-to-attain feasible changes is essential for the trustworthy adoption and long-term acceptance of AI systems. In the literature, various methods have been proposed to generate CEs, and different quality measures have been suggested to evaluate these methods. However, the generation of CEs is usually computationally expensive, and the resulting suggestions are unrealistic and thus non-actionable. In this paper, we introduce a new method to generate CEs for a pre-trained binary classifier by first shaping the latent space of an autoencoder to be a mixture of Gaussian distributions. CEs are then generated in latent space by linear interpolation between the query sample and the centroid of the target class. We show that our method maintains the characteristics of the input sample during the counterfactual search. In various experiments, we show that the proposed method is competitive based on different quality measures on image and tabular datasets -- efficiently returns results that are closer to the original data manifold compared to three state-of-the-art methods, which are essential for realistic high-dimensional machine learning applications.

Deep-learning models for traffic data prediction can have superior performance in modeling complex functions using a multi-layer architecture. However, a major drawback of these approaches is that most of these approaches do not offer forecasts with uncertainty estimates, which are essential for traffic operations and control. Without uncertainty estimates, it is difficult to place any level of trust to the model predictions, and operational strategies relying on overconfident predictions can lead to worsening traffic conditions. In this study, we propose a Bayesian recurrent neural network framework for uncertainty quantification in traffic prediction with higher generalizability by introducing spectral normalization to its hidden layers. In our paper, we have shown that normalization alters the training process of deep neural networks by controlling the model's complexity and reducing the risk of overfitting to the training data. This, in turn, helps improve the generalization performance of the model on out-of-distribution datasets. Results demonstrate that spectral normalization improves uncertainty estimates and significantly outperforms both the layer normalization and model without normalization in single-step prediction horizons. This improved performance can be attributed to the ability of spectral normalization to better localize the feature space of the data under perturbations. Our findings are especially relevant to traffic management applications, where predicting traffic conditions across multiple locations is the goal, but the availability of training data from multiple locations is limited. Spectral normalization, therefore, provides a more generalizable approach that can effectively capture the underlying patterns in traffic data without requiring location-specific models.

Causal discovery and causal reasoning are classically treated as separate and consecutive tasks: one first infers the causal graph, and then uses it to estimate causal effects of interventions. However, such a two-stage approach is uneconomical, especially in terms of actively collected interventional data, since the causal query of interest may not require a fully-specified causal model. From a Bayesian perspective, it is also unnatural, since a causal query (e.g., the causal graph or some causal effect) can be viewed as a latent quantity subject to posterior inference -- other unobserved quantities that are not of direct interest (e.g., the full causal model) ought to be marginalized out in this process and contribute to our epistemic uncertainty. In this work, we propose Active Bayesian Causal Inference (ABCI), a fully-Bayesian active learning framework for integrated causal discovery and reasoning, which jointly infers a posterior over causal models and queries of interest. In our approach to ABCI, we focus on the class of causally-sufficient, nonlinear additive noise models, which we model using Gaussian processes. We sequentially design experiments that are maximally informative about our target causal query, collect the corresponding interventional data, and update our beliefs to choose the next experiment. Through simulations, we demonstrate that our approach is more data-efficient than several baselines that only focus on learning the full causal graph. This allows us to accurately learn downstream causal queries from fewer samples while providing well-calibrated uncertainty estimates for the quantities of interest.

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.

Causality can be described in terms of a structural causal model (SCM) that carries information on the variables of interest and their mechanistic relations. For most processes of interest the underlying SCM will only be partially observable, thus causal inference tries to leverage any exposed information. Graph neural networks (GNN) as universal approximators on structured input pose a viable candidate for causal learning, suggesting a tighter integration with SCM. To this effect we present a theoretical analysis from first principles that establishes a novel connection between GNN and SCM while providing an extended view on general neural-causal models. We then establish a new model class for GNN-based causal inference that is necessary and sufficient for causal effect identification. Our empirical illustration on simulations and standard benchmarks validate our theoretical proofs.

The remarkable practical success of deep learning has revealed some major surprises from a theoretical perspective. In particular, simple gradient methods easily find near-optimal solutions to non-convex optimization problems, and despite giving a near-perfect fit to training data without any explicit effort to control model complexity, these methods exhibit excellent predictive accuracy. We conjecture that specific principles underlie these phenomena: that overparametrization allows gradient methods to find interpolating solutions, that these methods implicitly impose regularization, and that overparametrization leads to benign overfitting. We survey recent theoretical progress that provides examples illustrating these principles in simpler settings. We first review classical uniform convergence results and why they fall short of explaining aspects of the behavior of deep learning methods. We give examples of implicit regularization in simple settings, where gradient methods lead to minimal norm functions that perfectly fit the training data. Then we review prediction methods that exhibit benign overfitting, focusing on regression problems with quadratic loss. For these methods, we can decompose the prediction rule into a simple component that is useful for prediction and a spiky component that is useful for overfitting but, in a favorable setting, does not harm prediction accuracy. We focus specifically on the linear regime for neural networks, where the network can be approximated by a linear model. In this regime, we demonstrate the success of gradient flow, and we consider benign overfitting with two-layer networks, giving an exact asymptotic analysis that precisely demonstrates the impact of overparametrization. We conclude by highlighting the key challenges that arise in extending these insights to realistic deep learning settings.

This paper focuses on the expected difference in borrower's repayment when there is a change in the lender's credit decisions. Classical estimators overlook the confounding effects and hence the estimation error can be magnificent. As such, we propose another approach to construct the estimators such that the error can be greatly reduced. The proposed estimators are shown to be unbiased, consistent, and robust through a combination of theoretical analysis and numerical testing. Moreover, we compare the power of estimating the causal quantities between the classical estimators and the proposed estimators. The comparison is tested across a wide range of models, including linear regression models, tree-based models, and neural network-based models, under different simulated datasets that exhibit different levels of causality, different degrees of nonlinearity, and different distributional properties. Most importantly, we apply our approaches to a large observational dataset provided by a global technology firm that operates in both the e-commerce and the lending business. We find that the relative reduction of estimation error is strikingly substantial if the causal effects are accounted for correctly.

A comprehensive artificial intelligence system needs to not only perceive the environment with different `senses' (e.g., seeing and hearing) but also infer the world's conditional (or even causal) relations and corresponding uncertainty. The past decade has seen major advances in many perception tasks such as visual object recognition and speech recognition using deep learning models. For higher-level inference, however, probabilistic graphical models with their Bayesian nature are still more powerful and flexible. In recent years, Bayesian deep learning has emerged as a unified probabilistic framework to tightly integrate deep learning and Bayesian models. In this general framework, the perception of text or images using deep learning can boost the performance of higher-level inference and in turn, the feedback from the inference process is able to enhance the perception of text or images. This survey provides a comprehensive introduction to Bayesian deep learning and reviews its recent applications on recommender systems, topic models, control, etc. Besides, we also discuss the relationship and differences between Bayesian deep learning and other related topics such as Bayesian treatment of neural networks.

Causal inference is a critical research topic across many domains, such as statistics, computer science, education, public policy and economics, for decades. Nowadays, estimating causal effect from observational data has become an appealing research direction owing to the large amount of available data and low budget requirement, compared with randomized controlled trials. Embraced with the rapidly developed machine learning area, various causal effect estimation methods for observational data have sprung up. In this survey, we provide a comprehensive review of causal inference methods under the potential outcome framework, one of the well known causal inference framework. The methods are divided into two categories depending on whether they require all three assumptions of the potential outcome framework or not. For each category, both the traditional statistical methods and the recent machine learning enhanced methods are discussed and compared. The plausible applications of these methods are also presented, including the applications in advertising, recommendation, medicine and so on. Moreover, the commonly used benchmark datasets as well as the open-source codes are also summarized, which facilitate researchers and practitioners to explore, evaluate and apply the causal inference methods.