A polynomial-time exact algorithm for counting the number of directed acyclic graphs in a Markov equivalence class was recently given by Wien\"obst, Bannach, and Li\'skiewicz (AAAI 2021). In this paper, we consider the more general problem of counting the number of directed acyclic graphs in a Markov equivalence class when the directions of some of the edges are also fixed (this setting arises, for example, when interventional data is partially available). This problem has been shown in earlier work to be complexity-theoretically hard. In contrast, we show that the problem is nevertheless tractable in an interesting class of instances, by establishing that it is ``fixed-parameter tractable''. In particular, our counting algorithm runs in time that is bounded by a polynomial in the size of the graph, where the degree of the polynomial does \emph{not} depend upon the number of additional edges provided as input.

When making strategic decisions, we are often confronted with overwhelming information to process. The situation can be further complicated when some pieces of evidence are contradicted each other or paradoxical. The challenge then becomes how to determine which information is useful and which ones should be eliminated. This process is known as meta-decision. Likewise, when it comes to using Artificial Intelligence (AI) systems for strategic decision-making, placing trust in the AI itself becomes a meta-decision, given that many AI systems are viewed as opaque "black boxes" that process large amounts of data. Trusting an opaque system involves deciding on the level of Trustworthy AI (TAI). We propose a new approach to address this issue by introducing a novel taxonomy or framework of TAI, which encompasses three crucial domains: articulate, authentic, and basic for different levels of trust. To underpin these domains, we create ten dimensions to measure trust: explainability/transparency, fairness/diversity, generalizability, privacy, data governance, safety/robustness, accountability, reproducibility, reliability, and sustainability. We aim to use this taxonomy to conduct a comprehensive survey and explore different TAI approaches from a strategic decision-making perspective.

This work introduces a novel probabilistic deep learning technique called deep Gaussian mixture ensembles (DGMEs), which enables accurate quantification of both epistemic and aleatoric uncertainty. By assuming the data generating process follows that of a Gaussian mixture, DGMEs are capable of approximating complex probability distributions, such as heavy-tailed or multimodal distributions. Our contributions include the derivation of an expectation-maximization (EM) algorithm used for learning the model parameters, which results in an upper-bound on the log-likelihood of training data over that of standard deep ensembles. Additionally, the proposed EM training procedure allows for learning of mixture weights, which is not commonly done in ensembles. Our experimental results demonstrate that DGMEs outperform state-of-the-art uncertainty quantifying deep learning models in handling complex predictive densities.

Causal structure learning, a prominent technique for encoding cause and effect relationships among variables, through Bayesian Networks (BNs). Merely recovering causal structures from real-world observed data lacks precision, while the development of Large Language Models (LLM) is opening a new frontier of causality. LLM presents strong capability in discovering causal relationships between variables with the "text" inputs defining the investigated variables, leading to a potential new hierarchy and new ladder of causality. We aim an critical issue in the emerging topic of LLM based causal structure learning, to tackle erroneous prior causal statements from LLM, which is seldom considered in the current context of expert dominating prior resources. As a pioneer attempt, we propose a BN learning strategy resilient to prior errors without need of human intervention. Focusing on the edge-level prior, we classify the possible prior errors into three types: order-consistent, order-reversed, and irrelevant, and provide their theoretical impact on the Structural Hamming Distance (SHD) under the presumption of sufficient data. Intriguingly, we discover and prove that only the order-reversed error contributes to an increase in a unique acyclic closed structure, defined as a "quasi-circle". Leveraging this insight, a post-hoc strategy is employed to identify the order-reversed prior error by its impact on the increment of "quasi-circles". Through empirical evaluation on both real and synthetic datasets, we demonstrate our strategy's robustness against prior errors. Specifically, we highlight its substantial ability to resist order-reversed errors while maintaining the majority of correct prior knowledge.

Learning unnormalized statistical models (e.g., energy-based models) is computationally challenging due to the complexity of handling the partition function. To eschew this complexity, noise-contrastive estimation~(NCE) has been proposed by formulating the objective as the logistic loss of the real data and the artificial noise. However, as found in previous works, NCE may perform poorly in many tasks due to its flat loss landscape and slow convergence. In this paper, we study it a direct approach for optimizing the negative log-likelihood of unnormalized models from the perspective of compositional optimization. To tackle the partition function, a noise distribution is introduced such that the log partition function can be written as a compositional function whose inner function can be estimated with stochastic samples. Hence, the objective can be optimized by stochastic compositional optimization algorithms. Despite being a simple method, we demonstrate that it is more favorable than NCE by (1) establishing a fast convergence rate and quantifying its dependence on the noise distribution through the variance of stochastic estimators; (2) developing better results for one-dimensional Gaussian mean estimation by showing our objective has a much favorable loss landscape and hence our method enjoys faster convergence; (3) demonstrating better performance on multiple applications, including density estimation, out-of-distribution detection, and real image generation.

The rise of machine learning (ML) is accompanied by several high-profile cases that have stressed the need for fairness, accountability, explainability and trust in ML systems. The existing literature has largely focused on fully automated ML approaches that try to optimize for some performance metric. However, human-centric measures like fairness, trust, explainability, etc. are subjective in nature, context-dependent, and might not correlate with conventional performance metrics. To deal with these challenges, we explore a human-centered AI approach that empowers people by providing more transparency and human control. In this dissertation, we present 5 research projects that aim to enhance explainability and fairness in classification systems and word embeddings. The first project explores the utility/downsides of introducing local model explanations as interfaces for machine teachers (crowd workers). Our study found that adding explanations supports trust calibration for the resulting ML model and enables rich forms of teaching feedback. The second project presents D-BIAS, a causality-based human-in-the-loop visual tool for identifying and mitigating social biases in tabular datasets. Apart from fairness, we found that our tool also enhances trust and accountability. The third project presents WordBias, a visual interactive tool that helps audit pre-trained static word embeddings for biases against groups, such as females, or subgroups, such as Black Muslim females. The fourth project presents DramatVis Personae, a visual analytics tool that helps identify social biases in creative writing. Finally, the last project presents an empirical study aimed at understanding the cumulative impact of multiple fairness-enhancing interventions at different stages of the ML pipeline on fairness, utility and different population groups. We conclude by discussing some of the future directions.

As the smartphone market leader, Android has been a prominent target for malware attacks. The number of malicious applications (apps) identified for it has increased continually over the past decade, creating an immense challenge for all parties involved. For market holders and researchers, in particular, the large number of samples has made manual malware detection unfeasible, leading to an influx of research that investigate Machine Learning (ML) approaches to automate this process. However, while some of the proposed approaches achieve high performance, rapidly evolving Android malware has made them unable to maintain their accuracy over time. This has created a need in the community to conduct further research, and build more flexible ML pipelines. Doing so, however, is currently hindered by a lack of systematic overview of the existing literature, to learn from and improve upon the existing solutions. Existing survey papers often focus only on parts of the ML process (e.g., data collection or model deployment), while omitting other important stages, such as model evaluation and explanation. In this paper, we address this problem with a review of 42 highly-cited papers, spanning a decade of research (from 2011 to 2021). We introduce a novel procedural taxonomy of the published literature, covering how they have used ML algorithms, what features they have engineered, which dimensionality reduction techniques they have employed, what datasets they have employed for training, and what their evaluation and explanation strategies are. Drawing from this taxonomy, we also identify gaps in knowledge and provide ideas for improvement and future work.

In the field of decision trees, most previous studies have difficulty ensuring the statistical optimality of a prediction of new data and suffer from overfitting because trees are usually used only to represent prediction functions to be constructed from given data. In contrast, some studies, including this paper, used the trees to represent stochastic data observation processes behind given data. Moreover, they derived the statistically optimal prediction, which is robust against overfitting, based on the Bayesian decision theory by assuming a prior distribution for the trees. However, these studies still have a problem in computing this Bayes optimal prediction because it involves an infeasible summation for all division patterns of a feature space, which is represented by the trees and some parameters. In particular, an open problem is a summation with respect to combinations of division axes, i.e., the assignment of features to inner nodes of the tree. We solve this by a Markov chain Monte Carlo method, whose step size is adaptively tuned according to a posterior distribution for the trees.

Training a classifier exploiting a huge amount of supervised data is expensive or even prohibited in a situation, where the labeling cost is high. The remarkable progress in working with weaker forms of supervision is binary classification from multiple unlabeled datasets which requires the knowledge of exact class priors for all unlabeled datasets. However, the availability of class priors is restrictive in many real-world scenarios. To address this issue, we propose to solve a new problem setting, i.e., binary classification from multiple unlabeled datasets with only one pairwise numerical relationship of class priors (MU-OPPO), which knows the relative order (which unlabeled dataset has a higher proportion of positive examples) of two class-prior probabilities for two datasets among multiple unlabeled datasets. In MU-OPPO, we do not need the class priors for all unlabeled datasets, but we only require that there exists a pair of unlabeled datasets for which we know which unlabeled dataset has a larger class prior. Clearly, this form of supervision is easier to be obtained, which can make labeling costs almost free. We propose a novel framework to handle the MU-OPPO problem, which consists of four sequential modules: (i) pseudo label assignment; (ii) confident example collection; (iii) class prior estimation; (iv) classifier training with estimated class priors. Theoretically, we analyze the gap between estimated class priors and true class priors under the proposed framework. Empirically, we confirm the superiority of our framework with comprehensive experiments. Experimental results demonstrate that our framework brings smaller estimation errors of class priors and better performance of binary classification.

Probabilistic circuits (PCs) are models that allow exact and tractable probabilistic inference. In contrast to neural networks, they are often assumed to be well-calibrated and robust to out-of-distribution (OOD) data. In this paper, we show that PCs are in fact not robust to OOD data, i.e., they don't know what they don't know. We then show how this challenge can be overcome by model uncertainty quantification. To this end, we propose tractable dropout inference (TDI), an inference procedure to estimate uncertainty by deriving an analytical solution to Monte Carlo dropout (MCD) through variance propagation. Unlike MCD in neural networks, which comes at the cost of multiple network evaluations, TDI provides tractable sampling-free uncertainty estimates in a single forward pass. TDI improves the robustness of PCs to distribution shift and OOD data, demonstrated through a series of experiments evaluating the classification confidence and uncertainty estimates on real-world data.