Accurately estimating the informativeness of individual samples in a dataset is an important objective in deep learning, as it can guide sample selection, which can improve model efficiency and accuracy by removing redundant or potentially harmful samples. We propose Laplace Sample Information (LSI) measure of sample informativeness grounded in information theory widely applicable across model architectures and learning settings. LSI leverages a Bayesian approximation to the weight posterior and the KL divergence to measure the change in the parameter distribution induced by a sample of interest from the dataset. We experimentally show that LSI is effective in ordering the data with respect to typicality, detecting mislabeled samples, measuring class-wise informativeness, and assessing dataset difficulty. We demonstrate these capabilities of LSI on image and text data in supervised and unsupervised settings. Moreover, we show that LSI can be computed efficiently through probes and transfers well to the training of large models.

Reinforcement learning (RL) has seen significant advancements through the application of various neural network architectures. In this study, we systematically investigate the performance of several neural networks in RL tasks, including Long Short-Term Memory (LSTM), Multi-Layer Perceptron (MLP), Mamba/Mamba-2, Transformer-XL, Gated Transformer-XL, and Gated Recurrent Unit (GRU). Through comprehensive evaluation across continuous control, discrete decision-making, and memory-based environments, we identify architecture-specific strengths and limitations. Our results reveal that: (1) MLPs excel in fully observable continuous control tasks, providing an optimal balance of performance and efficiency; (2) recurrent architectures like LSTM and GRU offer robust performance in partially observable environments with moderate memory requirements; (3) Mamba models achieve a 4.5x higher throughput compared to LSTM and a 3.9x increase over GRU, all while maintaining comparable performance; and (4) only Transformer-XL, Gated Transformer-XL, and Mamba-2 successfully solve the most challenging memory-intensive tasks, with Mamba-2 requiring 8x less memory than Transformer-XL. These findings provide insights for researchers and practitioners, enabling more informed architecture selection based on specific task characteristics and computational constraints. Code is available at: https://github.com/SafeRL-Lab/RLBenchNet

This dissertation addresses achieving causal interpretability in Deep Learning for Software Engineering (DL4SE). While Neural Code Models (NCMs) show strong performance in automating software tasks, their lack of transparency in causal relationships between inputs and outputs limits full understanding of their capabilities. To build trust in NCMs, researchers and practitioners must explain code predictions. Associational interpretability, which identifies correlations, is often insufficient for tasks requiring intervention and change analysis. To address this, the dissertation introduces DoCode, a novel post hoc interpretability method for NCMs. DoCode uses causal inference to provide programming language-oriented explanations of model predictions. It follows a four-step pipeline: modeling causal problems using Structural Causal Models (SCMs), identifying the causal estimand, estimating effects with metrics like Average Treatment Effect (ATE), and refuting effect estimates. Its framework is extensible, with an example that reduces spurious correlations by grounding explanations in programming language properties. A case study on deep code generation across interpretability scenarios and various deep learning architectures demonstrates DoCode's benefits. Results show NCMs' sensitivity to code syntax changes and their ability to learn certain programming concepts while minimizing confounding bias. The dissertation also examines associational interpretability as a foundation, analyzing software information's causal nature using tools like COMET and TraceXplainer for traceability. It highlights the need to identify code confounders and offers practical guidelines for applying causal interpretability to NCMs, contributing to more trustworthy AI in software engineering.

For future human-autonomous vehicle (AV) interactions to be effective and smooth, human-aware systems that analyze and align human needs with automation decisions are essential. Achieving this requires systems that account for human cognitive states. We present a novel computational model in the form of a Dynamic Bayesian Network (DBN) that infers the cognitive states of both AV users and other road users, integrating this information into the AV's decision-making process. Specifically, our model captures the well-being of both an AV user and an interacting road user as cognitive states alongside trust. Our DBN models infer beliefs over the AV user's evolving well-being, trust, and intention states, as well as the possible well-being of other road users, based on observed interaction experiences. Using data collected from an interaction study, we refine the model parameters and empirically assess its performance. Finally, we extend our model into a causal inference model (CIM) framework for AV decision-making, enabling the AV to enhance user well-being and trust while balancing these factors with its own operational costs and the well-being of interacting road users. Our evaluation demonstrates the model's effectiveness in accurately predicting user's states and guiding informed, human-centered AV decisions.

Ensuring the reliability and safety of machine learning models in open-world deployment is a central challenge in AI safety. This thesis develops both algorithmic and theoretical foundations to address key reliability issues arising from distributional uncertainty and unknown classes, from standard neural networks to modern foundation models like large language models (LLMs). Traditional learning paradigms, such as empirical risk minimization (ERM), assume no distribution shift between training and inference, often leading to overconfident predictions on out-of-distribution (OOD) inputs. This thesis introduces novel frameworks that jointly optimize for in-distribution accuracy and reliability to unseen data. A core contribution is the development of an unknown-aware learning framework that enables models to recognize and handle novel inputs without labeled OOD data. We propose new outlier synthesis methods, VOS, NPOS, and DREAM-OOD, to generate informative unknowns during training. Building on this, we present SAL, a theoretical and algorithmic framework that leverages unlabeled in-the-wild data to enhance OOD detection under realistic deployment conditions. These methods demonstrate that abundant unlabeled data can be harnessed to recognize and adapt to unforeseen inputs, providing formal reliability guarantees. The thesis also extends reliable learning to foundation models. We develop HaloScope for hallucination detection in LLMs, MLLMGuard for defending against malicious prompts in multimodal models, and data cleaning methods to denoise human feedback used for better alignment. These tools target failure modes that threaten the safety of large-scale models in deployment. Overall, these contributions promote unknown-aware learning as a new paradigm, and we hope it can advance the reliability of AI systems with minimal human efforts.

In human-robot collaboration (HRC), it is crucial for robot agents to consider humans' knowledge of their surroundings. In reality, humans possess a narrow field of view (FOV), limiting their perception. However, research on HRC often overlooks this aspect and presumes an omniscient human collaborator. Our study addresses the challenge of adapting to the evolving subtask intent of humans while accounting for their limited FOV. We integrate FOV within the human-aware probabilistic planning framework. To account for large state spaces due to considering FOV, we propose a hierarchical online planner that efficiently finds approximate solutions while enabling the robot to explore low-level action trajectories that enter the human FOV, influencing their intended subtask. Through user study with our adapted cooking domain, we demonstrate our FOV-aware planner reduces human's interruptions and redundant actions during collaboration by adapting to human perception limitations. We extend these findings to a virtual reality kitchen environment, where we observe similar collaborative behaviors.

This work introduces a new method called scalable Bayesian Monte Carlo (SBMC). The model interpolates between a point estimator and the posterior, and the algorithm is a parallel implementation of a consistent (asymptotically unbiased) Bayesian deep learning algorithm: sequential Monte Carlo (SMC) or Markov chain Monte Carlo (MCMC). The method is motivated theoretically, and its utility is demonstrated on practical examples: MNIST, CIFAR, IMDb. A systematic numerical study reveals that parallel implementations of SMC and MCMC are comparable to serial implementations in terms of performance and total cost, and they achieve accuracy at or beyond the state-of-the-art (SOTA) methods like deep ensembles at convergence, along with substantially improved uncertainty quantification (UQ)--in particular, epistemic UQ. But even parallel implementations are expensive, with an irreducible time barrier much larger than the cost of the MAP estimator. Compressing time further leads to rapid degradation of accuracy, whereas UQ remains valuable. By anchoring to a point estimator we can recover accuracy, while retaining valuable UQ, ultimately delivering strong performance across metrics for a cost comparable to the SOTA.

With the rapid advancement of unmanned aerial vehicles (UAVs) and missile technologies, perimeter-defense game between attackers and defenders for the protection of critical regions have become increasingly complex and strategically significant across a wide range of domains. However, existing studies predominantly focus on small-scale, simplified two-dimensional scenarios, often overlooking realistic environmental perturbations, motion dynamics, and inherent heterogeneity--factors that pose substantial challenges to real-world applicability. To bridge this gap, we investigate large-scale heterogeneous perimeter-defense game in a three-dimensional setting, incorporating realistic elements such as motion dynamics and wind fields. We derive the Nash equilibrium strategies for both attackers and defenders, characterize the victory regions, and validate our theoretical findings through extensive simulations. To tackle large-scale heterogeneous control challenges in defense strategies, we propose an Embedded Mean-Field Actor-Critic (EMFAC) framework. EMFAC leverages representation learning to enable high-level action aggregation in a mean-field manner, supporting scalable coordination among defenders. Furthermore, we introduce a lightweight agent-level attention mechanism based on reward representation, which selectively filters observations and mean-field information to enhance decision-making efficiency and accelerate convergence in large-scale tasks. Extensive simulations across varying scales demonstrate the effectiveness and adaptability of EMFAC, which outperforms established baselines in both convergence speed and overall performance. To further validate practicality, we test EMFAC in small-scale real-world experiments and conduct detailed analyses, offering deeper insights into the framework's effectiveness in complex scenarios.

Large language models (LLMs) have recently achieved remarkable results in complex multi-step tasks, such as mathematical reasoning and agentic software engineering. However, they often struggle to maintain consistent performance across multiple solution attempts. One effective approach to narrow the gap between average-case and best-case performance is guided test-time search, which explores multiple solution paths to identify the most promising one. Unfortunately, effective search techniques (e.g. MCTS) are often unsuitable for non-serializable RL environments, such as Docker containers, where intermediate environment states cannot be easily saved and restored. We investigate two complementary search strategies applicable to such environments: 1-step lookahead and trajectory selection, both guided by a learned action-value function estimator. On the SWE-bench Verified benchmark, a key testbed for agentic software engineering, we find these methods to double the average success rate of a fine-tuned Qwen-72B model, achieving 40.8%, the new state-of-the-art for open-weights models. Additionally, we show that these techniques are transferable to more advanced closed models, yielding similar improvements with GPT-4o.

Prior-data fitted networks (PFNs) have emerged as promising foundation models for prediction from tabular data sets, achieving state-of-the-art performance on small to moderate data sizes without tuning. While PFNs are motivated by Bayesian ideas, they do not provide any uncertainty quantification for predictive means, quantiles, or similar quantities. We propose a principled and efficient sampling procedure to construct Bayesian posteriors for such estimates based on Martingale posteriors, and prove its convergence. Several simulated and real-world data examples showcase the uncertainty quantification of our method in inference applications.