In the past decades, machine learning with Empirical Risk Minimization (ERM) has demonstrated great capability in learning and exploiting the statistical patterns from data, or even surpassing humans. Despite the success, ERM avoids the modeling of causality the way of understanding and handling changes, which is fundamental to human intelligence. When deploying models beyond the training environment, distribution shifts are everywhere. For example, an autopilot system often needs to deal with new weather conditions that have not been seen during training, An Al-aided drug discovery system needs to predict the biochemical properties of molecules with respect to new viruses such as COVID-19. It renders the problem of Out-of-Distribution (OOD) generalization challenging to conventional machine learning. In this thesis, we investigate how to incorporate and realize the causality for broader tasks in modern machine learning. In particular, we exploit the invariance implied by the principle of independent causal mechanisms (ICM), that is, the causal mechanisms generating the effects from causes do not inform or influence each other. Therefore, the conditional distribution between the target variable given its causes is invariant under distribution shifts. With the causal invariance principle, we first instantiate it to graphs -- a general data structure ubiquitous in many real-world industry and scientific applications, such as financial networks and molecules. Then, we shall see how learning the causality benefits many of the desirable properties of modern machine learning, in terms of (i) OOD generalization capability; (ii) interpretability; and (iii) robustness to adversarial attacks. Realizing the causality in machine learning, on the other hand, raises a dilemma for optimization in conventional machine learning, as it often contradicts the objective of ERM...

One of the major challenges in estimating conditional potential outcomes and conditional average treatment effects (CATE) is the presence of hidden confounders. Since testing for hidden confounders cannot be accomplished only with observational data, conditional unconfoundedness is commonly assumed in the literature of CATE estimation. Nevertheless, under this assumption, CATE estimation can be significantly biased due to the effects of unobserved confounders. In this work, we consider the case where in addition to a potentially large observational dataset, a small dataset from a randomized controlled trial (RCT) is available. Notably, we make no assumptions on the existence of any covariate information for the RCT dataset, we only require the outcomes to be observed. We propose a CATE estimation method based on a pseudo-confounder generator and a CATE model that aligns the learned potential outcomes from the observational data with those observed from the RCT. Our method is applicable to many practical scenarios of interest, particularly those where privacy is a concern (e.g., medical applications). Extensive numerical experiments are provided demonstrating the effectiveness of our approach for both synthetic and real-world datasets.

Preference-based Reinforcement Learning (PbRL) entails a variety of approaches for aligning models with human intent to alleviate the burden of reward engineering. However, most previous PbRL work has not investigated the robustness to labeler errors, inevitable with labelers who are non-experts or operate under time constraints. Additionally, PbRL algorithms often target very specific settings (e.g. pairwise ranked preferences or purely offline learning). We introduce Similarity as Reward Alignment (SARA), a simple contrastive framework that is both resilient to noisy labels and adaptable to diverse feedback formats and training paradigms. SARA learns a latent representation of preferred samples and computes rewards as similarities to the learned latent. We demonstrate strong performance compared to baselines on continuous control offline RL benchmarks. We further demonstrate SARA's versatility in applications such as trajectory filtering for downstream tasks, cross-task preference transfer, and reward shaping in online learning.

Understanding socio-academic and economic factors influencing students' performance is crucial for effective educational interventions. This study employs several machine learning techniques and causal analysis to predict and elucidate the impacts of these factors on academic performance. We constructed a hypothetical causal graph and collected data from 1,050 student profiles. Following meticulous data cleaning and visualization, we analyze linear relationships through correlation and variable plots, and perform causal analysis on the hypothetical graph. Regression and classification models are applied for prediction, and unsupervised causality analysis using PC, GES, ICA-LiNGAM, and GRASP algorithms is conducted. Our regression analysis shows that Ridge Regression achieve a Mean Absolute Error (MAE) of 0.12 and a Mean Squared Error (MSE) of 0.024, indicating robustness, while classification models like Random Forest achieve nearly perfect F1-scores. The causal analysis shows significant direct and indirect effects of factors such as class attendance, study hours, and group study on CGPA. These insights are validated through unsupervised causality analysis. By integrating the best regression model into a web application, we are developing a practical tool for students and educators to enhance academic outcomes based on empirical evidence.

Scaling test-time compute has emerged as an effective strategy for improving the performance of large language models. However, existing methods typically allocate compute uniformly across all queries, overlooking variation in query difficulty. To address this inefficiency, we formulate test-time compute allocation as a novel bandit learning problem and propose adaptive algorithms that estimate query difficulty on the fly and allocate compute accordingly. Compared to uniform allocation, our algorithms allocate more compute to challenging queries while maintaining accuracy on easier ones. Among challenging queries, our algorithms further learn to prioritize solvable instances, effectively reducing excessive computing on unsolvable queries. We theoretically prove that our algorithms achieve better compute efficiency than uniform allocation and empirically validate their effectiveness on math and code benchmarks. Specifically, our algorithms achieve up to an 11.10% performance improvement (15.04% relative) on the MATH-500 dataset and up to a 7.41% performance improvement (14.40% relative) on LiveCodeBench.

Data-driven approaches struggle with precise manipulation; imitation learning requires many hard-to-obtain demonstrations, while reinforcement learning yields brittle, non-generalizable policies. We introduce VisuoTactile Local (ViTaL) policy learning, a framework that solves fine-grained manipulation tasks by decomposing them into two phases: a reaching phase, where a vision-language model (VLM) enables scene-level reasoning to localize the object of interest, and a local interaction phase, where a reusable, scene-agnostic ViTaL policy performs contact-rich manipulation using egocentric vision and tactile sensing. This approach is motivated by the observation that while scene context varies, the low-level interaction remains consistent across task instances. By training local policies once in a canonical setting, they can generalize via a localize-then-execute strategy. ViTaL achieves around 90% success on contact-rich tasks in unseen environments and is robust to distractors. ViTaL's effectiveness stems from three key insights: (1) foundation models for segmentation enable training robust visual encoders via behavior cloning; (2) these encoders improve the generalizability of policies learned using residual RL; and (3) tactile sensing significantly boosts performance in contact-rich tasks. Ablation studies validate each of these insights, and we demonstrate that ViTaL integrates well with high-level VLMs, enabling robust, reusable low-level skills. Results and videos are available at https://vitalprecise.github.io.

This paper comprehensively surveys research trends in imitation learning for contact-rich robotic tasks. Contact-rich tasks, which require complex physical interactions with the environment, represent a central challenge in robotics due to their nonlinear dynamics and sensitivity to small positional deviations. The paper examines demonstration collection methodologies, including teaching methods and sensory modalities crucial for capturing subtle interaction dynamics. We then analyze imitation learning approaches, highlighting their applications to contact-rich manipulation. Recent advances in multimodal learning and foundation models have significantly enhanced performance in complex contact tasks across industrial, household, and healthcare domains. Through systematic organization of current research and identification of challenges, this survey provides a foundation for future advancements in contact-rich robotic manipulation.

Large Language Models (LLMs) have demonstrated remarkable capabilities in text generation and understanding, yet their reliance on implicit, unstructured knowledge often leads to factual inaccuracies and limited interpretability. Knowledge Graphs (KGs), with their structured, relational representations, offer a promising solution to ground LLMs in verified knowledge. However, their potential remains constrained by inherent noise, incompleteness, and the complexity of integrating their rigid structure with the flexible reasoning of LLMs. This thesis presents a systematic framework to address these limitations, advancing the reliability of KGs and their synergistic integration with LLMs through five interconnected contributions. This thesis addresses these challenges through a cohesive framework that enhances LLMs by refining and leveraging reliable KGs. First, we introduce contrastive error detection, a structure-based method to identify incorrect facts in KGs. This approach is extended by an attribute-aware framework that unifies structural and semantic signals for error correction. Next, we propose an inductive completion model that further refines KGs by completing the missing relationships in evolving KGs. Building on these refined KGs, KnowGPT integrates structured graph reasoning into LLMs through dynamic prompting, improving factual grounding. These contributions form a systematic pipeline (from error detection to LLM integration), demonstrating that reliable KGs significantly enhance the robustness, interpretability, and adaptability of LLMs.

Evaluating foundation models for crystallographic reasoning requires benchmarks that isolate generalization behavior while enforcing physical constraints. This work introduces a multiscale multicrystal dataset with two physically grounded evaluation protocols to stress-test multimodal generative models. The Spatial-Exclusion benchmark withholds all supercells of a given radius from a diverse dataset, enabling controlled assessments of spatial interpolation and extrapolation. The Compositional-Exclusion benchmark omits all samples of a specific chemical composition, probing generalization across stoichiometries. Nine vision--language foundation models are prompted with crystallographic images and textual context to generate structural annotations. Responses are evaluated via (i) relative errors in lattice parameters and density, (ii) a physics-consistency index penalizing volumetric violations, and (iii) a hallucination score capturing geometric outliers and invalid space-group predictions. These benchmarks establish a reproducible, physically informed framework for assessing generalization, consistency, and reliability in large-scale multimodal models. Dataset and code are available at https://github.com/KurbanIntelligenceLab/StressTestingMMFMinCR.

Despite the potential of generative AI (GenAI) design tools to enhance design processes, professionals often struggle to integrate AI into their workflows. Fundamental cognitive challenges include the need to specify all design criteria as distinct parameters upfront (intent formulation) and designers' reduced cognitive involvement in the design process due to cognitive offloading, which can lead to insufficient problem exploration, underspecification, and limited ability to evaluate outcomes. Motivated by these challenges, we envision novel metacognitive support agents that assist designers in working more reflectively with GenAI. To explore this vision, we conducted exploratory prototyping through a Wizard of Oz elicitation study with 20 mechanical designers probing multiple metacognitive support strategies. We found that agent-supported users created more feasible designs than non-supported users, with differing impacts between support strategies. Based on these findings, we discuss opportunities and tradeoffs of metacognitive support agents and considerations for future AI-based design tools.