Cross-modal embeddings form the foundation for multi-modal models. However, visualization methods for interpreting cross-modal embeddings have been primarily confined to traditional dimensionality reduction (DR) techniques like PCA and t-SNE. These DR methods primarily focus on feature distributions within a single modality, whilst failing to incorporate metrics (e.g., CLIPScore) across multiple modalities. This paper introduces AKRMap, a new DR technique designed to visualize cross-modal embeddings metric with enhanced accuracy by learning kernel regression of the metric landscape in the projection space. Specifically, AKRMap constructs a supervised projection network guided by a post-projection kernel regression loss, and employs adaptive generalized kernels that can be jointly optimized with the projection. This approach enables AKRMap to efficiently generate visualizations that capture complex metric distributions, while also supporting interactive features such as zoom and overlay for deeper exploration. Quantitative experiments demonstrate that AKRMap outperforms existing DR methods in generating more accurate and trustworthy visualizations. We further showcase the effectiveness of AKRMap in visualizing and comparing cross-modal embeddings for text-to-image models. Code and demo are available at https://github.com/yilinye/AKRMap.

Generative modeling of non-negative, discrete data, such as symbolic music, remains challenging due to two persistent limitations in existing methods. Firstly, many approaches rely on modeling continuous embeddings, which is suboptimal for inherently discrete data distributions. Secondly, most models optimize variational bounds rather than exact data likelihood, resulting in inaccurate likelihood estimates and degraded sampling quality. While recent diffusion-based models have addressed these issues separately, we tackle them jointly. In this work, we introduce the Information-Theoretic Discrete Poisson Diffusion Model (ItDPDM), inspired by photon arrival process, which combines exact likelihood estimation with fully discrete-state modeling. Central to our approach is an information-theoretic Poisson Reconstruction Loss (PRL) that has a provable exact relationship with the true data likelihood. ItDPDM achieves improved likelihood and sampling performance over prior discrete and continuous diffusion models on a variety of synthetic discrete datasets. Furthermore, on real-world datasets such as symbolic music and images, ItDPDM attains superior likelihood estimates and competitive generation quality-demonstrating a proof of concept for distribution-robust discrete generative modeling.

Adverse Drug Events (ADEs), harmful medication effects, pose significant healthcare challenges, impacting patient safety and costs. This study evaluates automatic Knowledge-Driven Feature Engineering (aKDFE) for improved ADE prediction from Electronic Health Record (EHR) data, comparing it with automated event-based Knowledge Discovery in Databases (KDD). We investigated how incorporating domain-specific ADE risk scores for prolonged heart QT interval, extracted from the Janusmed Riskprofile (Janusmed) Clinical Decision Support System (CDSS), affects prediction performance using EHR data and medication handling events. Results indicate that, while aKDFE step 1 (event-based feature generation) alone did not significantly improve ADE prediction performance, aKDFE step 2 (patient-centric transformation) enhances the prediction performance. High Area Under the Receiver Operating Characteristic curve (AUROC) values suggest strong feature correlations to the outcome, aligning with the predictive power of patients' prior healthcare history for ADEs. Statistical analysis did not confirm that incorporating the Janusmed information (i) risk scores and (ii) medication route of administration into the model's feature set enhanced predictive performance. However, the patient-centric transformation applied by aKDFE proved to be a highly effective feature engineering approach. Limitations include a single-project focus, potential bias from machine learning pipeline methods, and reliance on AUROC. In conclusion, aKDFE, particularly with patient-centric transformation, improves ADE prediction from EHR data. Future work will explore attention-based models, event feature sequences, and automatic methods for incorporating domain knowledge into the aKDFE framework.

Survival analysis is widely deployed in a diverse set of fields, including healthcare, business, ecology, etc. The Cox Proportional Hazard (CoxPH) model is a semi-parametric model often encountered in the literature. Despite its popularity, wide deployment, and numerous variants, scaling CoxPH to large datasets and deep architectures poses a challenge, especially in the high-dimensional regime. We identify a fundamental connection between rank regression and the CoxPH model: this allows us to adapt and extend the so-called spectral method for rank regression to survival analysis. Our approach is versatile, naturally generalizing to several CoxPH variants, including deep models. We empirically verify our method's scalability on multiple real-world high-dimensional datasets; our method outperforms legacy methods w.r.t. predictive performance and efficiency.

We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the first on-policy approach that allows significantly more gradient updates than the number of energy evaluations and model samples, allowing us to scale to much larger problem settings than previously explored by similar methods. Our framework is theoretically grounded in stochastic optimal control and shares the same theoretical guarantees as Adjoint Matching, being able to train without the need for corrective measures that push samples towards the target distribution. We show how to incorporate key symmetries, as well as periodic boundary conditions, for modeling molecules in both cartesian and torsional coordinates. We demonstrate the effectiveness of our approach through extensive experiments on classical energy functions, and further scale up to neural network-based energy models where we perform amortized conformer generation across many molecular systems. To encourage further research in developing highly scalable sampling methods, we plan to open source these challenging benchmarks, where successful methods can directly impact progress in computational chemistry.

Deep neural networks form the backbone of artificial intelligence research, with potential to transform the human experience in areas ranging from autonomous driving to personal assistants, healthcare to education. However, their integration into the daily routines of real-world classrooms remains limited. It is not yet common for a teacher to assign students individualized homework targeting their specific weaknesses, provide students with instant feedback, or simulate student responses to a new exam question. While these models excel in predictive performance, this lack of adoption can be attributed to a significant weakness: the lack of explainability of model decisions, leading to a lack of trust from students, parents, and teachers. This thesis aims to bring human needs to the forefront of eXplainable AI (XAI) research, grounded in the concrete use case of personalized learning and teaching. We frame the contributions along two verticals: technical advances in XAI and their aligned human studies. We investigate explainability in AI for education, revealing systematic disagreements between post-hoc explainers and identifying a need for inherently interpretable model architectures. We propose four novel technical contributions in interpretability with a multimodal modular architecture (MultiModN), an interpretable mixture-of-experts model (InterpretCC), adversarial training for explainer stability, and a theory-driven LLM-XAI framework to present explanations to students (iLLuMinaTE), which we evaluate in diverse settings with professors, teachers, learning scientists, and university students. By combining empirical evaluations of existing explainers with novel architectural designs and human studies, our work lays a foundation for human-centric AI systems that balance state-of-the-art performance with built-in transparency and trust.

Optimization is an important module of modern machine learning applications. Tremendous efforts have been made to accelerate optimization algorithms. A common formulation is achieving a lower loss at a given time. This enables a differentiable framework with respect to the algorithm hyperparameters. In contrast, its dual, minimizing the time to reach a target loss, is believed to be non-differentiable, as the time is not differentiable. As a result, it usually serves as a conceptual framework or is optimized using zeroth-order methods. To address this limitation, we propose a differentiable stopping time and theoretically justify it based on differential equations. An efficient algorithm is designed to backpropagate through it. As a result, the proposed differentiable stopping time enables a new differentiable formulation for accelerating algorithms. We further discuss its applications, such as online hyperparameter tuning and learning to optimize. Our proposed methods show superior performance in comprehensive experiments across various problems, which confirms their effectiveness.

We aim at using Energy-based Model (EBM) framework to better understand adversarial training (AT) in classifiers, and additionally to analyze the intrinsic generative capabilities of robust classifiers. By viewing standard classifiers through an energy lens, we begin by analyzing how the energies of adversarial examples, generated by various attacks, differ from those of the natural samples. The central focus of our work is to understand the critical phenomena of Catastrophic Overfitting (CO) and Robust Overfitting (RO) in AT from an energy perspective. We analyze the impact of existing AT approaches on the energy of samples during training and observe that the behavior of the ``delta energy' -- change in energy between original sample and its adversarial counterpart -- diverges significantly when CO or RO occurs. After a thorough analysis of these energy dynamics and their relationship with overfitting, we propose a novel regularizer, the Delta Energy Regularizer (DER), designed to smoothen the energy landscape during training. We demonstrate that DER is effective in mitigating both CO and RO across multiple benchmarks. We further show that robust classifiers, when being used as generative models, have limits in handling trade-off between image quality and variability. We propose an improved technique based on a local class-wise principal component analysis (PCA) and energy-based guidance for better class-specific initialization and adaptive stopping, enhancing sample diversity and generation quality. Considering that we do not explicitly train for generative modeling, we achieve a competitive Inception Score (IS) and Fréchet inception distance (FID) compared to hybrid discriminative-generative models.

Business Process Simulation (BPS) is a critical tool for analyzing and improving organizational processes by estimating the impact of process changes. A key component of BPS is the case-arrival model, which determines the pattern of new case entries into a process. Although accurate case-arrival modeling is essential for reliable simulations--as it influences waiting and overall cycle times--existing approaches often rely on oversimplified static distributions of inter-arrival times. These approaches fail to capture the dynamic and temporal complexities inherent in organizational environments, leading to less accurate and reliable outcomes. To address this limitation, we propose Auto Time Kernel Density Estimation (AT-KDE), a divide-and-conquer approach that models arrival times of processes by incorporating global dynamics, day-of-week variations, and intraday distributional changes, ensuring both precision and scalability. Experiments conducted across 20 diverse processes demonstrate that AT-KDE is far more accurate and robust than existing approaches while maintaining sensible execution time efficiency.

We study the generalization performance of unregularized gradient methods for separable linear classification. While previous work mostly deal with the binary case, we focus on the multiclass setting with $k$ classes and establish novel population risk bounds for Gradient Descent for loss functions that decay to zero. In this setting, we show risk bounds that reveal that convergence rates are crucially influenced by the geometry of the loss template, as formalized by Wang and Scott (2024), rather than of the loss function itself. Particularly, we establish risk upper bounds that holds for any decay rate of the loss whose template is smooth with respect to the $p$-norm. In the case of exponentially decaying losses, our results indicates a contrast between the $p=\infty$ case, where the risk exhibits a logarithmic dependence on $k$, and $p=2$ where the risk scales linearly with $k$. To establish this separation formally, we also prove a lower bound in the latter scenario, demonstrating that the polynomial dependence on $k$ is unavoidable. Central to our analysis is a novel bound on the Rademacher complexity of low-noise vector-valued linear predictors with a loss template smooth w.r.t.~general $p$-norms.