Diffusion models have emerged as the principal paradigm for generative modeling across various domains. During training, they learn the score function, which in turn is used to generate samples at inference. They raise a basic yet unsolved question: which score do they actually learn? In principle, a diffusion model that matches the empirical score in the entire data space would simply reproduce the training data, failing to generate novel samples. Recent work addresses this question by arguing that diffusion models underfit the empirical score due to training-time inductive biases. In this work, we refine this perspective, introducing the notion of selective underfitting: instead of underfitting the score everywhere, better diffusion models more accurately approximate the score in certain regions of input space, while underfitting it in others. We characterize these regions and design empirical interventions to validate our perspective. Our results establish that selective underfitting is essential for understanding diffusion models, yielding new, testable insights into their generalization and generative performance.

Self-supervised representation learning (SSRL) has demonstrated remarkable empirical success, yet its underlying principles remain insufficiently understood. While recent works attempt to unify SSRL methods by examining their information-theoretic objectives or summarizing their heuristics for preventing representation collapse, architectural elements like the predictor network, stop-gradient operation, and statistical regularizer are often viewed as empirically motivated additions. In this paper, we adopt a first-principles approach and investigate whether the learning objective of an SSRL algorithm dictates its possible optimization strategies and model design choices. In particular, by starting from a variational mutual information (MI) lower bound, we derive two training paradigms, namely Self-Distillation MI (SDMI) and Joint MI (JMI), each imposing distinct structural constraints and covering a set of existing SSRL algorithms. SDMI inherently requires alternating optimization, making stop-gradient operations theoretically essential. In contrast, JMI admits joint optimization through symmetric architectures without such components. Under the proposed formulation, predictor networks in SDMI and statistical regularizers in JMI emerge as tractable surrogates for the MI objective. We show that many existing SSRL methods are specific instances or approximations of these two paradigms. This paper provides a theoretical explanation behind the choices of different architectural components of existing SSRL methods, beyond heuristic conveniences.

Machine learning models can generalize well on real-world datasets. According to the manifold hypothesis, this is possible because datasets lie on a latent manifold with small intrinsic dimension (ID). There exist many methods for ID estimation (IDE), but their estimates vary substantially. This warrants benchmarking IDE methods on manifolds that are more complex than those in existing benchmarks. We propose a Quantum-Inspired Intrinsic-dimension Estimation (QuIIEst) benchmark consisting of infinite families of topologically non-trivial manifolds with known ID. Our benchmark stems from a quantum-optical method of embedding arbitrary homogeneous spaces while allowing for curvature modification and additive noise. The IDE methods tested were generally less accurate on QuIIEst manifolds than on existing benchmarks under identical resource allocation. We also observe minimal performance degradation with increasingly non-uniform curvature, underscoring the benchmark's inherent difficulty. As a result of independent interest, we perform IDE on the fractal Hofstadter's butterfly and identify which methods are capable of extracting the effective dimension of a space that is not a manifold.

Malaria remains a major public health concern in Ethiopia, particularly in the Amhara Region, where seasonal and unpredictable transmission patterns make prevention and control challenging. Accurately forecasting malaria outbreaks is essential for effective resource allocation and timely interventions. This study proposes a hybrid predictive modeling framework that combines time-series forecasting, multi-output regression, and conventional regression-based prediction to forecast the incidence of malaria. Environmental variables, past malaria case data, and demographic information from Amhara Region health centers were used to train and validate the models. The multi-output regression approach enables the simultaneous prediction of multiple outcomes, including Plasmodium species-specific cases, temporal trends, and spatial variations, whereas the hybrid framework captures both seasonal patterns and correlations among predictors. The proposed model exhibits higher prediction accuracy than single-method approaches, exposing hidden patterns and providing valuable information to public health authorities. This study provides a valid and repeatable malaria incidence prediction framework that can support evidence-based decision-making, targeted interventions, and resource optimization in endemic areas.

We systematically investigate geometric patterns in Chinese character embeddings using PHATE manifold analysis. Through cross-validation across seven embedding models and eight dimensionality reduction methods, we observe clustering patterns for content words ( 实词) and branching patterns for function words ( 虚词). Analysis of 1000+ characters across 12 semantic domains reveals that geometric complexity correlates with semantic content: meaningful characters exhibit rich geometric diversity while structural radicals collapse into tight clusters. The comprehensive 子-network analysis (123 phrases) demonstrates systematic semantic expansion from fundamental element character. These findings provide computational evidence supporting traditional linguistic theory and establish a novel framework for geometric analysis of semantic organization.

Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the feasibility of long-term simulations. We propose a novel approach that formulates MD simulation as a time-series forecasting problem, enabling advanced forecasting models to predict atomic trajectories via displacements rather than absolute positions. We incorporate a physics-informed loss and inference mechanism based on DFT-parametrised pair-wise Morse potential functions that penalize unphysical atomic proximity to enforce physical plausibility. Our method consistently surpasses standard baselines in simulation accuracy across diverse materials. The results highlight the importance of incorporating physics knowledge to enhance the reliability and precision of atomic trajectory forecasting. Remarkably, it enables stable modeling of thousands of MD steps in minutes, offering a scalable alternative to costly DFT simulations.

Large-scale models are pretrained on massive web-crawled datasets containing documents of mixed quality, making data filtering essential. A popular method is Classifier-based Quality Filtering (CQF), which trains a binary classifier to distinguish between pretraining data and a small, high-quality set. It assigns each pretraining document a quality score defined as the classifier's score and retains only the top-scoring ones. We provide an in-depth analysis of CQF. We show that while CQF improves downstream task performance, it does not necessarily enhance language modeling on the high-quality dataset. We explain this paradox by the fact that CQF implicitly filters the high-quality dataset as well. We further compare the behavior of models trained with CQF to those trained on synthetic data of increasing quality, obtained via random token permutations, and find starkly different trends. Our results challenge the view that CQF captures a meaningful notion of data quality.

Automated document classification is a trending topic in Natural Language Processing (NLP) due to the extensive growth in digital databases. However, a model that fits well for a specific classification task might perform weakly for another dataset due to differences in the context. Thus, training and evaluating several models is necessary to optimise the results. This study employs a publicly available document database on worldwide digital development interventions categorised under twelve areas. Since digital interventions are still emerging, utilising NLP in the field is relatively new. Given the exponential growth of digital interventions, this research has a vast scope for improving how digital-development-oriented organisations report their work. The paper examines the classification performance of Machine Learning (ML) algorithms, including Decision Trees, k-Nearest Neighbors, Support Vector Machine, AdaBoost, Stochastic Gradient Descent, Naive Bayes, and Logistic Regression. Accuracy, precision, recall and F1-score are utilised to evaluate the performance of these models, while oversampling is used to address the class-imbalanced nature of the dataset. Deviating from the traditional approach of fitting a single model for multiclass classification, this paper investigates the One vs Rest approach to build a combined model that optimises the performance. The study concludes that the amount of data is not the sole factor affecting the performance; features like similarity within classes and dissimilarity among classes are also crucial.

Representation learning from unlabeled data has been extensively studied in statistics, data science and signal processing with a rich literature on techniques for dimension reduction, compression, multi-dimensional scaling among others. However, current deep learning models use new principles for unsupervised representation learning that cannot be easily analyzed using classical theories. For example, visual foundation models have found tremendous success using self-supervision or denoising/masked autoencoders, which effectively learn representations from massive amounts of unlabeled data. However, it remains difficult to characterize the representations learned by these models and to explain why they perform well for diverse prediction tasks or show emergent behavior. To answer these questions, one needs to combine mathematical tools from statistics and optimization. This paper provides an overview of recent theoretical advances in representation learning from unlabeled data and mentions our contributions in this direction.

Simulation-Grounded Neural Networks (SGNNs) are predictive models trained entirely on synthetic data from mechanistic simulations. They have achieved state-of-the-art performance in domains where real-world labels are limited or unobserved, but lack a formal underpinning. We place SGNNs in a unified statistical framework. Under standard loss functions, they can be interpreted as amortized Bayesian predictors trained under a simulator-induced prior. Empirical risk minimization then yields convergence to the Bayes-optimal predictor under the synthetic distribution. We employ classical results on distribution shift to characterize how performance degrades when the simulator diverges from reality. Beyond these consequences, we develop SGNN-specific results: (i) conditions under which unobserved scientific parameters are learnable via simulation, and (ii) a back-to-simulation attribution method that provides mechanistic explanations of predictions by linking them to the simulations the model deems similar, with guarantees of posterior consistency. We provide numerical experiments to validate theoretical predictions. SGNNs recover latent parameters, remain robust under mismatch, and outperform classical tools: in a model selection task, SGNNs achieve half the error of AIC in distinguishing mechanistic dynamics. These results establish SGNNs as a principled and practical framework for scientific prediction in data-limited regimes.