Variational Autoencoders (VAEs) commonly assume a standard isotropic Gaussian prior over the latent space, an assumption that often fails to capture the true distribution of latent representations for complex datasets. This mismatch can limit reconstruction accuracy, reduce sample quality, and constrain the expressive power of the learned latent space. We propose the eXact-Prior Variational Autoencoder (X-VAE), a framework that replaces the conventional standard normal prior with a Gaussian prior derived from the latent representations of a pretrained autoencoder (AE). Specifically, the empirical mean and standard deviation of the AE latent codes are used to parameterize a data-adaptive prior that more closely reflects the underlying structure of the training data. During generation, X-VAE introduces a latent scaling factor that enables explicit control over the variance of the sampled latent vectors, providing a simple mechanism for balancing sample diversity and fidelity. This flexibility makes the proposed approach particularly well suited for applications such as industrial and engineering design, where generated solutions must satisfy strict structural or functional constraints while still permitting meaningful design exploration. We present the mathematical formulation of well-suited X-VAE, derive the corresponding KL divergence objective for the proposed prior, and evaluate the method on standard benchmark datasets. Experimental results demonstrate that X-VAE preserves reconstruction quality while producing latent representations that better align with the empirical data distribution, leading to improved controllability and more realistic generated samples.

Aqueous solubility is a key property in early-stage drug discovery, but most predictive models merge physicochemical descriptors and molecular graph information into a single representation, obscuring whether a prediction is driven by global chemistry, molecular structure, or both. We present an additive deep-learning framework that keeps these two sources of information separate throughout training: physicochemical descriptors are encoded by a multilayer perceptron (the chemical branch) and molecular graph topology by a graph neural network (the structural branch), with the two outputs combined only at the prediction stage through an additive model with an optional multiplicative interaction. This design provides a direct decomposition of chemical and structural components that can be examined separately after training. Furthermore, pretraining on the larger AqSolDB dataset and fine-tuning on the smaller BigSolDB2 dataset substantially improve accuracy and reduce run-to-run variations, indicating generalizability of the learned features from the data-rich settings. We further interpret the fitted model using best linear projections of the branch outputs, molecule-level embedding summaries across solubility classes, and atom-level GNNExplainer masks aggregated over functional groups. These analyses show that the chemical branch aligns with familiar physicochemical descriptors, while the structural branch captures graph-topological and functional-group patterns associated with solubility. Across both datasets, the framework attains competitive predictive performance while making the distinct roles of chemical and structural information more transparent.

Structural equation modelling (SEM) is widely used in survey-based business and information systems research to assess latent constructs and theory-driven structural relationships. However, SEM path significance is obtained within a particular model specification and may not show whether findings remain stable under alternative estimation frameworks. This study develops and demonstrates a staged robustness analysis framework that connects SEM, ordinary least squares (OLS) regression, and Double Machine Learning (DML). SEM is first used to refine the measurement structure and estimate the robustness-baseline SEM model, in which the full theory-specified structural path system is retained for downstream robustness analysis before final structural path evaluation. OLS regression is then applied to SEM-derived construct scores as a transparent regression benchmark. Finally, DML-style residualisation is used to examine whether each tested focal relationship remains stable after flexible machine-learning-based adjustment for observed controls. Learner-sensitivity checks compare Random Forest, Gradient Boosting, and Support Vector Machine learners, and selected reverse-direction diagnostics are used to examine directional sensitivity. The framework is demonstrated using a FinTech Digital Customer Intimacy survey model. The findings identify which relationships are stable across SEM, OLS, and DML-style checks, and which require more cautious interpretation. A reproducible Google Colab workbook and generated result files are publicly available, providing a reusable template that researchers and students can adapt to other survey-based latent-construct studies. The paper contributes a practical robustness workflow and interpretation guide for survey-based researchers seeking to complement SEM with conventional and machine-learning-based robustness checks.

Knowing which training examples drive outputs is fundamental to auditing, correcting, and understanding language models, yet for modern LLMs this remains expensive, approximate, and largely post-hoc. Standard language models generate tokens through a dense network pathway, causing training data's influence to be distributed across parameters rather than organized along explicit, traceable components. We introduce a prototype language model architecture, Prototypes for Interpretable Sequence Modeling (PRISM), that forms each prediction via a sparse, non-negative mixture of learned prototypes, trained with clustering objectives that anchor each prototype to coherent neighborhoods of training examples. Across architectures from 130M to 1.6B parameters trained on up to 50B tokens, prototype language models either surpass or remain within 2.5 percentage points on average downstream accuracy of matched dense baselines. We show that sparse prototype structure localizes curvature in the loss landscape, yielding a more tractable Hessian and enabling training data attribution that is ~500x faster than post hoc baselines when consuming equivalent memory. Calibrating linear prototype controllers can improve downstream accuracy by roughly 3 points while tracing those corrections back to training neighborhoods, and targeted prototype suppression can remove model behaviors without finetuning or measurable loss in generation quality.

Autoencoders (AEs) have emerged as powerful tools for non-linear dimensionality reduction, often surpassing traditional linear methods such as Proper Orthogonal Decomposition (POD) in scenarios characterized by slowly decaying Kolmogorov $n$-widths. In the realm of Reduced-Order Modelling (ROM), these models are increasingly utilized to learn low-dimensional representations of solution manifolds associated with parametric Partial Differential Equations (PDEs). However, the high expressivity of AEs presents a challenge: although trained networks typically minimize reconstruction error, they often struggle to capture the essential properties necessary for building accurate and robust ROMs. Recent works by arXiv:2307.15288v2 and arXiv:2506.11641v1 have tackled this challenge in fully connected AEs by proposing representation-consistent architectures, which preserve some of the properties belonging to POD. This study builds upon that concept by extending representation consistency for convolutional layers. We introduce a novel class of symmetric Convolutional AutoEncoders (CAEs) designed to embody the primary properties of manifold parametrization mappings. When integrated into a ROM framework, this architecture demonstrates significantly improved predictive capabilities. Specifically, we compared the performance of the ROMs based on classical and symmetric CAEs on three one dimensional academic test cases, namely the Linear Advection, the Viscous Burger and the Kuramoto Sivashinsky equation. Numerical results demonstrate that our proposed symmetric approach consistently yields more accurate latent trajectories, lower reconstruction errors, and enhanced model robustness.

Accurate energy demand forecasting is essential for the reliable operation and planning of modern sustainable energy systems. Spatial-temporal graph neural networks (STGNNs) have recently achieved strong performance in point forecasting by jointly modeling temporal dynamics and relational dependencies across interconnected energy nodes. However, in real-world energy systems, accurate point forecasts alone are insufficient, as operators also require reliable uncertainty estimates to support risk-aware decision-making, grid stability, and operational planning under uncertainty. Conformal prediction provides a principled and model-agnostic framework for uncertainty quantification with statistical coverage guarantees, making it particularly attractive for safety-critical energy applications. However, existing conformal prediction approaches often fail to fully capture the complex spatial-temporal structure of energy systems. To address these limitations, we propose STOIC (Spatial-Temporal Graph Conformal Prediction with In-Context Learning), a novel framework that integrates graph-based forecasting with the zero-shot calibration capabilities of tabular foundation models. STOIC first generates point forecasts using an STGNN and subsequently reformulates spatial-temporal residuals into a tabular representation suitable for in-context learning. Leveraging a tabular foundation model, STOIC calibrates prediction intervals without task-specific retraining, effectively capturing both sequential and relational dependencies. We evaluate STOIC on five diverse benchmarks, including synthetic simulations as well as real-world electricity and district heating networks. Across all datasets, STOIC consistently outperforms existing conformal prediction baselines, delivering more reliable and robust uncertainty estimates for complex graph-structured energy time series.

Outlier detection (OD) aims to identify anomalous instances by learning the underlying structure of normal data (inliers), and is particularly challenging in fully unsupervised settings where no information about anomalies is available during training. Recent advances have leveraged the inlier-memorization (IM) effect, a phenomenon in which deep models memorize inlier patterns earlier than those of outliers, as a powerful signal for distinguishing outliers. However, despite its empirical success, the theoretical understanding of the IM effect remains limited. In this work, we present a theoretical study of the IM effect. Focusing on a simple autoencoder, we show that, under mild assumptions, the model can successfully memorize inliers while failing to memorize outliers during certain stages of early training. In particular, we characterize not only the emergence of the IM effect, but also its strength and persistence, and analyze how these properties depend on the data distribution and parameter initialization. In addition, building on these insights, we derive simple yet practical guidelines for enhancing the IM effect, including data preprocessing and parameter initialization schemes, achieving state-of-the-art performance on the ADBench datasets. Our findings provide a theoretical foundation for the IM effect and offer actionable directions for improving IM-based outlier detection methods.

Comparing two probability distributions is a basic building block of statistics and machine learning, and the right family is well understood: the Rényi divergences of order $α\in[0,\infty]$ are the unique family monotone under data processing and additive on independent products. Many problems instead compare more than two distributions at once -- multi-population fairness, multi-prior PAC-Bayes bounds, multi-hypothesis testing -- and the right multi-distribution generalization of the Rényi family has been an open question. We characterize it. Every functional of $W$-tuples of distributions that is monotone under data processing and additive on independent products is a positive integral of multi-way coincidence divergences $C_α(π_1,\dots,π_W) := -\log\int π_1^{α_1}\cdotsπ_W^{α_W}$ (with $\sum_k α_k = 1$) over a parameter space with four strata: the simplex interior; mixed-sign exponent cones (the analogue of Rényi orders $>1$); a tropical boundary at infinity carrying max-divergences; and pairwise Kullback-Leibler edges at the simplex vertices. Each stratum is necessary -- the destination of an explicit data-processing-monotone, product-additive divergence the others cannot reproduce -- and each is a clean limit of simplex-interior atoms. The same family arises from several independent routes -- the structural axioms, Kolmogorov-Nagumo means with Rényi's entropy axiomatics, classical entropy characterizations, multi-hypothesis testing error exponents, and a multi-lottery betting interpretation -- structural evidence that this is the canonical multi-distribution Rényi calculus rather than an artefact of any one axiomatic input. The two-prior case recovers the standard Rényi result; a worked $W=3$ instance, numerical verification, and a conditional extension round out the treatment.

This work presents a new bidirectional autoregressive latent diffusion approach for predicting the evolution of multiple fields (mass density, pressure, velocity, and magnetic field components) for magnetohydrodynamics. We show that this bidirectional flow can be used as a self-supervised consistency metric for uncertainty and error estimation, which enables the model to estimate test-time uncertainty and error without access to ground truth, by comparing how closely flowing forwards and backwards in time returns to the same predicted fields. We also demonstrate this methods's potential to serve as a non-invasive plasma diagnostic, and show how adaptive feedback can be used to make the model more robust based on sparse diagnostics or limited views/measurements.

In recent years, models based on the Transformer architecture have seen widespread applications and have become one of the core tools in the field of deep learning. Numerous successful techniques, such as parameter-efficient fine-tuning and efficient scaling, have been proposed surrounding their applications to further enhance performance. However, the success of these strategies has always lacked the support of rigorous mathematical theory. To study the underlying mechanisms behind Transformers and related techniques, we first propose a Transformer learning framework motivated by distribution regression, with distributions being inputs, connect a two-stage sampling process with natural language processing, and present a mathematical formulation of the attention mechanism called attention operator. We demonstrate that by the attention operator, Transformers can compress distributions into function representations without loss of information. Moreover, with the advantages of our novel attention operator, Transformers exhibit a stronger capability to learn functionals with more complex structures than convolutional neural networks and fully connected networks. Finally, we obtain a generalization bound within the distribution regression framework. Through the aforementioned theoretical results, we further discuss some successful techniques emerging with large language models (LLMs), such as prompt tuning, parameter-efficient fine-tuning, and efficient scaling. We also provide theoretical insights behind these techniques within our novel analysis framework.