Transformers underpin modern large language models (LLMs) and are commonly assumed to be behaviorally unstructured at random initialization, with all meaningful preferences emerging only through large-scale training. We challenge this assumption by showing that randomly initialized transformers already exhibit strong and systematic structural biases. In particular, untrained models display extreme token preferences: across random input sequences, certain tokens are predicted with probabilities orders of magnitude larger. We provide a mechanistic explanation for this phenomenon by dissecting the transformer architecture at initialization. We show that extreme token preference arises from a contraction of token representations along a random seed-dependent direction. This contraction is driven by two interacting forces: (i) asymmetric nonlinear activations in MLP sublayers induce global (inter-sequence) representation concentration, and (ii) self-attention further amplifies this effect through local (intra-sequence) aggregation. Together, these mechanisms align hidden representations along a direction determined solely by the random initialization, producing highly non-uniform next-token predictions. Beyond mechanistic insight, we demonstrate that these initialization-induced biases persist throughout training, forming a stable and intrinsic model identity. Leveraging this property, we introduce SeedPrint, a fingerprinting method that can reliably distinguish models that differ only in their random initialization, even after extensive training and under substantial distribution shift. Finally, we identify a fundamental positional discrepancy inherent to the attention mechanism's intra-sequence contraction that is causally linked to the attention-sink phenomenon. This discovery provides a principled explanation for the emergence of sinks and offers a pathway for their control.

We present a principled framework for confidence estimation in computed tomography (CT) reconstruction. Based on the sequential likelihood mixing framework (Kirschner et al., 2025), we establish confidence regions with theoretical coverage guarantees for deep-learning-based CT reconstructions. We consider a realistic forward model following the Beer-Lambert law, i.e., a log-linear forward model with Poisson noise, closely reflecting clinical and scientific imaging conditions. The framework is general and applies to both classical algorithms and deep learning reconstruction methods, including U-Nets, U-Net ensembles, and generative Diffusion models. Empirically, we demonstrate that deep reconstruction methods yield substantially tighter confidence regions than classical reconstructions, without sacrificing theoretical coverage guarantees. Our approach allows the detection of hallucinations in reconstructed images and provides interpretable visualizations of confidence regions. This establishes deep models not only as powerful estimators, but also as reliable tools for uncertainty-aware medical imaging.

We consider the sequential experimental design problem in the predict-then-optimize paradigm. In this paradigm, the outputs of the prediction model are used as coefficient vectors in a downstream linear optimization problem. Traditional sequential experimental design aims to control the input variables (features) so that the improvement in prediction accuracy from each experimental outcome (label) is maximized. However, in the predict-then-optimize setting, performance is ultimately evaluated based on the decision loss induced by the downstream optimization, rather than by prediction error. This mismatch between prediction accuracy and decision loss renders traditional decision-blind designs inefficient. To address this issue, we propose a directional-based metric to quantify predictive uncertainty. This metric does not require solving an optimization oracle and is therefore computationally tractable. We show that the resulting sequential design criterion enjoys strong consistency and convergence guarantees. Under a broad class of distributions, we demonstrate that our directional uncertainty-based design attains an earlier stopping time than decision-blind designs. This advantage is further supported by real-world experiments on an LLM job allocation problem.

Normative modeling estimates reference distributions of biological measures conditional on covariates, enabling centiles and clinically interpretable deviation scores to be derived. Most neuroimaging pipelines fit one model per imaging-derived phenotype (IDP), which scales well but discards multivariate dependence that may encode coordinated patterns. We propose denoising diffusion probabilistic models (DDPMs) as a unified conditional density estimator for tabular IDPs, from which univariate centiles and deviation scores are derived by sampling. We utilise two denoiser backbones: (i) a feature-wise linear modulation (FiLM) conditioned multilayer perceptron (MLP) and (ii) a tabular transformer with feature self-attention and intersample attention (SAINT), conditioning covariates through learned embeddings. We evaluate on a synthetic benchmark with heteroscedastic and multimodal age effects and on UK Biobank FreeSurfer phenotypes, scaling from dimension of 2 to 200. Our evaluation suite includes centile calibration (absolute centile error, empirical coverage, and the probability integral transform), distributional fidelity (Kolmogorov-Smirnov tests), multivariate dependence diagnostics, and nearest-neighbour memorisation analysis. For low dimensions, diffusion models deliver well-calibrated per-IDP outputs comparable to traditional baselines while jointly modeling realistic dependence structure. At higher dimensions, the transformer backbone remains substantially better calibrated than the MLP and better preserves higher-order dependence, enabling scalable joint normative models that remain compatible with standard per-IDP pipelines. These results support diffusion-based normative modeling as a practical route to calibrated multivariate deviation profiles in neuroimaging.

We study privacy amplification by synthetic data release, a phenomenon in which differential privacy guarantees are improved by releasing only synthetic data rather than the private generative model itself. Recent work by Pierquin et al. (2025) established the first formal amplification guarantees for a linear generator, but they apply only in asymptotic regimes where the model dimension far exceeds the number of released synthetic records, limiting their practical relevance. In this work, we show a surprising result: under a bounded-parameter assumption, privacy amplification persists even when releasing an unbounded number of synthetic records, thereby improving upon the bounds of Pierquin et al. (2025). Our analysis provides structural insights that may guide the development of tighter privacy guarantees for more complex release mechanisms.

Scarcity of labeled training data remains the long pole in the tent for building performant language technology and generative AI models. Transformer models -- particularly LLMs -- are increasingly being used to mitigate the data scarcity problem via synthetic data generation. However, because the models are black boxes, the properties of the synthetic data are difficult to predict. In practice it is common for language technology engineers to 'fiddle' with the LLM temperature setting and hope that what comes out the other end improves the downstream model. Faced with this uncertainty, here we propose Data Kernel Perspective Space (DKPS) to provide the foundation for mathematical analysis yielding concrete statistical guarantees for the quality of the outputs of transformer models. We first show the mathematical derivation of DKPS and how it provides performance guarantees. Next we show how DKPS performance guarantees can elucidate performance of a downstream task, such as neural machine translation models or LLMs trained using Contrastive Preference Optimization (CPO). Limitations of the current work and future research are also discussed.

Tree-boosting is a widely used machine learning technique for tabular data. However, its out-of-sample accuracy is critically dependent on multiple hyperparameters. In this article, we empirically compare several popular methods for hyperparameter optimization for tree-boosting including random grid search, the tree-structured Parzen estimator (TPE), Gaussian-process-based Bayesian optimization (GP-BO), Hyperband, the sequential model-based algorithm configuration (SMAC) method, and deterministic full grid search using $59$ regression and classification data sets. We find that the SMAC method clearly outperforms all the other considered methods. We further observe that (i) a relatively large number of trials larger than $100$ is required for accurate tuning, (ii) using default values for hyperparameters yields very inaccurate models, (iii) all considered hyperparameters can have a material effect on the accuracy of tree-boosting, i.e., there is no small set of hyperparameters that is more important than others, and (iv) choosing the number of boosting iterations using early stopping yields more accurate results compared to including it in the search space for regression tasks.

In recent years, explaining decisions made by complex machine learning models has become essential in high-stakes domains such as energy systems, healthcare, finance, and autonomous systems. However, the reliability of these explanations, namely, whether they remain stable and consistent under realistic, non-adversarial changes, remains largely unmeasured. Widely used methods such as SHAP and Integrated Gradients (IG) are well-motivated by axiomatic notions of attribution, yet their explanations can vary substantially even under system-level conditions, including small input perturbations, correlated representations, and minor model updates. Such variability undermines explanation reliability, as reliable explanations should remain consistent across equivalent input representations and small, performance-preserving model changes. We introduce the Explanation Reliability Index (ERI), a family of metrics that quantifies explanation stability under four reliability axioms: robustness to small input perturbations, consistency under feature redundancy, smoothness across model evolution, and resilience to mild distributional shifts. For each axiom, we derive formal guarantees, including Lipschitz-type bounds and temporal stability results. We further propose ERI-T, a dedicated measure of temporal reliability for sequential models, and introduce ERI-Bench, a benchmark designed to systematically stress-test explanation reliability across synthetic and real-world datasets. Experimental results reveal widespread reliability failures in popular explanation methods, showing that explanations can be unstable under realistic deployment conditions. By exposing and quantifying these instabilities, ERI enables principled assessment of explanation reliability and supports more trustworthy explainable AI (XAI) systems.

Differentially private synthetic data enables the sharing and analysis of sensitive datasets while providing rigorous privacy guarantees for individual contributors. A central challenge is to achieve strong utility guarantees for meaningful downstream analysis. Many existing methods ensure uniform accuracy over broad query classes, such as all Lipschitz functions, but this level of generality often leads to suboptimal rates for statistics of practical interest. Since many common data analysis queries exhibit smoothness beyond what worst-case Lipschitz bounds capture, we ask whether exploiting this additional structure can yield improved utility. We study the problem of generating $(\varepsilon,δ)$-differentially private synthetic data from a dataset of size $n$ supported on the hypercube $[-1,1]^d$, with utility guarantees uniformly for all smooth queries having bounded derivatives up to order $k$. We propose a polynomial-time algorithm that achieves a minimax error rate of $n^{-\min \{1, \frac{k}{d}\}}$, up to a $\log(n)$ factor. This characterization uncovers a phase transition at $k=d$. Our results generalize the Chebyshev moment matching framework of (Musco et al., 2025; Wang et al., 2016) and strictly improve the error rates for $k$-smooth queries established in (Wang et al., 2016). Moreover, we establish the first minimax lower bound for the utility of $(\varepsilon,δ)$-differentially private synthetic data with respect to $k$-smooth queries, extending the Wasserstein lower bound for $\varepsilon$-differential privacy in (Boedihardjo et al., 2024).

Graph-structured data is ubiquitous and powerful in representing complex relationships in many online platforms. While graph neural networks (GNNs) are widely used to learn from such data, counterfactual graph learning has emerged as a promising approach to improve model interpretability. Counterfactual explanation research focuses on identifying a counterfactual graph that is similar to the original but leads to different predictions. These explanations optimize two objectives simultaneously: the sparsity of changes in the counterfactual graph and the validity of its predictions. Building on these qualitative optimization goals, this paper introduces CFRecs, a novel framework that transforms counterfactual explanations into actionable insights. CFRecs employs a two-stage architecture consisting of a graph neural network (GNN) and a graph variational auto-encoder (Graph-VAE) to strategically propose minimal yet high-impact changes in graph structure and node attributes to drive desirable outcomes in recommender systems. We apply CFRecs to Zillow's graph-structured data to deliver actionable recommendations for both home buyers and sellers with the goal of helping them navigate the competitive housing market and achieve their homeownership goals. Experimental results on Zillow's user-listing interaction data demonstrate the effectiveness of CFRecs, which also provides a fresh perspective on recommendations using counterfactual reasoning in graphs.