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The Bayesian Geometry of Transformer Attention

arXiv.org Machine Learning

Transformers often appear to perform Bayesian reasoning in context, but verifying this rigorously has been impossible: natural data lack analytic posteriors, and large models conflate reasoning with memorization. We address this by constructing \emph{Bayesian wind tunnels} -- controlled environments where the true posterior is known in closed form and memorization is provably impossible. In these settings, small transformers reproduce Bayesian posteriors with $10^{-3}$-$10^{-4}$ bit accuracy, while capacity-matched MLPs fail by orders of magnitude, establishing a clear architectural separation. Across two tasks -- bijection elimination and Hidden Markov Model (HMM) state tracking -- we find that transformers implement Bayesian inference through a consistent geometric mechanism: residual streams serve as the belief substrate, feed-forward networks perform the posterior update, and attention provides content-addressable routing. Geometric diagnostics reveal orthogonal key bases, progressive query-key alignment, and a low-dimensional value manifold parameterized by posterior entropy. During training this manifold unfurls while attention patterns remain stable, a \emph{frame-precision dissociation} predicted by recent gradient analyses. Taken together, these results demonstrate that hierarchical attention realizes Bayesian inference by geometric design, explaining both the necessity of attention and the failure of flat architectures. Bayesian wind tunnels provide a foundation for mechanistically connecting small, verifiable systems to reasoning phenomena observed in large language models.


BayPrAnoMeta: Bayesian Proto-MAML for Few-Shot Industrial Image Anomaly Detection

arXiv.org Machine Learning

Industrial image anomaly detection is a challenging problem owing to extreme class imbalance and the scarcity of labeled defective samples, particularly in few-shot settings. We propose BayPrAnoMeta, a Bayesian generalization of Proto-MAML for few-shot industrial image anomaly detection. Unlike existing Proto-MAML approaches that rely on deterministic class prototypes and distance-based adaptation, BayPrAnoMeta replaces prototypes with task-specific probabilistic normality models and performs inner-loop adaptation via a Bayesian posterior predictive likelihood. We model normal support embeddings with a Normal-Inverse-Wishart (NIW) prior, producing a Student-$t$ predictive distribution that enables uncertainty-aware, heavy-tailed anomaly scoring and is essential for robustness in extreme few-shot settings. We further extend BayPrAnoMeta to a federated meta-learning framework with supervised contrastive regularization for heterogeneous industrial clients and prove convergence to stationary points of the resulting nonconvex objective. Experiments on the MVTec AD benchmark demonstrate consistent and significant AUROC improvements over MAML, Proto-MAML, and PatchCore-based methods in few-shot anomaly detection settings.


Deep Neural Networks as Iterated Function Systems and a Generalization Bound

arXiv.org Machine Learning

Deep neural networks (DNNs) achieve remarkable performance on a wide range of tasks, yet their mathematical analysis remains fragmented: stability and generalization are typically studied in disparate frameworks and on a case-by-case basis. Architecturally, DNNs rely on the recursive application of parametrized functions, a mechanism that can be unstable and difficult to train, making stability a primary concern. Even when training succeeds, there are few rigorous results on how well such models generalize beyond the observed data, especially in the generative setting. In this work, we leverage the theory of stochastic Iterated Function Systems (IFS) and show that two important deep architectures can be viewed as, or canonically associated with, place-dependent IFS. This connection allows us to import results from random dynamical systems to (i) establish the existence and uniqueness of invariant measures under suitable contractivity assumptions, and (ii) derive a Wasserstein generalization bound for generative modeling. The bound naturally leads to a new training objective that directly controls the collage-type approximation error between the data distribution and its image under the learned transfer operator. We illustrate the theory on a controlled 2D example and empirically evaluate the proposed objective on standard image datasets (MNIST, CelebA, CIFAR-10).


SA-PEF: Step-Ahead Partial Error Feedback for Efficient Federated Learning

arXiv.org Machine Learning

Biased gradient compression with error feedback (EF) reduces communication in federated learning (FL), but under non-IID data, the residual error can decay slowly, causing gradient mismatch and stalled progress in the early rounds. We propose step-ahead partial error feedback (SA-PEF), which integrates step-ahead (SA) correction with partial error feedback (PEF). SA-PEF recovers EF when the step-ahead coefficient α = 0 and step-ahead EF (SAEF) when α = 1. For non-convex objectives and δ-contractive compressors, we establish a second-moment bound and a residual recursion that guarantee convergence to stationar-ity under heterogeneous data and partial client participation. To balance SAEF's rapid warm-up with EF's long-term stability, we select α near its theory-predicted optimum. Experiments across diverse architectures and datasets show that SA-PEF consistently reaches target accuracy faster than EF. Modern large-scale machine learning increasingly relies on distributed computation, where both data and compute are spread across many devices. Federated learning (FL) enables model training in this setting without centralizing raw data, enhancing privacy and scalability under heterogeneous client distributions (McMahan et al., 2017; Kairouz et al., 2021). In each synchronous FL round, the server broadcasts the current global model to a subset of clients. These clients perform several steps of stochastic gradient descent (SGD) on their local data and return updates to the server, which aggregates them to form the next global iterate (Huang et al., 2022; Wang & Ji, 2022; Li et al., 2024). Although FL leverages rich distributed data, it faces two key challenges.


Matching and mixing: Matchability of graphs under Markovian error

arXiv.org Machine Learning

We consider the problem of graph matching for a sequence of graphs generated under a time-dependent Markov chain noise model. Our edgelighter error model, a variant of the classical lamplighter random walk, iteratively corrupts the graph $G_0$ with edge-dependent noise, creating a sequence of noisy graph copies $(G_t)$. Much of the graph matching literature is focused on anonymization thresholds in edge-independent noise settings, and we establish novel anonymization thresholds in this edge-dependent noise setting when matching $G_0$ and $G_t$. Moreover, we also compare this anonymization threshold with the mixing properties of the Markov chain noise model. We show that when $G_0$ is drawn from an Erdős-Rényi model, the graph matching anonymization threshold and the mixing time of the edgelighter walk are both of order $Θ(n^2\log n)$. We further demonstrate that for more structured model for $G_0$ (e.g., the Stochastic Block Model), graph matching anonymization can occur in $O(n^α\log n)$ time for some $α<2$, indicating that anonymization can occur before the Markov chain noise model globally mixes. Through extensive simulations, we verify our theoretical bounds in the settings of Erdős-Rényi random graphs and stochastic block model random graphs, and explore our findings on real-world datasets derived from a Facebook friendship network and a European research institution email communication network.


Sparse clustering via the Deterministic Information Bottleneck algorithm

arXiv.org Machine Learning

Cluster analysis relates to the task of assigning objects into groups which ideally present some desirable characteristics. When a cluster structure is confined to a subset of the feature space, traditional clustering techniques face unprecedented challenges. We present an information-theoretic framework that overcomes the problems associated with sparse data, allowing for joint feature weighting and clustering. Our proposal constitutes a competitive alternative to existing clustering algorithms for sparse data, as demonstrated through simulations on synthetic data. The effectiveness of our method is established by an application on a real-world genomics data set.


VSCOUT: A Hybrid Variational Autoencoder Approach to Outlier Detection in High-Dimensional Retrospective Monitoring

arXiv.org Machine Learning

Modern industrial and service processes generate high-dimensional, non-Gaussian, and contamination-prone data that challenge the foundational assumptions of classical Statistical Process Control (SPC). Heavy tails, multimodality, nonlinear dependencies, and sparse special-cause observations can distort baseline estimation, mask true anomalies, and prevent reliable identification of an in-control (IC) reference set. To address these challenges, we introduce VSCOUT, a distribution-free framework designed specifically for retrospective (Phase I) monitoring in high-dimensional settings. VSCOUT combines an Automatic Relevance Determination Variational Autoencoder (ARD-VAE) architecture with ensemble-based latent outlier filtering and changepoint detection. The ARD prior isolates the most informative latent dimensions, while the ensemble and changepoint filters identify pointwise and structural contamination within the determined latent space. A second-stage retraining step removes flagged observations and re-estimates the latent structure using only the retained inliers, mitigating masking and stabilizing the IC latent manifold. This two-stage refinement produces a clean and reliable IC baseline suitable for subsequent Phase II deployment. Extensive experiments across benchmark datasets demonstrate that VSCOUT achieves superior sensitivity to special-cause structure while maintaining controlled false alarms, outperforming classical SPC procedures, robust estimators, and modern machine-learning baselines. Its scalability, distributional flexibility, and resilience to complex contamination patterns position VSCOUT as a practical and effective method for retrospective modeling and anomaly detection in AI-enabled environments.


Regime-Adaptive Bayesian Optimization via Dirichlet Process Mixtures of Gaussian Processes

arXiv.org Machine Learning

Standard Bayesian Optimization (BO) assumes uniform smoothness across the search space an assumption violated in multi-regime problems such as molecular conformation search through distinct energy basins or drug discovery across heterogeneous molecular scaffolds. A single GP either oversmooths sharp transitions or hallucinates noise in smooth regions, yielding miscalibrated uncertainty. We propose RAMBO, a Dirichlet Process Mixture of Gaussian Processes that automatically discovers latent regimes during optimization, each modeled by an independent GP with locally-optimized hyperparameters. We derive collapsed Gibbs sampling that analytically marginalizes latent functions for efficient inference, and introduce adaptive concentration parameter scheduling for coarse-to-fine regime discovery. Our acquisition functions decompose uncertainty into intra-regime and inter-regime components. Experiments on synthetic benchmarks and real-world applications, including molecular conformer optimization, virtual screening for drug discovery, and fusion reactor design, demonstrate consistent improvements over state-of-the-art baselines on multi-regime objectives.


Demystifying Prediction Powered Inference

arXiv.org Machine Learning

Machine learning predictions are increasingly used to supplement incomplete or costly-to-measure outcomes in fields such as biomedical research, environmental science, and social science. However, treating predictions as ground truth introduces bias while ignoring them wastes valuable information. Prediction-Powered Inference (PPI) offers a principled framework that leverages predictions from large unlabeled datasets to improve statistical efficiency while maintaining valid inference through explicit bias correction using a smaller labeled subset. Despite its potential, the growing PPI variants and the subtle distinctions between them have made it challenging for practitioners to determine when and how to apply these methods responsibly. This paper demystifies PPI by synthesizing its theoretical foundations, methodological extensions, connections to existing statistics literature, and diagnostic tools into a unified practical workflow. Using the Mosaiks housing price data, we show that PPI variants produce tighter confidence intervals than complete-case analysis, but that double-dipping, i.e. reusing training data for inference, leads to anti-conservative confidence intervals and coverages. Under missing-not-at-random mechanisms, all methods, including classical inference using only labeled data, yield biased estimates. We provide a decision flowchart linking assumption violations to appropriate PPI variants, a summary table of selective methods, and practical diagnostic strategies for evaluating core assumptions. By framing PPI as a general recipe rather than a single estimator, this work bridges methodological innovation and applied practice, helping researchers responsibly integrate predictions into valid inference.


Classifier Calibration at Scale: An Empirical Study of Model-Agnostic Post-Hoc Methods

arXiv.org Machine Learning

We study model-agnostic post-hoc calibration methods intended to improve probabilistic predictions in supervised binary classification on real i.i.d. tabular data, with particular emphasis on conformal and Venn-based approaches that provide distribution-free validity guarantees under exchangeability. We benchmark 21 widely used classifiers, including linear models, SVMs, tree ensembles (CatBoost, XGBoost, LightGBM), and modern tabular neural and foundation models, on binary tasks from the TabArena-v0.1 suite using randomized, stratified five-fold cross-validation with a held-out test fold. Five calibrators; Isotonic regression, Platt scaling, Beta calibration, Venn-Abers predictors, and Pearsonify are trained on a separate calibration split and applied to test predictions. Calibration is evaluated using proper scoring rules (log-loss and Brier score) and diagnostic measures (Spiegelhalter's Z, ECE, and ECI), alongside discrimination (AUC-ROC) and standard classification metrics. Across tasks and architectures, Venn-Abers predictors achieve the largest average reductions in log-loss, followed closely by Beta calibration, while Platt scaling exhibits weaker and less consistent effects. Beta calibration improves log-loss most frequently across tasks, whereas Venn-Abers displays fewer instances of extreme degradation and slightly more instances of extreme improvement. Importantly, we find that commonly used calibration procedures, most notably Platt scaling and isotonic regression, can systematically degrade proper scoring performance for strong modern tabular models. Overall classification performance is often preserved, but calibration effects vary substantially across datasets and architectures, and no method dominates uniformly. In expectation, all methods except Pearsonify slightly increase accuracy, but the effect is marginal, with the largest expected gain about 0.008%.