Bayesian Inference
A Judge-Aware Ranking Framework for Evaluating Large Language Models without Ground Truth
Xu, Mingyuan, Tan, Xinzi, Wu, Jiawei, Zhou, Doudou
Evaluating large language models (LLMs) on open-ended tasks without ground-truth labels is increasingly done via the LLM-as-a-judge paradigm. A critical but under-modeled issue is that judge LLMs differ substantially in reliability; treating all judges equally can yield biased leaderboards and misleading uncertainty estimates. More data can make evaluation more confidently wrong under misspecified aggregation. We propose a judge-aware ranking framework that extends the Bradley-Terry-Luce model by introducing judge-specific discrimination parameters, jointly estimating latent model quality and judge reliability from pairwise comparisons without reference labels. We establish identifiability up to natural normalizations and prove consistency and asymptotic normality of the maximum likelihood estimator, enabling confidence intervals for score differences and rank comparisons. Across multiple public benchmarks and a newly collected dataset, our method improves agreement with human preferences, achieves higher data efficiency than unweighted baselines, and produces calibrated uncertainty quantification for LLM rankings.
Provably Reliable Classifier Guidance through Cross-entropy Error Control
Sahu, Sharan, Banerjee, Arisina, Wu, Yuchen
Classifier-guided diffusion models generate conditional samples by augmenting the reverse-time score with the gradient of a learned classifier, yet it remains unclear whether standard classifier training procedures yield effective diffusion guidance. We address this gap by showing that, under mild smoothness assumptions on the classifiers, controlling the cross-entropy error at each diffusion step also controls the error of the resulting guidance vectors: classifiers achieving conditional KL divergence $\varepsilon^2$ from the ground-truth conditional label probabilities induce guidance vectors with mean squared error $\widetilde{O}(d \varepsilon )$. Our result yields an upper bound on the sampling error under classifier guidance and bears resemblance to a reverse log-Sobolev-type inequality. Moreover, we show that the classifier smoothness assumption is essential, by constructing simple counterexamples demonstrating that, without it, control of the guidance vector can fail for almost all distributions. To our knowledge, our work establishes the first quantitative link between classifier training and guidance alignment, yielding both a theoretical foundation for classifier guidance and principled guidelines for classifier selection.
Efficient Causal Structure Learning via Modular Subgraph Integration
Sun, Haixiang, Tian, Pengchao, Zhou, Zihan, Zhang, Jielei, Li, Peiyi, Liu, Andrew L.
Learning causal structures from observational data remains a fundamental yet computationally intensive task, particularly in high-dimensional settings where existing methods face challenges such as the super-exponential growth of the search space and increasing computational demands. To address this, we introduce VISTA (Voting-based Integration of Subgraph Topologies for Acyclicity), a modular framework that decomposes the global causal structure learning problem into local subgraphs based on Markov Blankets. The global integration is achieved through a weighted voting mechanism that penalizes low-support edges via exponential decay, filters unreliable ones with an adaptive threshold, and ensures acyclicity using a Feedback Arc Set (FAS) algorithm. The framework is model-agnostic, imposing no assumptions on the inductive biases of base learners, is compatible with arbitrary data settings without requiring specific structural forms, and fully supports parallelization. We also theoretically establish finite-sample error bounds for VISTA, and prove its asymptotic consistency under mild conditions. Extensive experiments on both synthetic and real datasets consistently demonstrate the effectiveness of VISTA, yielding notable improvements in both accuracy and efficiency over a wide range of base learners.
The Bayesian Geometry of Transformer Attention
Agarwal, Naman, Dalal, Siddhartha R., Misra, Vishal
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.
Regime-Adaptive Bayesian Optimization via Dirichlet Process Mixtures of Gaussian Processes
Zhang, Yan, Liu, Xuefeng, Chen, Sipeng, Ranftl, Sascha, Liu, Chong, Li, Shibo
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.
Classifier Calibration at Scale: An Empirical Study of Model-Agnostic Post-Hoc Methods
Manokhin, Valery, Grรธnhaug, Daniel
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%.
Gradient Dynamics of Attention: How Cross-Entropy Sculpts Bayesian Manifolds
Agarwal, Naman, Dalal, Siddhartha R., Misra, Vishal
Transformers empirically perform precise probabilistic reasoning in carefully constructed ``Bayesian wind tunnels'' and in large-scale language models, yet the mechanisms by which gradient-based learning creates the required internal geometry remain opaque. We provide a complete first-order analysis of how cross-entropy training reshapes attention scores and value vectors in a transformer attention head. Our core result is an \emph{advantage-based routing law} for attention scores, \[ \frac{\partial L}{\partial s_{ij}} = ฮฑ_{ij}\bigl(b_{ij}-\mathbb{E}_{ฮฑ_i}[b]\bigr), \qquad b_{ij} := u_i^\top v_j, \] coupled with a \emph{responsibility-weighted update} for values, \[ ฮv_j = -ฮท\sum_i ฮฑ_{ij} u_i, \] where $u_i$ is the upstream gradient at position $i$ and $ฮฑ_{ij}$ are attention weights. These equations induce a positive feedback loop in which routing and content specialize together: queries route more strongly to values that are above-average for their error signal, and those values are pulled toward the queries that use them. We show that this coupled specialization behaves like a two-timescale EM procedure: attention weights implement an E-step (soft responsibilities), while values implement an M-step (responsibility-weighted prototype updates), with queries and keys adjusting the hypothesis frame. Through controlled simulations, including a sticky Markov-chain task where we compare a closed-form EM-style update to standard SGD, we demonstrate that the same gradient dynamics that minimize cross-entropy also sculpt the low-dimensional manifolds identified in our companion work as implementing Bayesian inference. This yields a unified picture in which optimization (gradient flow) gives rise to geometry (Bayesian manifolds), which in turn supports function (in-context probabilistic reasoning).
Prediction Markets as Bayesian Inverse Problems: Uncertainty Quantification, Identifiability, and Information Gain from Price-Volume Histories under Latent Types
Madrigal-Cianci, Juan Pablo, Maya, Camilo Monsalve, Breakey, Lachlan
Prediction markets are often described as mechanisms that ``aggregate information'' into prices, yet the mapping from dispersed private information to observed market histories is typically noisy, endogenous, and shaped by heterogeneous and strategic participation. This paper formulates prediction markets as Bayesian inverse problems in which the unknown event outcome \(Y\in\{0,1\}\) is inferred from an observed history of market-implied probabilities and traded volumes. We introduce a mechanism-agnostic observation model in log-odds space in which price increments conditional on volume arise from a latent mixture of trader types. The resulting likelihood class encompasses informed and uninformed trading, heavy-tailed microstructure noise, and adversarial or manipulative flow, while requiring only price and volume as observables. Within this framework we define posterior uncertainty quantification for \(Y\), provide identifiability and well-posedness criteria in terms of Kullback--Leibler separation between outcome-conditional increment laws, and derive posterior concentration statements and finite-sample error bounds under general regularity assumptions. We further study stability of posterior odds to perturbations of the observed price--volume path and define realized and expected information gain via the posterior-vs-prior KL divergence and mutual information. The inverse-problem formulation yields explicit diagnostics for regimes in which market histories are informative and stable versus regimes in which inference is ill-posed due to type-composition confounding or outcome--nuisance symmetries. Extensive experiments on synthetic data validate our theoretical predictions regarding posterior concentration rates and identifiability thresholds.
Error Analysis of Bayesian Inverse Problems with Generative Priors
Data-driven methods for the solution of inverse problems have become widely popular in recent years thanks to the rise of machine learning techniques. A popular approach concerns the training of a generative model on additional data to learn a bespoke prior for the problem at hand. In this article we present an analysis for such problems by presenting quantitative error bounds for minimum Wasserstein-2 generative models for the prior. We show that under some assumptions, the error in the posterior due to the generative prior will inherit the same rate as the prior with respect to the Wasserstein-1 distance. We further present numerical experiments that verify that aspects of our error analysis manifests in some benchmarks followed by an elliptic PDE inverse problem where a generative prior is used to model a non-stationary field.
Parametric Mean-Field empirical Bayes in high-dimensional linear regression
In this paper, we consider the problem of parametric empirical Bayes estimation of an i.i.d. prior in high-dimensional Bayesian linear regression, with random design. We obtain the asymptotic distribution of the variational Empirical Bayes (vEB) estimator, which approximately maximizes a variational lower bound of the intractable marginal likelihood. We characterize a sharp phase transition behavior for the vEB estimator -- namely that it is information theoretically optimal (in terms of limiting variance) up to $p=o(n^{2/3})$ while it suffers from a sub-optimal convergence rate in higher dimensions. In the first regime, i.e., when $p=o(n^{2/3})$, we show how the estimated prior can be calibrated to enable valid coordinate-wise and delocalized inference, both under the \emph{empirical Bayes posterior} and the oracle posterior. In the second regime, we propose a debiasing technique as a way to improve the performance of the vEB estimator beyond $p=o(n^{2/3})$. Extensive numerical experiments corroborate our theoretical findings.