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 Uncertainty


Thermodynamic Characterizations of Singular Bayesian Models: Specific Heat, Susceptibility, and Entropy Flow in Posterior Geometry

arXiv.org Machine Learning

Singular learning theory (SLT) \citep{watanabe2009algebraic,watanabe2018mathematical} provides a rigorous asymptotic framework for Bayesian models with non-identifiable parameterizations, yet the statistical meaning of its second-order invariant, the \emph{singular fluctuation}, has remained unclear. In this work, we show that singular fluctuation admits a precise and natural interpretation as a \emph{specific heat}: the second derivative of the Bayesian free energy with respect to temperature. Equivalently, it measures the posterior variance of the log-likelihood observable under the tempered Gibbs posterior. We further introduce a collection of related thermodynamic quantities, including entropy flow, prior susceptibility, and cross-susceptibility, that together provide a detailed geometric diagnosis of singular posterior structure. Through extensive numerical experiments spanning discrete symmetries, boundary singularities, continuous gauge freedoms, and piecewise (ReLU) models, we demonstrate that these thermodynamic signatures cleanly distinguish singularity types, exhibit stable finite-sample behavior, and reveal phase-transition--like phenomena as temperature varies. We also show empirically that the widely used WAIC estimator \citep{watanabe2010asymptotic, watanabe2013widely} is exactly twice the thermodynamic specific heat at unit temperature, clarifying its robustness in singular models.Our results establish a concrete bridge between singular learning theory and statistical mechanics, providing both theoretical insight and practical diagnostics for modern Bayesian models.






Distributed Estimation, Information Loss and Exponential Families

Neural Information Processing Systems

Distributed learning of probabilistic models from multiple data repositories with minimum communication is increasingly important. We study a simple communication-efficient learning framework that first calculates the local maximum likelihood estimates (MLE) based on the data subsets, and then combines the local MLEs to achieve the best possible approximation to the global MLE, based on the whole dataset jointly. We study the statistical properties of this framework, showing that the loss of efficiency compared to the global setting relates to how much the underlying distribution families deviate from full exponential families, drawing connection to the theory of information loss by Fisher, Rao and Efron. We show that the full-exponential-family-ness represents the lower bound of the error rate of arbitrary combinations of local MLEs, and is achieved by a KL-divergence-based combination method but not by a more common linear combination method. We also study the empirical properties of the KL and linear combination methods, showing that the KL method significantly outperforms linear combination in practical settings with issues such as model misspecification, non-convexity, and heterogeneous data partitions.


Gaussian Process Volatility Model

Neural Information Processing Systems

The prediction of time-changing variances is an important task in the modeling of financial data. Standard econometric models are often limited as they assume rigid functional relationships for the evolution of the variance. Moreover, functional parameters are usually learned by maximum likelihood, which can lead to overfitting. To address these problems we introduce GP-Vol, a novel non-parametric model for time-changing variances based on Gaussian Processes. This new model can capture highly flexible functional relationships for the variances. Furthermore, we introduce a new online algorithm for fast inference in GP-Vol. This method is much faster than current offline inference procedures and it avoids overfitting problems by following a fully Bayesian approach. Experiments with financial data show that GP-Vol performs significantly better than current standard alternatives.


Learning Descriptive Image Captioning via Semipermeable Maximum Likelihood Estimation

Neural Information Processing Systems

Image captioning aims to describe visual content in natural language. As'a picture is worth a thousand words', there could be various correct descriptions for an image. However, with maximum likelihood estimation as the training objective, the captioning model is penalized whenever its prediction mismatches with the label. For instance, when the model predicts a word expressing richer semantics than the label, it will be penalized and optimized to prefer more concise expressions, referred to as . In contrast, predictions that are more concise than labels lead to . Such conflicting optimization directions could eventually result in the model generating general descriptions. In this work, we introduce Semipermeable MaxImum Likelihood Estimation (SMILE), which allows richness optimization while blocking conciseness optimization, thus encouraging the model to generate longer captions with more details. Extensive experiments on two mainstream image captioning datasets MSCOCO and Flickr30K demonstrate that SMILE significantly enhances the descriptiveness of generated captions. We further provide in-depth investigations to facilitate a better understanding of how SMILE works.


How to Turn Your Knowledge Graph Embeddings into Generative Models

Neural Information Processing Systems

Some of the most successful knowledge graph embedding (KGE) models for link prediction - CP, RESCAL, TuckER, ComplEx - can be interpreted as energy-based models. Under this perspective they are not amenable for exact maximum-likelihood estimation (MLE), sampling and struggle to integrate logical constraints. This work re-interprets the score functions of these KGEs as circuits - constrained computational graphs allowing efficient marginalisation. Then, we design two recipes to obtain efficient generative circuit models by either restricting their activations to be non-negative or squaring their outputs. Our interpretation comes with little or no loss of performance for link prediction, while the circuits framework unlocks exact learning by MLE, efficient sampling of new triples, and guarantee that logical constraints are satisfied by design.


Is RLHF More Difficult than Standard RL? A Theoretical Perspective

Neural Information Processing Systems

Reinforcement learning from Human Feedback (RLHF) learns from preference signals, while standard Reinforcement Learning (RL) directly learns from reward signals. Preferences arguably contain less information than rewards, which makes preference-based RL seemingly more difficult. This paper theoretically proves that, for a wide range of preference models, we can solve preference-based RL directly using existing algorithms and techniques for reward-based RL, with small or no extra costs. Specifically, (1) for preferences that are drawn from reward-based probabilistic models, we reduce the problem to robust reward-based RL that can tolerate small errors in rewards; (2) for general arbitrary preferences where the objective is to find the von Neumann winner, we reduce the problem to multiagent reward-based RL which finds Nash equilibria for factored Markov games under a restricted set of policies. The latter case can be further reduce to adversarial MDP when preferences only depend on the final state. We instantiate all reward-based RL subroutines by concrete provable algorithms, and apply our theory to a large class of models including tabular MDPs and MDPs with generic function approximation. We further provide guarantees when K-wise comparisons are available.