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 Uncertainty


Adaptive finite element type decomposition of Gaussian processes

arXiv.org Machine Learning

In this paper, we investigate a class of approximate Gaussian processes (GP) obtained by taking a linear combination of compactly supported basis functions with the basis coefficients endowed with a dependent Gaussian prior distribution. This general class includes a popular approach that uses a finite element approximation of the stochastic partial differential equation (SPDE) associated with Matรฉrn GP. We explored another scalable alternative popularly used in the computer emulation literature where the basis coefficients at a lattice are drawn from a Gaussian process with an inverse-Gamma bandwidth. For both approaches, we study concentration rates of the posterior distribution. We demonstrated that the SPDE associated approach with a fixed smoothness parameter leads to a suboptimal rate despite how the number of basis functions and bandwidth are chosen when the underlying true function is sufficiently smooth. On the flip side, we showed that the later approach is rate-optimal adaptively over all smoothness levels of the underlying true function if an appropriate prior is placed on the number of basis functions. Efficient computational strategies are developed and numerics are provided to illustrate the theoretical results.


Predictive posterior sampling from non-stationnary Gaussian process priors via Diffusion models with application to climate data

arXiv.org Machine Learning

Bayesian models based on Gaussian processes (GPs) offer a flexible framework to predict spatially distributed variables with uncertainty. But the use of non-stationary priors, often necessary for capturing complex spatial patterns, makes sampling from the predictive posterior distribution (PPD) computationally intractable. In this paper, we propose a two-step approach based on diffusion generative models (DGMs) to mimic PPDs associated with non-stationary GP priors: we replace the GP prior by a DGM surrogate, and leverage recent advances on training-free guidance algorithms for DGMs to sample from the desired posterior distribution. We apply our approach to a rich non-stationary GP prior from which exact posterior sampling is untractable and validate that the issuing distributions are close to their GP counterpart using several statistical metrics. We also demonstrate how one can fine-tune the trained DGMs to target specific parts of the GP prior. Finally we apply the proposed approach to solve inverse problems arising in environmental sciences, thus yielding state-of-the-art predictions.


Simplifying Bayesian Optimization Via In-Context Direct Optimum Sampling

arXiv.org Machine Learning

The optimization of expensive black-box functions is ubiquitous in science and engineering. A common solution to this problem is Bayesian optimization (BO), which is generally comprised of two components: (i) a surrogate model and (ii) an acquisition function, which generally require expensive re-training and optimization steps at each iteration, respectively. Although recent work enabled in-context surrogate models that do not require re-training, virtually all existing BO methods still require acquisition function maximization to select the next observation, which introduces many knobs to tune, such as Monte Carlo samplers and multi-start optimizers. In this work, we propose a completely in-context, zero-shot solution for BO that does not require surrogate fitting or acquisition function optimization. This is done by using a pre-trained deep generative model to directly sample from the posterior over the optimum point. We show that this process is equivalent to Thompson sampling and demonstrate the capabilities and cost-effectiveness of our foundation model on a suite of real-world benchmarks. We achieve an efficiency gain of more than 35x in terms of wall-clock time when compared with Gaussian process-based BO, enabling efficient parallel and distributed BO, e.g., for high-throughput optimization.


AXIOM: Learning to Play Games in Minutes with Expanding Object-Centric Models

arXiv.org Machine Learning

Current deep reinforcement learning (DRL) approaches achieve state-of-the-art performance in various domains, but struggle with data efficiency compared to human learning, which leverages core priors about objects and their interactions. Active inference offers a principled framework for integrating sensory information with prior knowledge to learn a world model and quantify the uncertainty of its own beliefs and predictions. However, active inference models are usually crafted for a single task with bespoke knowledge, so they lack the domain flexibility typical of DRL approaches. To bridge this gap, we propose a novel architecture that integrates a minimal yet expressive set of core priors about object-centric dynamics and interactions to accelerate learning in low-data regimes. The resulting approach, which we call AXIOM, combines the usual data efficiency and interpretability of Bayesian approaches with the across-task generalization usually associated with DRL. AXIOM represents scenes as compositions of objects, whose dynamics are modeled as piecewise linear trajectories that capture sparse object-object interactions. The structure of the generative model is expanded online by growing and learning mixture models from single events and periodically refined through Bayesian model reduction to induce generalization. AXIOM masters various games within only 10,000 interaction steps, with both a small number of parameters compared to DRL, and without the computational expense of gradient-based optimization.


SOReL and TOReL: Two Methods for Fully Offline Reinforcement Learning

arXiv.org Artificial Intelligence

Sample efficiency remains a major obstacle for real world adoption of reinforcement learning (RL): success has been limited to settings where simulators provide access to essentially unlimited environment interactions, which in reality are typically costly or dangerous to obtain. Offline RL in principle offers a solution by exploiting offline data to learn a near-optimal policy before deployment. In practice, however, current offline RL methods rely on extensive online interactions for hyperparameter tuning, and have no reliable bound on their initial online performance. To address these two issues, we introduce two algorithms. Firstly, SOReL: an algorithm for safe offline reinforcement learning. Using only offline data, our Bayesian approach infers a posterior over environment dynamics to obtain a reliable estimate of the online performance via the posterior predictive uncertainty. Crucially, all hyperparameters are also tuned fully offline. Secondly, we introduce TOReL: a tuning for offline reinforcement learning algorithm that extends our information rate based offline hyperparameter tuning methods to general offline RL approaches. Our empirical evaluation confirms SOReL's ability to accurately estimate regret in the Bayesian setting whilst TOReL's offline hyperparameter tuning achieves competitive performance with the best online hyperparameter tuning methods using only offline data. Thus, SOReL and TOReL make a significant step towards safe and reliable offline RL, unlocking the potential for RL in the real world. Our implementations are publicly available: https://github.com/CWibault/sorel\_torel.


A Theoretical Framework for OOD Robustness in Transformers using Gevrey Classes

arXiv.org Artificial Intelligence

We study the robustness of Transformer language models under semantic out-of-distribution (OOD) shifts, where training and test data lie in disjoint latent spaces. Using Wasserstein-1 distance and Gevrey-class smoothness, we derive sub-exponential upper bounds on prediction error. Our theoretical framework explains how smoothness governs generalization under distributional drift. We validate these findings through controlled experiments on arithmetic and Chain-of-Thought tasks with latent permutations and scalings. Results show empirical degradation aligns with our bounds, highlighting the geometric and functional principles underlying OOD generalization in Transformers.


Learning geometry and topology via multi-chart flows

arXiv.org Artificial Intelligence

Real world data often lie on low-dimensional Riemannian manifolds embedded in high-dimensional spaces. This motivates learning degenerate normalizing flows that map between the ambient space and a low-dimensional latent space. However, if the manifold has a non-trivial topology, it can never be correctly learned using a single flow. Instead multiple flows must be `glued together'. In this paper, we first propose the general training scheme for learning such a collection of flows, and secondly we develop the first numerical algorithms for computing geodesics on such manifolds. Empirically, we demonstrate that this leads to highly significant improvements in topology estimation.


BIMA: Bijective Maximum Likelihood Learning Approach to Hallucination Prediction and Mitigation in Large Vision-Language Models

arXiv.org Artificial Intelligence

Large vision-language models have become widely adopted to advance in various domains. However, developing a trustworthy system with minimal interpretable characteristics of large-scale models presents a significant challenge. One of the most prevalent terms associated with the fallacy functions caused by these systems is hallucination, where the language model generates a response that does not correspond to the visual content. To mitigate this problem, several approaches have been developed, and one prominent direction is to ameliorate the decoding process. In this paper, we propose a new Bijective Maximum Likelihood Learning (BIMA) approach to hallucination mitigation using normalizing flow theories. The proposed BIMA method can efficiently mitigate the hallucination problem in prevailing vision-language models, resulting in significant improvements. Notably, BIMA achieves the average F1 score of 85.06% on POPE benchmark and remarkably reduce CHAIRS and CHAIRI by 7.6% and 2.6%, respectively. To the best of our knowledge, this is one of the first studies that contemplates the bijection means to reduce hallucination induced by large vision-language models.


Three Kinds of Negation in Knowledge and Their Mathematical Foundations

arXiv.org Artificial Intelligence

In the field of artificial intelligence, understanding, distinguishing, expressing, and computing the negation in knowledge is a fundamental issue in knowledge processing and research. In this paper, we examine and analyze the understanding and characteristics of negation in various fields such as philosophy, logic, and linguistics etc. Based on the distinction between the concepts of contradiction and opposition, we propose that there are three different types of negation in knowledge from a conceptual perspective: contradictory negation, opposite negation, and intermediary negation. To establish a mathematical foundation that fully reflects the intrinsic connections, properties, and laws of these different forms of negation, we introduce SCOI: sets with contradictory negation, opposite negation and intermediary negation, and LCOI: logic with contradictory negation, opposite negation and intermediary negation, and we proved the main operational properties of SCOI as well as the formal inference relations in LCOI.


Intuitionistic Fuzzy Sets for Large Language Model Data Annotation: A Novel Approach to Side-by-Side Preference Labeling

arXiv.org Artificial Intelligence

The quality of human preference data is crucial for training and evaluating large language models (LLMs), particularly in reinforcement learning from human feedback (RLHF) and direct preference optimization (DPO) scenarios. Traditional side-by-side (SBS) annotation approaches often struggle with inherent uncertainty, annotator disagreement, and the complexity of preference judgments. This paper introduces a novel framework based on intuitionistic fuzzy sets (IFS) for modeling and aggregating human preferences in LLM data annotation tasks. Our approach captures not only the degree of preference but also the uncertainty and hesitation inherent in human judgment through membership, non-membership, and hesitation degrees. We propose an IFS-based annotation protocol that enables more nuanced preference modeling, develops aggregation methods for handling annotator disagreement, and introduces quality metrics for preference data assessment. Experimental validation on multiple datasets demonstrates that our IFS-based approach significantly improves annotation consistency, reduces annotator fatigue, and produces higher-quality preference data compared to traditional binary and Likert-scale methods. The resulting preference datasets lead to improved model performance in downstream tasks, with 12.3\% improvement in win-rate against baseline models and 15.7\% reduction in annotation time. Our framework provides a principled approach to handling uncertainty in human preference annotation and offers practical benefits for large-scale LLM training.