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ALINE: Joint Amortization for Bayesian Inference and Active Data Acquisition

Neural Information Processing Systems

Many critical applications, from autonomous scientific discovery to personalized medicine, demand systems that can both strategically acquire the most informative data and instantaneously perform inference based upon it. While amortized methods for Bayesian inference and experimental design offer part of the solution, neither approach is optimal in the most general and challenging task, where new data needs to be collected for instant inference. To tackle this issue, we introduce the Amortized Active Learning and Inference Engine (ALINE), a unified framework for amortized Bayesian inference and active data acquisition. ALINE leverages a transformer architecture trained via reinforcement learning with a reward based on self-estimated information gain provided by its own integrated inference component. This allows it to strategically query informative data points while simultaneously refining its predictions. Moreover, ALINE can selectively direct its querying strategy towards specific subsets of model parameters or designated predictive tasks, optimizing for posterior estimation, data prediction, or a mixture thereof. Empirical results on regression-based active learning, classical Bayesian experimental design benchmarks, and a psychometric model with selectively targeted parameters demonstrate that ALINE delivers both instant and accurate inference along with efficient selection of informative points.


Uncertainty Quantification for Deep Regression using Contextualised Normalizing Flows

Neural Information Processing Systems

Quantifying uncertainty in deep regression models is important both for understanding the confidence of the model and for safe decision-making in high-risk domains. Existing approaches that yield prediction intervals overlook distributional information, neglecting the effect of multimodal or asymmetric distributions on decision-making.


Gaussian Processes for Shuffled Regression

Neural Information Processing Systems

Shuffled regression is the problem of learning regression functions from shuffled data where the correspondence between the input features and target response is unknown. This paper proposes a probabilistic model for shuffled regression called Gaussian Process Shuffled Regression (GPSR). By introducing Gaussian processes as a prior of regression functions in function space via the kernel function, GPSR can express a wide variety of functions in a nonparametric manner while quantifying the uncertainty of the prediction. By adopting the Bayesian evidence maximization framework and a theoretical analysis of the connection between the marginal likelihood/predictive distribution of GPSR and that of standard Gaussian process regression (GPR), we derive an easy-to-implement inference algorithm for GPSR that iteratively applies GPR and updates the input-output correspondence. To reduce computation costs and obtain closed-form solutions for correspondence updates, we also develop a sparse approximate variant of GPSR using its weight space formulation, which can be seen as Bayesian shuffled linear regression with random Fourier features. Experiments on benchmark datasets confirm the effectiveness of our GPSR proposal.


On the Construction and Implications of Low-Loss Valleys in LoRA-based Bayesian Inference

arXiv.org Machine Learning

While parameter-efficient fine-tuning methods like low-rank adaptation (LoRA) are standard for large language models, principled estimation of epistemic uncertainty remains challenging. Recent results in the LoRA regime suggest that discrete multi-mode approaches such as deep ensembles offer little benefit over single-mode methods. This contradicts broader observations in deep learning, where ensembling independent optima typically improves generalization, and linking these modes through continuous low-loss valleys further enhances Bayesian model averaging (BMA). Whether such structure exists in the LoRA space and whether it yields functional diversity missed by local or discrete methods has not been studied. We introduce LoRA-Curve, a segmented Bézier curve parameterization in the LoRA space, with two variants: a free configuration that jointly optimizes all control points, and an anchored configuration that connects independently fine-tuned LoRA optima. We prove pathwise continuity and Lipschitz regularity of the loss along the curve and empirically show, across reasoning and classification benchmarks with Qwen2.5 7B, that linear interpolation encounters loss barriers, while our anchored multi-segment curves connect independent optima through continuous low-loss valleys. Combined with flat-minima perturbations and a Jensen-Shannon divergence regularizer, LoRA-Curve yields measurably higher mutual information of the predictive distribution without sacrificing performance, and links continuous parameter-space traversal to functional diversity.


Evaluating the Relevance of Uncertainty Estimators for LLM Hallucination

arXiv.org Machine Learning

Large language models (LLMs) are prone to hallucinations, i.e., statements unsupported by the input or training data, hindering reliable deployment. In parallel, numerous uncertainty estimation (UE) methods have been proposed to quantify model confidence and are often implicitly treated as proxies for model failure. However, the relationship between uncertainty and hallucinations remains insufficiently characterized. We present a systematic empirical study of the association between uncertainty estimators and hallucinations in LLMs. Rather than assuming this association, we evaluate directly when and to what extent it holds. We consider a diverse set of uncertainty estimators, including information-theoretic, sampling-based, and reflexive estimators, and examine their behavior across hallucination settings. Our experiments cover both intrinsic hallucinations (violations of input faithfulness) and extrinsic hallucinations (unsupported claims relative to training data), using four complementary benchmarks, including RAGTruth and HalluLens. We find that the association is highly variable and often weak, depending on the hallucination type and the LLM under evaluation. These results challenge the use of uncertainty as a direct signal of hallucination and clarify when it provides actionable information.


Courtroom Analogy: New Perspective on Uncertainty-Aware Classification

arXiv.org Machine Learning

Single-pass uncertainty quantification (UQ) methods for classification represent uncertainty by predicting a tractable distribution over the class probability vector. While existing approaches primarily focus on enhancing the expressiveness of this distribution, they often provide limited insight into how predictive uncertainty is structured and aggregated, resulting in weak interpretability. We introduce the courtroom analogy, which conceptualizes uncertainty-aware classification as a structured debate among class-specific advocates. Each advocate forms a probabilistic opinion, and a final verdict is reached by aggregating these opinions using input-dependent plausibility weights. In this framework, each advocate's opinion is modeled as a Dirichlet distribution whose concentration parameter is decomposed into shared evidence and class-specific advocacy. This yields a structured mixture of Dirichlet distributions with semantically interpretable parameters. To instantiate this formulation, we propose Mixture of Dirichlet EXperts (MoDEX), a single-pass neural architecture that predicts the courtroom parameters, enabling efficient and expressive UQ while explicitly modeling uncertainty aggregation. We demonstrate that MoDEX enjoys strong theoretical properties and achieves state-of-the-art UQ performance across diverse benchmarks, yielding interpretable uncertainty estimates with meaningful semantics.


Probabilistic Multivariate Time Series Forecasting with Diffusion Copulas

arXiv.org Machine Learning

Accurately assessing financial risk requires capturing both individual asset volatility and the complex, asymmetric dependence structures that emerge during extreme market events. While modern diffusion-based models have advanced multivariate forecasting, they often suffer from a "normality bias" when trained end-to-end, sacrificing marginal calibration for joint coherence and consistently underestimating tail risk. To address this, we propose a Diffusion-Copula framework that explicitly decouples the learning of marginal distributions from their dependence structure. We employ deep Mixture Density Networks to capture heavy-tailed asset dynamics, followed by a Classification-Diffusion Copula to model the joint dependence. Applied to cryptocurrency markets, our approach demonstrates superior performance over state-of-the-art baselines in forecasting systemic extremes of both marginal and joint events. Crucially, we demonstrate that while baseline models classify simultaneous market crashes as statistically impossible "Black Swans" (high surprise), our framework identifies them as "Expected Crashes" (low surprise), successfully preserving the correlation structure necessary for robust risk management during contagion events.


A Cubing Strategy for Identifying Stable Hyperparameter Regions for Uncertainty Quantification in Spatial Deep Learning

arXiv.org Machine Learning

Spatially referenced datasets have become increasingly prevalent across many fields, largely driven by advances in data collection methods such as satellite remote sensing. In many applications, predictions at unobserved locations are accompanied by reliable uncertainty estimates. While deep learning methods provide both scalable and accurate models for spatial predictions, there remains no clear consensus for addressing uncertainty quantification in spatial deep learning. Monte Carlo (MC) dropout has become a popular approach for uncertainty quantification, yet existing implementations typically focus on tuning the dropout rate while fixing other influential hyperparameters, such as weight decay and the predictive standard deviation multiplier, often through ad-hoc or manual tuning. We propose a cubing-based diagnostic framework that recursively partitions the hyperparameter space to identify stable regions where MC dropout yields well-calibrated predictive intervals. The approach evaluates hyperparameter regions using scoring rules relative to a statistical baseline model, which serves as a calibration anchor. Through a simulation study spanning multiple spatial dependence regimes as well as a large remotely-sensed land surface temperature dataset, we demonstrate that our approach produces competitive or superior predictive intervals compared to the baseline model. Our methodology provides practitioners with a systematic procedure for incorporating uncertainty quantification into spatial deep learning models.


Asymptotically Log-Optimal Bayes-Assisted Confidence Sequences for Bounded Means

arXiv.org Machine Learning

Confidence sequences based on test martingales provide time-uniform uncertainty quantification for the mean of bounded IID observations without parametric distributional assumptions. Their practical efficiency, however, depends strongly on the choice of martingale updates, and many existing constructions do not exploit prior information about plausible data-generating distributions or mean values. We propose a Bayes-assisted framework that uses a Bayesian working predictive model to adaptively construct confidence sequences. For each candidate mean and time point, the predictive distribution selects, among valid one-step martingale factors, the update maximising predictive expected log-growth; validity is therefore preserved even when the prior or working model is misspecified. We prove that if the predictive distribution is Wasserstein-consistent, the resulting procedure is asymptotically log-optimal, matching the per-sample log-growth of an oracle procedure with access to the true distribution. We instantiate the framework using robust predictives based on Dirichlet-process mixtures and Bayesian exponentially tilted empirical likelihood. Experiments on synthetic data, sequential best-arm identification for LLM evaluation, and prediction-powered inference show that informative priors can substantially reduce confidence-sequence width and sampling effort while retaining anytime-valid coverage.


Optimality of Sub-network Laplace Approximations: New Results and Methods

arXiv.org Machine Learning

Although the Laplace approximation offers a simple route to uncertainty quantification in deep neural networks, its reliance on inverting large Hessian matrices has motivated a range of computationally feasible low-dimensional or sparse approximations. A prominent class of such methods - sub-network Laplace approximations, constructs surrogates by restricting attention to a small subset of parameters. Existing approaches in this family typically rely on diagonal, layer-wise, or other architectural heuristics for subset selection, which ignore cross-parameter interactions and lack formal optimality guarantees. In this paper, we provide a rigorous theoretical analysis of the sub-network Laplace paradigm. We prove that all sub-network Laplace methods systematically underestimate the predictive variance of the full Laplace posterior, and that this bias decreases monotonically as the retained sub-matrix expands. Leveraging this insight, we propose two principled, analytically grounded sub-network Hessian approximations: \textit{Gradient-Laplace} selects parameters with the largest average squared gradients of the model output with respect to the parameters over a reference dataset; while \textit{Greedy-Laplace} iteratively refines this selection by accounting for off-diagonal interactions in the precision matrix. We establish theoretical guarantees characterizing their optimality properties and show that Gradient-Laplace provably outperforms existing heuristic approaches. Extensive numerical studies across diverse settings indicate that these methods perform strongly relative to existing benchmarks.