Reliable uncertainty quantification is essential for the use of machine learning in physics, where scientific discoveries depend on validated probabilistic statements. We provide a structured overview of uncertainty quantification in ML for physics, introducing a unified taxonomy of uncertainty and clarifying the interpretation of predictive and inference uncertainties across frequentist and Bayesian frameworks. We discuss principled validation tools, including coverage, calibration, bias tests, and proper scoring rules, and illustrate them with simple regression and classification examples.

Probabilistic linear solvers (PLSs) return probability distributions that quantify uncertainty due to limited computation in the solution of linear systems. The literature has traditionally distinguished between Bayesian PLSs, which condition a prior on information obtained from projections of the linear system, and probabilistic iterative methods (PIMs), which lift classical iterative solvers to probability space. In this work we show this dichotomy to be false: Bayesian PLSs are a special case of non-stationary affine PIMs. In addition, we prove that any realistic affine PIM is calibrated. These results motivate a focus on (non-stationary) affine PIMs, but their practical adoption has been limited by the significant manual effort required to implement them. To address this, we introduce affine tracing, an algorithmic framework that automatically constructs a PIM from a standard implementation of an affine iterative method by passing symbolic tracers through the computation to build an affine computational graph. We show how this graph can be transformed to compute posterior covariances, and how equality saturation can be used to perform algebraic simplifications required for computation under specific prior choices. We demonstrate the framework by automatically generating a probabilistic multigrid solver and evaluate its performance in the context of Gaussian process approximation.

Rank-data and action-trace datasets are typically recorded as linear sequences, although the constraints governing valid outcomes are often only partially ordered. These constraints may be temporal or process-based [24, 23, 16], causal [5], or dominance-based [28], and are usually not observed directly. Inferring them is important because they encode interpretable structure and support feasibility evaluation on new sequences. In these settings, however, the underlying relation is often incomplete: the latent structure is a partial order, or poset, in which pairs of items that can occur in either order have no precedence relation. Consequently, an observed order need not imply a true prerequisite relation; it may reflect scheduling, logging, or a single valid linearization of the latent partial order. Treating all observed precedences as real can therefore produce overly sequential and unrealistic structures, especially in workflow or LLM-agent settings where unnecessary ordering induces extra execution steps and compute.

When applying Bayesian optimization (BO) to scientific workflow, a major yet often overlooked source of uncertainty is the task itself -- namely, what to optimize and how to evaluate it -- which can evolve as evidence accumulates. We introduce Generate-Select-Refine (GSR), a open-ended BO framework that alternates between task generation and task optimization. Starting from a user-provided seed task, GSR generates new tasks in a coarse-to-fine manner while a task-acquisition function schedules optimization. Asymptotically, it concentrates evaluations on the best task, incurring only logarithmic regret overhead relative to single-task BO. We apply GSR to new product development, chemical synthesis scaling, algorithm analysis, and patent repurposing, where it outperforms existing LLM-based optimizers.

Vision-Language Latent Diffusion Models (LDMs) (Rombach et al., 2022) provide powerful generative priors for inverse problems. However, existing LDM-based inverse solvers typically require a large number of neural function evaluations (NFEs) and backpropagation through large pretrained components, leading to substantial computational costs and, in some cases, degraded reconstruction quality. We propose a unified Euclidean-Wasserstein-2 gradient-flow framework that jointly performs posterior sampling and prompt optimization in the latent space through a single flow that aligns the prior and posterior with the observed data. Combined with few-step latent text-to-image models, this formulation enables low-NFE inference without backpropagation through autoencoders. Experiments across several canonical imaging inverse problems show that our method achieves state-of-the-art performance with significantly reduced computational cost.

We study methods for simultaneous analysis of many noisy and biased estimates, each paired with an even noisier estimate of its own bias. The analyst's goal is to construct short calibrated intervals for each parameter. The standard debiasing approach, which subtracts the bias estimate from each biased estimate, inflates variance and yields long intervals. In this paper, we propose an empirical Bayes rebiasing strategy that starts from the fully debiased estimates and learns from data how much bias to reintroduce by estimating the unknown bias distribution. We provide convergence rates for the coverage of our intervals when the bias distribution is estimated using nonparametric maximum likelihood. Furthermore, we demonstrate substantial precision gains in prediction-powered inference, including pairwise LLM win-rate evaluations, as well as for inference of direct genetic effects in family-based GWAS.

We develop a Bayesian tree ensemble model to estimate heterogeneous treatment effects in censored survival data with high-dimensional covariates. Instead of imposing sparsity through the tree structure, we place a horseshoe prior directly on the step heights to achieve adaptive global-local shrinkage. This strategy allows flexible regularisation and reduces noise. We develop a reversible jump Gibbs sampler to accommodate the non-conjugate horseshoe prior within the tree ensemble framework. We show through extensive simulations that the method accurately estimates treatment effects in high-dimensional covariate spaces, at various sparsity levels, and under non-linear treatment effect functions. We further illustrate the practical utility of the proposed approach by a re-analysis of pancreatic ductal adenocarcinoma (PDAC) survival data from The Cancer Genome Atlas.

LLMs excel at predictive tasks and complex reasoning tasks, but many high-value deployments rely on decisions under uncertainty, for example, which tool to call, which expert to consult, or how many resources to invest. While the usefulness and feasibility of Bayesian approaches remain unclear for LLM inference, this position paper argues that the control layer of an agentic AI system (that orchestrates LLMs and tools) is a clear case where Bayesian principles should shine. Bayesian decision theory provides a framework for agentic systems that can help to maintain beliefs over task-relevant latent quantities, to update these beliefs from observed agentic and human-AI interactions, and to choose actions. Making LLMs themselves explicitly Bayesian belief-updating engines remains computationally intensive and conceptually nontrivial as a general modeling target. In contrast, this paper argues that coherent decision-making requires Bayesian principles at the orchestration level of the agentic system, not necessarily the LLM agent parameters. This paper articulates practical properties for Bayesian control that fit modern agentic AI systems and human-AI collaboration, and provides concrete examples and design patterns to illustrate how calibrated beliefs and utility-aware policies can improve agentic AI orchestration.

Accurate trend forecasting in healthcare time series is essential for planning and resource allocation. This paper proposes a Bayesian framework for predicting oncology demand trends, modeling weekly appointments as a Poisson process with a Gamma prior to the demand rate. To enhance adaptability and capture persistent directional patterns, we incorporate a residual-based boosting mechanism grounded in a Gamma-Log-Normal conjugate structure. This boosting approach allows the model to track both short- and long-term trend shifts while maintaining the analytical tractability of conjugate Bayesian updating. The methodology was evaluated on real oncology service data from Cariri, Ceara, Brazil, and compared against established baselines, including linear regression, ARIMA, naive forecasting, LSTM neural networks, and XGBoost. Results showed that the proposed model outperforms competing methods in trend detection accuracy, with gains in terms of percentage of correct direction of 38.25% in relation to the second best approach in some cases.

Commercial Microwave Links (CMLs) offer dense spatial coverage for rainfall sensing but produce path-integrated measurements that make accurate ground-level reconstruction challenging. Existing methods typically oversimplify CMLs as point sensors and neglect line integration relating rainfall to signal attenuation, resulting in degraded performance under heterogeneous precipitation. In this work, we view rain field reconstruction as a Bayesian inverse problem with Diffusion Models (DMs) as high-fidelity spatial priors. We show that diffusion models better preserve key rainfall statistics compared to censored Gaussian processes. Framing rainfall estimation as a Bayesian inverse problem with a DM prior enables training-free posterior sampling using a broad family of methods, including Plug-and-Play, Sequential Monte Carlo, and Replica Exchange methods. Experiments on synthetic and real-world datasets demonstrate consistent improvements over established CML-based reconstruction baselines.