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Beyond Expected Information Gain: Stable Bayesian Optimal Experimental Design with Integral Probability Metrics and Plug-and-Play Extensions

Wu, Di, Liang, Ling, Yang, Haizhao

arXiv.org Machine Learning

Bayesian Optimal Experimental Design (BOED) provides a rigorous framework for decision-making tasks in which data acquisition is often the critical bottleneck, especially in resource-constrained settings. Traditionally, BOED typically selects designs by maximizing expected information gain (EIG), commonly defined through the Kullback-Leibler (KL) divergence. However, classical evaluation of EIG often involves challenging nested expectations, and even advanced variational methods leave the underlying log-density-ratio objective unchanged. As a result, support mismatch, tail underestimation, and rare-event sensitivity remain intrinsic concerns for KL-based BOED. To address these fundamental bottlenecks, we introduce an IPM-based BOED framework that replaces density-based divergences with integral probability metrics (IPMs), including the Wasserstein distance, Maximum Mean Discrepancy, and Energy Distance, resulting in a highly flexible plug-and-play BOED framework. We establish theoretical guarantees showing that IPM-based utilities provide stronger geometry-aware stability under surrogate-model error and prior misspecification than classical EIG-based utilities. We also validate the proposed framework empirically, demonstrating that IPM-based designs yield highly concentrated credible sets. Furthermore, by extending the same sample-based BOED template in a plug-and-play manner to geometry-aware discrepancies beyond the IPM class, illustrated by a neural optimal transport estimator, we achieve accurate optimal designs in high-dimensional settings where conventional nested Monte Carlo estimators and advanced variational methods fail.


Bayesian experimental design: grouped geometric pooled posterior via ensemble Kalman methods

Yang, Huchen, Dong, Xinghao, Wu, Jinlong

arXiv.org Machine Learning

Bayesian experimental design (BED) for complex physical systems is often limited by the nested inference required to estimate the expected information gain (EIG) or its gradients. Each outer sample induces a different posterior, creating a large and heterogeneous set of inference targets. Existing methods have to sacrifice either accuracy or efficiency: they either perform per-outer-sample posterior inference, which yields higher fidelity but at prohibitive computational cost, or amortize the inner inference across all outer samples for computational reuse, at the risk of degraded accuracy under posterior heterogeneity. To improve accuracy and maintain cost at the amortized level, we propose a grouped geometric pooled posterior framework that partitions outer samples into groups and constructs a pooled proposal for each group. While such grouping strategy would normally require generating separate proposal samples for different groups, our tailored ensemble Kalman inversion (EKI) formulation generates these samples without extra forward-model evaluation cost. We also introduce a conservative diagnostic to assess importance-sampling quality to guide grouping. This grouping strategy improves within-group proposal-target alignment, yielding more accurate and stable estimators while keeping the cost comparable to amortized approaches. We evaluate the performance of our method on both Gaussian-linear and high-dimensional network-based model discrepancy calibration problems.


Overcoming Selection Bias in Statistical Studies With Amortized Bayesian Inference

Arruda, Jonas, Chervet, Sophie, Staudt, Paula, Wieser, Andreas, Hoelscher, Michael, Sermet-Gaudelus, Isabelle, Binder, Nadine, Opatowski, Lulla, Hasenauer, Jan

arXiv.org Machine Learning

Selection bias arises when the probability that an observation enters a dataset depends on variables related to the quantities of interest, leading to systematic distortions in estimation and uncertainty quantification. For example, in epidemiological or survey settings, individuals with certain outcomes may be more likely to be included, resulting in biased prevalence estimates with potentially substantial downstream impact. Classical corrections, such as inverse-probability weighting or explicit likelihood-based models of the selection process, rely on tractable likelihoods, which limits their applicability in complex stochastic models with latent dynamics or high-dimensional structure. Simulation-based inference enables Bayesian analysis without tractable likelihoods but typically assumes missingness at random and thus fails when selection depends on unobserved outcomes or covariates. Here, we develop a bias-aware simulation-based inference framework that explicitly incorporates selection into neural posterior estimation. By embedding the selection mechanism directly into the generative simulator, the approach enables amortized Bayesian inference without requiring tractable likelihoods. This recasting of selection bias as part of the simulation process allows us to both obtain debiased estimates and explicitly test for the presence of bias. The framework integrates diagnostics to detect discrepancies between simulated and observed data and to assess posterior calibration. The method recovers well-calibrated posterior distributions across three statistical applications with diverse selection mechanisms, including settings in which likelihood-based approaches yield biased estimates. These results recast the correction of selection bias as a simulation problem and establish simulation-based inference as a practical and testable strategy for parameter estimation under selection bias.


A Bayesian Updating Framework for Long-term Multi-Environment Trial Data in Plant Breeding

Bark, Stephan, Malik, Waqas Ahmed, Prus, Maryna, Piepho, Hans-Peter, Schmid, Volker

arXiv.org Machine Learning

In variety testing, multi-environment trials (MET) are essential for evaluating the genotypic performance of crop plants. A persistent challenge in the statistical analysis of MET data is the estimation of variance components, which are often still inaccurately estimated or shrunk to exactly zero when using residual (restricted) maximum likelihood (REML) approaches. At the same time, institutions conducting MET typically possess extensive historical data that can, in principle, be leveraged to improve variance component estimation. However, these data are rarely incorporated sufficiently. The purpose of this paper is to address this gap by proposing a Bayesian framework that systematically integrates historical information to stabilize variance component estimation and better quantify uncertainty. Our Bayesian linear mixed model (BLMM) reformulation uses priors and Markov chain Monte Carlo (MCMC) methods to maintain the variance components as positive, yielding more realistic distributional estimates. Furthermore, our model incorporates historical prior information by managing MET data in successive historical data windows. Variance component prior and posterior distributions are shown to be conjugate and belong to the inverse gamma and inverse Wishart families. While Bayesian methodology is increasingly being used for analyzing MET data, to the best of our knowledge, this study comprises one of the first serious attempts to objectively inform priors in the context of MET data. This refers to the proposed Bayesian updating approach. To demonstrate the framework, we consider an application where posterior variance component samples are plugged into an A-optimality experimental design criterion to determine the average optimal allocations of trials to agro-ecological zones in a sub-divided target population of environments (TPE).


Doubly Outlier-Robust Online Infinite Hidden Markov Model

Yiu, Horace, Sánchez-Betancourt, Leandro, Cartea, Álvaro, Duran-Martin, Gerardo

arXiv.org Machine Learning

We derive a robust update rule for the online infinite hidden Markov model (iHMM) for when the streaming data contains outliers and the model is misspecified. Leveraging recent advances in generalised Bayesian inference, we define robustness via the posterior influence function (PIF), and provide conditions under which the online iHMM has bounded PIF. Imposing robustness inevitably induces an adaptation lag for regime switching. Our method, which is called Batched Robust iHMM (BR-iHMM), balances adaptivity and robustness with two additional tunable parameters. Across limit order book data, hourly electricity demand, and a synthetic high-dimensional linear system, BR-iHMM reduces one-step-ahead forecasting error by up to 67% relative to competing online Bayesian methods. Together with theoretical guarantees of bounded PIF, our results highlight the practicality of our approach for both forecasting and interpretable online learning.


A Predictive View on Streaming Hidden Markov Models

Duran-Martin, Gerardo

arXiv.org Machine Learning

We develop a predictive-first optimisation framework for streaming hidden Markov models. Unlike classical approaches that prioritise full posterior recovery under a fully specified generative model, we assume access to regime-specific predictive models whose parameters are learned online while maintaining a fixed transition prior over regimes. Our objective is to sequentially identify latent regimes while maintaining accurate step-ahead predictive distributions. Because the number of possible regime paths grows exponentially, exact filtering is infeasible. We therefore formulate streaming inference as a constrained projection problem in predictive-distribution space: under a fixed hypothesis budget, we approximate the full posterior predictive by the forward-KL optimal mixture supported on $S$ paths. The solution is the renormalised top-$S$ posterior-weighted mixture, providing a principled derivation of beam search for HMMs. The resulting algorithm is fully recursive and deterministic, performing beam-style truncation with closed-form predictive updates and requiring neither EM nor sampling. Empirical comparisons against Online EM and Sequential Monte Carlo under matched computational budgets demonstrate competitive prequential performance.


Weighted Bayesian Conformal Prediction

Lou, Xiayin, Luo, Peng

arXiv.org Machine Learning

Conformal prediction provides distribution-free prediction intervals with finite-sample coverage guarantees, and recent work by Snell \& Griffiths reframes it as Bayesian Quadrature (BQ-CP), yielding powerful data-conditional guarantees via Dirichlet posteriors over thresholds. However, BQ-CP fundamentally requires the i.i.d. assumption -- a limitation the authors themselves identify. Meanwhile, weighted conformal prediction handles distribution shift via importance weights but remains frequentist, producing only point-estimate thresholds. We propose \textbf{Weighted Bayesian Conformal Prediction (WBCP)}, which generalizes BQ-CP to arbitrary importance-weighted settings by replacing the uniform Dirichlet $\Dir(1,\ldots,1)$ with a weighted Dirichlet $\Dir(\neff \cdot \tilde{w}_1, \ldots, \neff \cdot \tilde{w}_n)$, where $\neff$ is Kish's effective sample size. We prove four theoretical results: (1)~$\neff$ is the unique concentration parameter matching frequentist and Bayesian variances; (2)~posterior standard deviation decays as $O(1/\sqrt{\neff})$; (3)~BQ-CP's stochastic dominance guarantee extends to per-weight-profile data-conditional guarantees; (4)~the HPD threshold provides $O(1/\sqrt{\neff})$ improvement in conditional coverage. We instantiate WBCP for spatial prediction as \emph{Geographical BQ-CP}, where kernel-based spatial weights yield per-location posteriors with interpretable diagnostics. Experiments on synthetic and real-world spatial datasets demonstrate that WBCP maintains coverage guarantees while providing substantially richer uncertainty information.


Generative models for decision-making under distributional shift

Cheng, Xiuyuan, Zhu, Yunqin, Xie, Yao

arXiv.org Machine Learning

Many data-driven decision problems are formulated using a nominal distribution estimated from historical data, while performance is ultimately determined by a deployment distribution that may be shifted, context-dependent, partially observed, or stress-induced. This tutorial presents modern generative models, particularly flow- and score-based methods, as mathematical tools for constructing decision-relevant distributions. From an operations research perspective, their primary value lies not in unconstrained sample synthesis but in representing and transforming distributions through transport maps, velocity fields, score fields, and guided stochastic dynamics. We present a unified framework based on pushforward maps, continuity, Fokker-Planck equations, Wasserstein geometry, and optimization in probability space. Within this framework, generative models can be used to learn nominal uncertainty, construct stressed or least-favorable distributions for robustness, and produce conditional or posterior distributions under side information and partial observation. We also highlight representative theoretical guarantees, including forward-reverse convergence for iterative flow models, first-order minimax analysis in transport-map space, and error-transfer bounds for posterior sampling with generative priors. The tutorial provides a principled introduction to using generative models for scenario generation, robust decision-making, uncertainty quantification, and related problems under distributional shift.


PAC-Bayesian Reward-Certified Outcome Weighted Learning

Ishikawa, Yuya, Tamano, Shu

arXiv.org Machine Learning

Estimating optimal individualized treatment rules (ITRs) via outcome weighted learning (OWL) often relies on observed rewards that are noisy or optimistic proxies for the true latent utility. Ignoring this reward uncertainty leads to the selection of policies with inflated apparent performance, yet existing OWL frameworks lack the finite-sample guarantees required to systematically embed such uncertainty into the learning objective. To address this issue, we propose PAC-Bayesian Reward-Certified Outcome Weighted Learning (PROWL). Given a one-sided uncertainty certificate, PROWL constructs a conservative reward and a strictly policy-dependent lower bound on the true expected value. Theoretically, we prove an exact certified reduction that transforms robust policy learning into a unified, split-free cost-sensitive classification task. This formulation enables the derivation of a nonasymptotic PAC-Bayes lower bound for randomized ITRs, where we establish that the optimal posterior maximizing this bound is exactly characterized by a general Bayes update. To overcome the learning-rate selection problem inherent in generalized Bayesian inference, we introduce a fully automated, bounds-based calibration procedure, coupled with a Fisher-consistent certified hinge surrogate for efficient optimization. Our experiments demonstrate that PROWL achieves improvements in estimating robust, high-value treatment regimes under severe reward uncertainty compared to standard methods for ITR estimation.


Vertical Consensus Inference for High-Dimensional Random Partition

Nguyen, Khai, Ni, Yang, Mueller, Peter

arXiv.org Machine Learning

We review recently proposed Bayesian approaches for clustering high-dimensional data. After identifying the main limitations of available approaches, we introduce an alternative framework based on vertical consensus inference (VCI) to mitigate the curse of dimensionality in high-dimensional Bayesian clustering. VCI builds on the idea of consensus Monte Carlo by dividing the data into multiple shards (smaller subsets of variables), performing posterior inference on each shard, and then combining the shard-level posteriors to obtain a consensus posterior. The key distinction is that VCI splits the data vertically, producing vertical shards that retain the same number of observations but have lower dimensionality. We use an entropic regularized Wasserstein barycenter to define a consensus posterior. The shard-specific barycenter weights are constructed to favor shards that provide meaningful partitions, distinct from a trivial single cluster or all singleton clusters, favoring balanced cluster sizes and precise shard-specific posterior random partitions. We show that VCI can be interpreted as a variational approximation to the posterior under a hierarchical model with a generalized Bayes prior. For relatively low-dimensional problems, experiments suggest that VCI closely approximates inference based on clustering the entire multivariate data. For high-dimensional data and in the presence of many noninformative dimensions, VCI introduces a new framework for model-based and principled inference on random partitions. Although our focus here is on random partitions, VCI can be applied to any dimension-independent parameters and serves as a bridge to emerging areas in statistics such as consensus Monte Carlo, optimal transport, variational inference, and generalized Bayes.