Bayesian Deep Ensembles (BDEs) represent a powerful approach for uncertainty quantification in deep learning, combining the robustness of Deep Ensembles (DEs) with flexible multi-chain MCMC. While DEs are affordable in most deep learning settings, (long) sampling of Bayesian neural networks can be prohibitively costly. Yet, adding sampling after optimizing the DEs has been shown to yield significant improvements. This leaves a critical practical question: How long should the sequential sampling process continue to yield significant improvements over the initial optimized DE baseline? To tackle this question, we propose a stopping rule based on E-values. We formulate the ensemble construction as a sequential anytime-valid hypothesis test, providing a principled way to decide whether or not to reject the null hypothesis that MCMC offers no improvement over a strong baseline, to early stop the sampling. Empirically, we study this approach for diverse settings. Our results demonstrate the efficacy of our approach and reveal that only a fraction of the full-chain budget is often required.

Classical mixture models (MMs) are widely used tractable proposals for approximate inference settings such as variational inference (VI) and importance sampling (IS). Recently, mixture models with negative coefficients, called subtractive mixture models (SMMs), have been proposed as a potentially more expressive alternative. However, how to effectively use SMMs for VI and IS is still an open question as they do not provide latent variable semantics and therefore cannot use sampling schemes for classical MMs. In this work, we study how to circumvent this issue by designing several expectation estimators for IS and learning schemes for VI with SMMs, and we empirically evaluate them for distribution approximation. Finally, we discuss the additional challenges in estimation stability and learning efficiency that they carry and propose ways to overcome them. Code is available at: https://github.com/april-tools/delta-vi.

In online clustering problems, there is often a large amount of uncertainty over possible cluster assignments that cannot be resolved until more data are observed. This difficulty is compounded when clusters follow complex distributions, as is the case with text data. Sequential Monte Carlo (SMC) methods give a natural way of representing and updating this uncertainty over time, but have prohibitive memory requirements for large-scale problems. We propose a novel SMC algorithm that decomposes clustering problems into approximately independent subproblems, allowing a more compact representation of the algorithm state. Our approach is motivated by the knowledge base construction problem, and we show that our method is able to accurately and efficiently solve clustering problems in this setting and others where traditional SMC struggles.

Antibody lead optimization is inherently a multi-objective challenge in drug discovery. Achieving a balance between different drug-like properties is crucial for the development of viable candidates, and this search becomes exponentially challenging as desired properties grow. The ever-growing zoo of sophisticated in silico tools for predicting antibody properties calls for an efficient joint optimization procedure to overcome resource-intensive sequential filtering pipelines. We present BOAT, a versatile Bayesian optimization framework for multi-property antibody engineering. Our `plug-and-play' framework couples uncertainty-aware surrogate modeling with a genetic algorithm to jointly optimize various predicted antibody traits while enabling efficient exploration of sequence space. Through systematic benchmarking against genetic algorithms and newer generative learning approaches, we demonstrate competitive performance with state-of-the-art methods for multi-objective protein optimization. We identify clear regimes where surrogate-driven optimization outperforms expensive generative approaches and establish practical limits imposed by sequence dimensionality and oracle costs.

Causal representation learning (CRL) aims to identify the underlying latent variables from high-dimensional observations, even when variables are dependent with each other. We study this problem for latent variables that follow a potentially degenerate Gaussian mixture distribution and that are only observed through the transformation via a piecewise affine mixing function. We provide a series of progressively stronger identifiability results for this challenging setting in which the probability density functions are ill-defined because of the potential degeneracy. For identifiability up to permutation and scaling, we leverage a sparsity regularization on the learned representation. Based on our theoretical results, we propose a two-stage method to estimate the latent variables by enforcing sparsity and Gaussianity in the learned representations. Experiments on synthetic and image data highlight our method's effectiveness in recovering the ground-truth latent variables.

High-dimensional and complex discrete distributions often exhibit multimodal behavior due to inherent discontinuities, posing significant challenges for sampling. Gradient-based discrete samplers, while effective, frequently become trapped in local modes when confronted with rugged or disconnected energy landscapes. This limits their ability to achieve adequate mixing and convergence in high-dimensional multimodal discrete spaces. To address these challenges, we propose \emph{Hyperbolic Secant-squared Gibbs-Sampling (HiSS)}, a novel family of sampling algorithms that integrates a \emph{Metropolis-within-Gibbs} framework to enhance mixing efficiency. HiSS leverages a logistic convolution kernel to couple the discrete sampling variable with the continuous auxiliary variable in a joint distribution. This design allows the auxiliary variable to encapsulate the true target distribution while facilitating easy transitions between distant and disconnected modes. We provide theoretical guarantees of convergence and demonstrate empirically that HiSS outperforms many popular alternatives on a wide variety of tasks, including Ising models, binary neural networks, and combinatorial optimization.

Most methods for learning with noisy labels require privileged knowledge such as noise transition matrices, clean subsets or pretrained feature extractors, resources typically unavailable when robustness is most needed. We propose Conformal Margin Risk Minimization (CMRM), a plug-and-play envelope framework that improves any classification loss under label noise by adding a single quantile-calibrated regularization term, with no privileged knowledge or training pipeline modification. CMRM measures the confidence margin between the observed label and competing labels, and thresholds it with a conformal quantile estimated per batch to focus training on high-margin samples while suppressing likely mislabeled ones. We derive a learning bound for CMRM under arbitrary label noise requiring only mild regularity of the margin distribution. Across five base methods and six benchmarks with synthetic and real-world noise, CMRM consistently improves accuracy (up to +3.39%), reduces conformal prediction set size (up to -20.44%) and does not hurt under 0% noise, showing that CMRM captures a method-agnostic uncertainty signal that existing mechanisms did not exploit.

While both classical and neural network classifiers can achieve high accuracy, they fall short on offering uncertainty bounds on their predictions, making them unfit for safety-critical applications. Existing kernel-based classifiers that provide such bounds scale with $\mathcal O (n^{\sim3})$ in time, making them computationally intractable for large datasets. To address this, we propose a novel, computationally efficient classification algorithm based on the Nadaraya-Watson estimator, for whose estimates we derive frequentist uncertainty intervals. We evaluate our classifier on synthetically generated data and on electrocardiographic heartbeat signals from the MIT-BIH Arrhythmia database. We show that the method achieves competitive accuracy $>$\SI{96}{\percent} at $\mathcal O(n)$ and $\mathcal O(\log n)$ operations, while providing actionable uncertainty bounds. These bounds can, e.g., aid in flagging low-confidence predictions, making them suitable for real-time settings with resource constraints, such as diagnostic monitoring or implantable devices.

We investigate the data distribution valuation problem, which aims to quantify the values of data distributions from their samples. This is a recently proposed problem that is related to but different from classical data valuation and can be applied to various applications. For this problem, we develop a novel framework called Generalized Bayes Valuation that utilizes generalized Bayesian inference with a loss constructed from transferability measures. This framework allows us to solve, in a unified way, seemingly unrelated practical problems, such as annotator evaluation and data augmentation. Using the Bayesian principles, we further improve and enhance the applicability of our framework by extending it to the continuous data stream setting. Our experiment results confirm the effectiveness and efficiency of our framework in different real-world scenarios.

We study fixed-confidence Best Arm Identification (BAI) in semiparametric bandits, where rewards are linear in arm features plus an unknown additive baseline shift. Unlike linear-bandit BAI, this setting requires orthogonalized regression, and its instance-optimal sample complexity has remained open. For the transductive setting, we establish an attainable instance-dependent lower bound characterized by the corresponding linear-bandit complexity on shifted features. We then propose a computationally efficient phase-elimination algorithm based on a new $XY$-design for orthogonalized regression. Our analysis yields a nearly optimal high-probability sample-complexity upper bound, up to log factors and an additive $d^2$ term, and experiments on synthetic instances and the Jester dataset show clear gains over prior baselines.