Learning binary classifiers only from positive and unlabeled (PU) data is an important and challenging task in many real-world applications, including web text classification, disease gene identification and fraud detection, where negative samples are difficult to verify experimentally. Most recent PU learning methods are developed based on the misclassification risk of the supervised learning type, and they may suffer from inaccurate estimates of class prior probabilities. In this paper, we introduce a variational principle for PU learning that allows us to quantitatively evaluate the modeling error of the Bayesian classifier directly from given data. This leads to a loss function which can be efficiently calculated without involving class prior estimation or any other intermediate estimation problems, and the variational learning method can then be employed to optimize the classifier under general conditions. We illustrate the effectiveness of the proposed variational method on a number of benchmark examples.

Finite mixture models are widely used for unsupervised learning, but maximum likelihood estimation via EM suffers from degeneracy as components collapse. We introduce transcendental regularization, a penalized likelihood framework with analytic barrier functions that prevent degeneracy while maintaining asymptotic efficiency. The resulting Transcendental Algorithm for Mixtures of Distributions (TAMD) offers strong theoretical guarantees: identifiability, consistency, and robustness. Empirically, TAMD successfully stabilizes estimation and prevents collapse, yet achieves only modest improvements in classification accuracy-highlighting fundamental limits of mixture models for unsupervised learning in high dimensions. Our work provides both a novel theoretical framework and an honest assessment of practical limitations, implemented in an open-source R package.

Maximum likelihood estimators (MLE) and control variate estimators (CVE) have been used in conjunction with known information across sketching algorithms and applications in machine learning. We prove that under certain conditions in an exponential family, an optimal CVE will achieve the same asymptotic variance as the MLE, giving an Expectation-Maximization (EM) algorithm for the MLE. Experiments show the EM algorithm is faster and numerically stable compared to other root finding algorithms for the MLE for the bivariate Normal distribution, and we expect this to hold across distributions satisfying these conditions. We show how the EM algorithm leads to reproducibility for algorithms using MLE / CVE, and demonstrate how the EM algorithm leads to finding the MLE when the CV weights are known.

TabPFN is a transformer that achieves state-of-the-art performance on supervised tabular tasks by amortizing Bayesian prediction into a single forward pass. However, there is currently no method for uncertainty decomposition in TabPFN. Because it behaves, in an idealised limit, as a Bayesian in-context learner, we cast the decomposition challenge as a Bayesian predictive inference (BPI) problem. The main computational tool in BPI, predictive Monte Carlo, is challenging to apply here as it requires simulating unmodeled covariates. We therefore pursue the asymptotic alternative, filling a gap in the theory for supervised settings by proving a predictive CLT under quasi-martingale conditions. We derive variance estimators determined by the volatility of predictive updates along the context. The resulting credible bands are fast to compute, target epistemic uncertainty, and achieve near-nominal frequentist coverage. For classification, we further obtain an entropy-based uncertainty decomposition.

Score-based diffusion models are a recently developed framework for posterior sampling in Bayesian inverse problems with a state-of-the-art performance for severely ill-posed problems by leveraging a powerful prior distribution learned from empirical data. Despite generating significant interest especially in the machine-learning community, a thorough study of realistic inverse problems in the presence of modelling error and utilization of physical measurement data is still outstanding. In this work, the framework of unconditional representation for the conditional score function (UCoS) is evaluated for linearized difference imaging in diffuse optical tomography (DOT). DOT uses boundary measurements of near-infrared light to estimate the spatial distribution of absorption and scattering parameters in biological tissues. The problem is highly ill-posed and thus sensitive to noise and modelling errors. We introduce a novel regularization approach that prevents overfitting of the score function by constructing a mixed score composed of a learned and a model-based component. Validation of this approach is done using both simulated and experimental measurement data. The experiments demonstrate that a data-driven prior distribution results in posterior samples with low variance, compared to classical model-based estimation, and centred around the ground truth, even in the context of a highly ill-posed problem and in the presence of modelling errors.

We study a supervised multiclass classification problem for diffusion processes, where each class is characterized by a distinct drift function and trajectories are observed at discrete times. Extending the one-dimensional multiclass framework of Denis et al. (2024) to multidimensional diffusions, we propose a neural network-based plug-in classifier that estimates the drift functions for each class from independent sample paths and assigns labels based on a Bayes-type decision rule. Under standard regularity assumptions, we establish convergence rates for the excess misclassification risk, explicitly capturing the effects of drift estimation error and time discretization. Numerical experiments demonstrate that the proposed method achieves faster convergence and improved classification performance compared to Denis et al. (2024) in the one-dimensional setting, remains effective in higher dimensions when the underlying drift functions admit a compositional structure, and consistently outperforms direct neural network classifiers trained end-to-end on trajectories without exploiting the diffusion model structure.

Importance weighted variational inference (VI) approximates densities known up to a normalizing constant by optimizing bounds that tighten with the number of Monte Carlo samples $N$. Standard optimization relies on reparameterized gradient estimators, which are well-studied theoretically yet restrict both the choice of the data-generating process and the variational approximation. While REINFORCE gradient estimators do not suffer from such restrictions, they lack rigorous theoretical justification. In this paper, we provide the first comprehensive analysis of REINFORCE gradient estimators in importance weighted VI, leveraging this theoretical foundation to diagnose and resolve fundamental deficiencies in current state-of-the-art estimators. Specifically, we introduce and examine a generalized family of variational inference for Monte Carlo objectives (VIMCO) gradient estimators. We prove that state-of-the-art VIMCO gradient estimators exhibit a vanishing signal-to-noise ratio (SNR) as $N$ increases, which prevents effective optimization. To overcome this issue, we propose the novel VIMCO-$\star$ gradient estimator and show that it averts the SNR collapse of existing VIMCO gradient estimators by achieving a $\sqrt{N}$ SNR scaling instead. We demonstrate its superior empirical performance compared to current VIMCO implementations in challenging settings where reparameterized gradients are typically unavailable.

We consider deep multivariate models for heterogeneous collections of random variables. In the context of computer vision, such collections may e.g. consist of images, segmentations, image attributes, and latent variables. When developing such models, most existing works start from an application task and design the model components and their dependencies to meet the needs of the chosen task. This has the disadvantage of limiting the applicability of the resulting model for other downstream tasks. Here, instead, we propose to represent the joint probability distribution by means of conditional probability distributions for each group of variables conditioned on the rest. Such models can then be used for practically any possible downstream task. Their learning can be approached as training a parametrised Markov chain kernel by maximising the data likelihood of its limiting distribution. This has the additional advantage of allowing a wide range of semi-supervised learning scenarios.

Evidential Deep Learning (EDL) is a popular framework for uncertainty-aware classification that models predictive uncertainty via Dirichlet distributions parameterized by neural networks. Despite its popularity, its theoretical foundations and behavior under distributional shift remain poorly understood. In this work, we provide a principled statistical interpretation by proving that EDL training corresponds to amortized variational inference in a hierarchical Bayesian model with a tempered pseudo-likelihood. This perspective reveals a major drawback: standard EDL conflates epistemic and aleatoric uncertainty, leading to systematic overconfidence on out-of-distribution (OOD) inputs. To address this, we introduce Density-Informed Pseudo-count EDL (DIP-EDL), a new parametrization that decouples class prediction from the magnitude of uncertainty by separately estimating the conditional label distribution and the marginal covariate density. This separation preserves evidence in high-density regions while shrinking predictions toward a uniform prior for OOD data. Theoretically, we prove that DIP-EDL achieves asymptotic concentration. Empirically, we show that our method enhances interpretability and improves robustness and uncertainty calibration under distributional shift.

This paper, which is Part 1 of a two-part paper series, considers a simulation-based inference with learned summary statistics, in which such a learned summary statistic serves as an empirical-likelihood with ameliorative effects in the Bayesian setting, when the exact likelihood function associated with the observation data and the simulation model is difficult to obtain in a closed form or computationally intractable. In particular, a transformation technique which leverages the Cressie-Read discrepancy criterion under moment restrictions is used for summarizing the learned statistics between the observation data and the simulation outputs, while preserving the statistical power of the inference. Here, such a transformation of data-to-learned summary statistics also allows the simulation outputs to be conditioned on the observation data, so that the inference task can be performed over certain sample sets of the observation data that are considered as an empirical relevance or believed to be particular importance. Moreover, the simulation-based inference framework discussed in this paper can be extended further, and thus handling weakly dependent observation data. Finally, we remark that such an inference framework is suitable for implementation in distributed computing, i.e., computational tasks involving both the data-to-learned summary statistics and the Bayesian inferencing problem can be posed as a unified distributed inference problem that will exploit distributed optimization and MCMC algorithms for supporting large datasets associated with complex simulation models.