Uncertainty
Joint Embedding Variational Bayes
We introduce Variational Joint Embedding (VJE), a framework that synthesizes joint embedding and variational inference to enable self-supervised learning of probabilistic representations in a reconstruction-free, non-contrastive setting. Compared to energy-based predictive objectives that optimize pointwise discrepancies, VJE maximizes a symmetric conditional evidence lower bound (ELBO) for a latent-variable model defined directly on encoder embeddings. We instantiate the conditional likelihood with a heavy-tailed Student-$t$ model using a polar decomposition that explicitly decouples directional and radial factors to prevent norm-induced instabilities during training. VJE employs an amortized inference network to parameterize a diagonal Gaussian variational posterior whose feature-wise variances are shared with the likelihood scale to capture anisotropic uncertainty without auxiliary projection heads. Across ImageNet-1K, CIFAR-10/100, and STL-10, VJE achieves performance comparable to standard non-contrastive baselines under linear and k-NN evaluation. We further validate these probabilistic semantics through one-class CIFAR-10 anomaly detection, where likelihood-based scoring under the proposed model outperforms comparable self-supervised baselines.
Transcendental Regularization of Finite Mixtures:Theoretical Guarantees and Practical Limitations
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.
It's all In the (Exponential) Family: An Equivalence between Maximum Likelihood Estimation and Control Variates for Sketching Algorithms
Kang, Keegan, Wang, Kerong, Zhang, Ding, Pratap, Rameshwar, Verma, Bhisham Dev, Wong, Benedict H. W.
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.
A principled framework for uncertainty decomposition in TabPFN
Fortini, Sandra, Ng, Kenyon, Petrone, Sonia, Rousseau, Judith, Wei, Susan
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.
Partition Trees: Conditional Density Estimation over General Outcome Spaces
Angelim, Felipe, Leite, Alessandro
We propose Partition Trees, a tree-based framework for conditional density estimation over general outcome spaces, supporting both continuous and categorical variables within a unified formulation. Our approach models conditional distributions as piecewise-constant densities on data adaptive partitions and learns trees by directly minimizing conditional negative log-likelihood. This yields a scalable, nonparametric alternative to existing probabilistic trees that does not make parametric assumptions about the target distribution. We further introduce Partition Forests, an ensemble extension obtained by averaging conditional densities. Empirically, we demonstrate improved probabilistic prediction over CART-style trees and competitive or superior performance compared to state-of-the-art probabilistic tree methods and Random Forests, along with robustness to redundant features and heteroscedastic noise.
Multiparameter Uncertainty Mapping in Quantitative Molecular MRI using a Physics-Structured Variational Autoencoder (PS-VAE)
Finkelstein, Alex, Moneta, Ron, Zohar, Or, Rivlin, Michal, Zaiss, Moritz, Morvinski, Dinora Friedmann, Perlman, Or
Quantitative imaging methods, such as magnetic resonance fingerprinting (MRF), aim to extract interpretable pathology biomarkers by estimating biophysical tissue parameters from signal evolutions. However, the pattern-matching algorithms or neural networks used in such inverse problems often lack principled uncertainty quantification, which limits the trustworthiness and transparency, required for clinical acceptance. Here, we describe a physics-structured variational autoencoder (PS-VAE) designed for rapid extraction of voxelwise multi-parameter posterior distributions. Our approach integrates a differentiable spin physics simulator with self-supervised learning, and provides a full covariance that captures the inter-parameter correlations of the latent biophysical space. The method was validated in a multi-proton pool chemical exchange saturation transfer (CEST) and semisolid magnetization transfer (MT) molecular MRF study, across in-vitro phantoms, tumor-bearing mice, healthy human volunteers, and a subject with glioblastoma. The resulting multi-parametric posteriors are in good agreement with those calculated using a brute-force Bayesian analysis, while providing an orders-of-magnitude acceleration in whole brain quantification. In addition, we demonstrate how monitoring the multi-parameter posterior dynamics across progressively acquired signals provides practical insights for protocol optimization and may facilitate real-time adaptive acquisition.
Stationarity and Spectral Characterization of Random Signals on Simplicial Complexes
Navarro, Madeline, Buciulea, Andrei, Segarra, Santiago, Marques, Antonio
It is increasingly common for data to possess intricate structure, necessitating new models and analytical tools. Graphs, a prominent type of structure, can encode the relationships between any two entities (nodes). However, graphs neither allow connections that are not dyadic nor permit relationships between sets of nodes. We thus turn to simplicial complexes for connecting more than two nodes as well as modeling relationships between simplices, such as edges and triangles. Our data then consist of signals lying on topological spaces, represented by simplicial complexes. Much recent work explores these topological signals, albeit primarily through deterministic formulations. We propose a probabilistic framework for random signals defined on simplicial complexes. Specifically, we generalize the classical notion of stationarity. By spectral dualities of Hodge and Dirac theory, we define stationary topological signals as the outputs of topological filters given white noise. This definition naturally extends desirable properties of stationarity that hold for both time-series and graph signals. Crucially, we properly define topological power spectral density (PSD) through a clear spectral characterization. We then discuss the advantages of topological stationarity due to spectral properties via the PSD. In addition, we empirically demonstrate the practicality of these benefits through multiple synthetic and real-world simulations.
Notes on the Reward Representation of Posterior Updates
Many ideas in modern control and reinforcement learning treat decision-making as inference: start from a baseline distribution and update it when a signal arrives. We ask when this can be made literal rather than metaphorical. We study the special case where a KL-regularized soft update is exactly a Bayesian posterior inside a single fixed probabilistic model, so the update variable is a genuine channel through which information is transmitted. In this regime, behavioral change is driven only by evidence carried by that channel: the update must be explainable as an evidence reweighing of the baseline. This yields a sharp identification result: posterior updates determine the relative, context-dependent incentive signal that shifts behavior, but they do not uniquely determine absolute rewards, which remain ambiguous up to context-specific baselines. Requiring one reusable continuation value across different update directions adds a further coherence constraint linking the reward descriptions associated with different conditioning orders.
Score-based diffusion models for diffuse optical tomography with uncertainty quantification
Schneider, Fabian, Mozumder, Meghdoot, Tamarov, Konstantin, Taghizadeh, Leila, Tarvainen, Tanja, Helin, Tapio, Duong, Duc-Lam
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.
Simulation-Based Inference via Regression Projection and Batched Discrepancies
Farahi, Arya, Rose, Jonah, Torrey, Paul
We analyze a lightweight simulation-based inference method that infers simulator parameters using only a regression-based projection of the observed data. After fitting a surrogate linear regression once, the procedure simulates small batches at the proposed parameter values and assigns kernel weights based on the resulting batch-residual discrepancy, producing a self-normalized pseudo-posterior that is simple, parallelizable, and requires access only to the fitted regression coefficients rather than raw observations. We formalize the construction as an importance-sampling approximation to a population target that averages over simulator randomness, prove consistency as the number of parameter draws grows, and establish stability in estimating the surrogate regression from finite samples. We then characterize the asymptotic concentration as the batch size increases and the bandwidth shrinks, showing that the pseudo-posterior concentrates on an identified set determined by the chosen projection, thereby clarifying when the method yields point versus set identification. Experiments on a tractable nonlinear model and on a cosmological calibration task using the DREAMS simulation suite illustrate the computational advantages of regression-based projections and the identifiability limitations arising from low-information summaries.