We propose new Markov chain Monte Carlo algorithms to sample a uniform distribution on a convex body $K$. Our algorithms are based on the Alternating Sampling Framework/proximal sampler, which uses Gibbs sampling on an augmented distribution and assumes access to the so-called restricted Gaussian oracle (RGO). The key contribution of this work is the efficient implementation of RGO for uniform sampling on $K$ via rejection sampling and access to either a projection oracle or a separation oracle on $K$. In both oracle cases, we establish non-asymptotic complexities to obtain unbiased samples where the accuracy is measured in Rényi divergence or $χ^2$-divergence.

We introduce the Information-Estimation Metric (IEM), a novel form of distance function derived from an underlying continuous probability density over a domain of signals. The IEM is rooted in a fundamental relationship between information theory and estimation theory, which links the log-probability of a signal with the errors of an optimal denoiser, applied to noisy observations of the signal. In particular, the IEM between a pair of signals is obtained by comparing their denoising error vectors over a range of noise amplitudes. Geometrically, this amounts to comparing the score vector fields of the blurred density around the signals over a range of blur levels. We prove that the IEM is a valid global metric and derive a closed-form expression for its local second-order approximation, which yields a Riemannian metric. For Gaussian-distributed signals, the IEM coincides with the Mahalanobis distance. But for more complex distributions, it adapts, both locally and globally, to the geometry of the distribution. In practice, the IEM can be computed using a learned denoiser (analogous to generative diffusion models) and solving a one-dimensional integral. To demonstrate the value of our framework, we learn an IEM on the ImageNet database. Experiments show that this IEM is competitive with or outperforms state-of-the-art supervised image quality metrics in predicting human perceptual judgments.

Diffusion models have been firmly established as principled zero-shot solvers for linear and nonlinear inverse problems, owing to their powerful image prior and iterative sampling algorithm. These approaches often rely on Tweedie's formula, which relates the diffusion variate $\mathbf{x}_t$ to the posterior mean $\mathbb{E} [\mathbf{x}_0 | \mathbf{x}_t]$, in order to guide the diffusion trajectory with an estimate of the final denoised sample $\mathbf{x}_0$. However, this does not consider information from the measurement $\mathbf{y}$, which must then be integrated downstream. In this work, we propose to estimate the conditional posterior mean $\mathbb{E} [\mathbf{x}_0 | \mathbf{x}_t, \mathbf{y}]$, which can be formulated as the solution to a lightweight, single-parameter maximum likelihood estimation problem. The resulting prediction can be integrated into any standard sampler, resulting in a fast and memory-efficient inverse solver. Our optimizer is amenable to a noise-aware likelihood-based stopping criteria that is robust to measurement noise in $\mathbf{y}$. We demonstrate comparable or improved performance against a wide selection of contemporary inverse solvers across multiple datasets and tasks.

Machine learning potentials (MLPs) have become essential for large-scale atomistic simulations, enabling ab initio-level accuracy with computational efficiency. However, current MLPs struggle with uncertainty quantification, limiting their reliability for active learning, calibration, and out-of-distribution (OOD) detection. We address these challenges by developing Bayesian E(3) equivariant MLPs with iterative restratification of many-body message passing. Our approach introduces the joint energy-force negative log-likelihood (NLL$_\text{JEF}$) loss function, which explicitly models uncertainty in both energies and interatomic forces, yielding superior accuracy compared to conventional NLL losses. We systematically benchmark multiple Bayesian approaches, including deep ensembles with mean-variance estimation, stochastic weight averaging Gaussian, improved variational online Newton, and laplace approximation by evaluating their performance on uncertainty prediction, OOD detection, calibration, and active learning tasks. We further demonstrate that NLL$_\text{JEF}$ facilitates efficient active learning by quantifying energy and force uncertainties. Using Bayesian active learning by disagreement (BALD), our framework outperforms random sampling and energy-uncertainty-based sampling. Our results demonstrate that Bayesian MLPs achieve competitive accuracy with state-of-the-art models while enabling uncertainty-guided active learning, OOD detection, and energy/forces calibration. This work establishes Bayesian equivariant neural networks as a powerful framework for developing uncertainty-aware MLPs for atomistic simulations at scale.

We derive a controlled generation objective within the framework of Variational Flow Matching (VFM), which casts flow matching as a variational inference problem. We demonstrate that controlled generation can be implemented two ways: (1) by way of end-to-end training of conditional generative models, or (2) as a Bayesian inference problem, enabling post hoc control of unconditional models without retraining. Furthermore, we establish the conditions required for equivariant generation and provide an equivariant formulation of VFM tailored for molecular generation, ensuring invariance to rotations, translations, and permutations. We evaluate our approach on both uncontrolled and controlled molecular generation, achieving state-of-the-art performance on uncontrolled generation and outperforming state-of-the-art models in controlled generation, both with end-to-end training and in the Bayesian inference setting. This work strengthens the connection between flow-based generative modeling and Bayesian inference, offering a scalable and principled framework for constraint-driven and symmetry-aware generation.

While denoising diffusion and flow matching have driven major advances in generative modeling, their application to tabular data remains limited, despite its ubiquity in real-world applications. To this end, we develop TabbyFlow, a variational Flow Matching (VFM) method for tabular data generation. To apply VFM to data with mixed continuous and discrete features, we introduce Exponential Family Variational Flow Matching (EF-VFM), which represents heterogeneous data types using a general exponential family distribution. We hereby obtain an efficient, data-driven objective based on moment matching, enabling principled learning of probability paths over mixed continuous and discrete variables. We also establish a connection between variational flow matching and generalized flow matching objectives based on Bregman divergences. Evaluation on tabular data benchmarks demonstrates state-of-the-art performance compared to baselines.

This paper offers a new concept of {\it possibility} as an alternative to the now-a-days standard concept originally introduced by L.A. Zadeh in 1978. This new version was inspired by the original but, formally, has nothing in common with it other than that they both adopt the Łukasiewicz multivalent interpretation of the logical connectives. Moreover, rather than seeking to provide a general notion of possibility, this focuses specifically on the possibility of a real-world event. An event is viewed as having prerequisites that enable its occurrence and constraints that may impede its occurrence, and the possibility of the event is computed as a function of the probabilities that the prerequisites hold and the constraints do not. This version of possibility might appropriately be applied to problems of planning. When there are multiple plans available for achieving a goal, this theory can be used to determine which plan is most possible, i.e., easiest or most feasible to complete. It is speculated that this model of reasoning correctly captures normal human reasoning about plans. The theory is elaborated and an illustrative example for vehicle route planning is provided. There is also a suggestion of potential future applications.

This paper studies the use of kernel density estimation (KDE) for linear algebraic tasks involving the kernel matrix of a collection of $n$ data points in $\mathbb R^d$. In particular, we improve upon existing algorithms for computing the following up to $(1+\varepsilon)$ relative error: matrix-vector products, matrix-matrix products, the spectral norm, and sum of all entries. The runtimes of our algorithms depend on the dimension $d$, the number of points $n$, and the target error $\varepsilon$. Importantly, the dependence on $n$ in each case is far lower when accessing the kernel matrix through KDE queries as opposed to reading individual entries. Our improvements over existing best algorithms (particularly those of Backurs, Indyk, Musco, and Wagner '21) for these tasks reduce the polynomial dependence on $\varepsilon$, and additionally decreases the dependence on $n$ in the case of computing the sum of all entries of the kernel matrix. We complement our upper bounds with several lower bounds for related problems, which provide (conditional) quadratic time hardness results and additionally hint at the limits of KDE based approaches for the problems we study.

We consider the simplest possible case that still allows for nonlinear dynamics.

Recent work on molecular programming has explored new possi bilities for computational abstractions with biomolecules, including log ic gates, neural networks, and linear systems. In the future such abstractions might en able nanoscale devices that can sense and control the world at a molecular scale. Jus t as in macroscale robotics, it is critical that such devices can learn about th eir environment and reason under uncertainty. At this small scale, systems are typi cally modeled as chemical reaction networks. In this work, we develop a procedure that can take arbitrary probabilistic graphical models, represented as factor gra phs over discrete random variables, and compile them into chemical reaction network s that implement inference. In particular, we show that marginalization based on s um-product message passing can be implemented in terms of reactions between che mical species whose concentrations represent probabilities. W e show algebrai cally that the steady state concentration of these species correspond to the marginal d istributions of the random variables in the graph and validate the results in simula tions.