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.

Neural Information Processing Systems http://nips.cc/

First provide a summary of the paper, and then address the following criteria: Quality, clarity, originality and significance. This paper proposes a novel model selection criterion for binary latent feature models. It is like variational Bayes, except that rather than assuming a factorized posterior over latent variables and parameters, it approximately integrates out the parameters using the BIC. They demonstrate improved held-out likelihood scores compared to several existing IBP implementations. The proposed approach seems like a reasonable thing to do, and is motivated by a plausible asymptotic argument.

Neural Information Processing Systems http://nips.cc/

We propose a probabilistic framework for modelling and exploring the latent structure of relational data. Given feature information for the nodes in a network, the scalable deep generative relational model (SDREM) builds a deep network architecture that can approximate potential nonlinear mappings between nodes' feature information and the nodes' latent representations. Our contribution is two-fold: (1) We incorporate high-order neighbourhood structure information to generate the latent representations at each node, which vary smoothly over the network.

First provide a summary of the paper, and then address the following criteria: Quality, clarity, originality and significance. The bottom line of this paper is an efficient algorithm for finding maximum likelihood estimators for elliptically contoured distributions, a class of densities that includes the Gaussian and various generalizations of it. For the Gaussian itself, that optimization is straightforward, it's the generalizations where the new algorithm provides real advantages. One could argue that this focus on a relatively arcane family of distributions (Kotz-type) limits the utility of this paper. But I think it's actually the other way round: The paper may spark new interest at NIPS in these models.

Estimating machine learning performance "in the wild" is both an important and

We consider the problem of fitting variational posterior approximations using stochastic optimization methods.