Estimators of information theoretic measures such as entropy and mutual information from samples are a basic workhorse for many downstream applications in modern data science. State of the art approaches have been either geometric (nearest neighbor (NN) based) or kernel based (with bandwidth chosen to be data independent and vanishing sub linearly in the sample size). In this paper we combine both these approaches to design new estimators of entropy and mutual information that strongly outperform all state of the art methods. Our estimator uses bandwidth choice of fixed $k$-NN distances; such a choice is both data dependent and linearly vanishing in the sample size and necessitates a bias cancellation term that is universal and independent of the underlying distribution. As a byproduct, we obtain a unified way of obtaining both kernel and NN estimators. The corresponding theoretical contribution relating the geometry of NN distances to asymptotic order statistics is of independent mathematical interest.

The problem of model collapse has presented new challenges in iterative training of generative models, where such training with synthetic data leads to an overall degradation of performance. This paper looks at the problem from a statistical viewpoint, illustrating that one can actually hope for improvement when models are trained on data contaminated with synthetic samples, as long as there is some amount of fresh information from the true target distribution. In particular, we consider iterative training on samples sourced from a mixture of the true target and synthetic distributions. We analyze the entire iterative evolution in a next-token prediction language model, capturing how the interplay between the mixture weights and the sample size controls the overall long-term performance. With non-trivial mixture weight of the true distribution, even if it decays over time, simply training the model in a contamination-agnostic manner with appropriate sample sizes can avoid collapse and even recover the true target distribution under certain conditions. Simulation studies support our findings and also show that such behavior is more general for other classes of models.

The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation. Recently, diffusion models such as BioEmu have emerged as powerful equilibrium samplers that generate independent samples from complex molecular distributions, eliminating the cost of sampling rare transition events. However, a sampling problem remains when computing observables that rely on states which are rare in equilibrium, for example folding free energies. Here, we introduce enhanced diffusion sampling, enabling efficient exploration of rare-event regions while preserving unbiased thermodynamic estimators. The key idea is to perform quantitatively accurate steering protocols to generate biased ensembles and subsequently recover equilibrium statistics via exact reweighting. We instantiate our framework in three algorithms: UmbrellaDiff (umbrella sampling with diffusion models), $Δ$G-Diff (free-energy differences via tilted ensembles), and MetaDiff (a batchwise analogue for metadynamics). Across toy systems, protein folding landscapes and folding free energies, our methods achieve fast, accurate, and scalable estimation of equilibrium properties within GPU-minutes to hours per system -- closing the rare-event sampling gap that remained after the advent of diffusion-model equilibrium samplers.

The predominant de facto paradigm of testing ML models relies on either using only held-out data to compute aggregate evaluation metrics or by assessing the performance on different subgroups.

Rather than specifying a model, the GP framework revolves around selecting an appropriate kernel, transforming the problem into one of parameter estimation.