The paper introduces NS‑Flows, a flow‑based nested sampling method that replaces Markov‑chain updates with a conditional normalizing flow trained on live sets. By applying this technique to a Lennard‑Jones particle system, the authors achieve over two orders of magnitude fewer energy evaluations and a roughly one‑third reduction in wall‑clock time compared to traditional nested sampling. The study also shows that the flow’s generation efficiency varies non‑monotonically along the annealing trajectory, providing a diagnostic of the system’s internal mode complexity and identifying liquid‑like ensembles as the most challenging for current flow architectures.
arXiv:2608. 07648v1 Announce Type: cross Abstract: Sampling high-dimensional probability distributions is a central task in scientific computing, with applications ranging from Bayesian inference to statistical physics and molecular simulation.
arXiv:2503. 14549v4 Announce Type: replace Abstract: Scientific generative models must turn tractable local decisions into globally correlated samples that respect physical constraints.
arXiv:2607. 03809v1 Announce Type: new Abstract: Normalising flows provide a powerful variational family for approximate inference, yet individual architectures often fail to generalise across heterogeneous posterior geometries.
arXiv:2606. 04100v1 Announce Type: new Abstract: Machine learning interatomic potentials (MLIPs) enable efficient and accurate atomistic simulations but depend critically on the quality and diversity of the training data.
arXiv:2607. 15682v1 Announce Type: new Abstract: Sampling from an unnormalized Boltzmann density requires proposals that move probability mass globally while retaining enough path-probability information for statistical correction.
arXiv:2608. 01793v1 Announce Type: new Abstract: Unified anomaly detection requires modeling highly heterogeneous normal data without access to anomalous samples.
arXiv:2606. 27361v1 Announce Type: cross Abstract: Efficient sampling of molecular systems at thermodynamic equilibrium is a hallmark challenge in statistical physics.
arXiv:2601. 21026v2 Announce Type: replace-cross Abstract: Sampling configurations at thermodynamic equilibrium is a central challenge in statistical physics.
arXiv:2508. 15318v5 Announce Type: replace-cross Abstract: Markov chain Monte Carlo (MCMC) is a standard tool for studying many-body systems, but its practical cost can become substantial, especially when simulations must be repeated across temperatures and lattice sizes or near transition regions where equilibration becomes increasingly difficult.
Efficient sampling of molecular systems at thermodynamic equilibrium is a hallmark challenge in statistical physics. This challenge has driven the development of Boltzmann Generators (BGs), which allow rapid generation of uncorrelated equilibrium samples by combining a generative model with exact likelihoods and an importance sampling correction.
arXiv:2607. 03513v1 Announce Type: cross Abstract: We present AquaGen, the first all-atom, explicit solvent, periodic-boundary-condition-aware generative model that produces molecular configurations from the Boltzmann distribution at a fraction of the cost of molecular dynamics (MD).
arXiv:2605. 31498v2 Announce Type: replace Abstract: A long standing challenge in computational chemistry and biophysics is efficiently sampling the Boltzmann distribution of molecules.