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:2609.22663v1 Announce Type: cross Abstract: Molecular systems have many degrees of freedom, but their metastable behavior can often be described by a few collective variables. Identifying these...
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.
ASTROLABE is a flow‑matching generative emulator that operates directly on the 6N phase‑space coordinates of individual particles, avoiding voxel grids and allowing any observable to be measured from inference. It uses a field‑particle hybrid transformer so that compute and memory scale linearly with the number of particles, and incorporates physical flow matching by basing the prior on COLA‑derived coordinates with momentum and mass conservation enforced throughout the flow. In Lambda‑CDM tests, ASTROLABE reproduces realistic fields, accurate power spectra, halo mass functions, velocity profiles, and halo density profiles, and it generalizes to out‑of‑distribution dark‑acoustic oscillation initial conditions while also being fine‑tuned to emulate large‑scale simulations such as TNG50‑3‑dark at a fraction of the cost.
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.
Neural Transport Nested Sampling (NTNS) is a new sampling algorithm that merges nested sampling with neural flow-based methods to sample from Boltzmann distributions of molecular systems. It employs a flow-matching velocity as the drift in a Metropolis–Hastings corrected Langevin kernel within a nested sampling loop, requiring only target energy evaluations and enabling scalable estimation of the full partition function for high-dimensional particle systems. Benchmarks on Lennard–Jones clusters up to 55 particles show NTNS reduces interatomic distance and energy Wasserstein errors by more than an order of magnitude compared to leading neural baselines, while also providing a calibrated, temperature-resolved partition function estimate that captures phase structure from a single run.
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.