Generative Nested Sampling of Atomistic Thermodynamic Landscapes

Nested sampling (NS) resolves the thermodynamics of an atomistic system from a single simulation, but its practical reach is limited by the Markov-chain updates needed to decorrelate walkers within each likelihood-constrained ensemble. Flow-based NS has removed this bottleneck for gravitational-wave (GW) inference, yet its transfer to atomistic systems is not merely a change of application. Comparing a GW150914-like binary-black-hole likelihood with an eight-particle two-dimensional Lennard-Jones (LJ) system of comparable dimensionality, we show that the two landscapes differ fundamentally: atomistic multimodality is discrete and combinatorial, generated by particle permutations separated by hard collision walls, and its coordinate coupling is dense and collective, whereas the GW posterior exhibits smooth degeneracies and localized parameter coupling. Guided by this diagnosis, we introduce NS-Flows: a single conditional normalizing flow, conditioned on the NS energy bound and trained on a sliding window of recent live sets, that replaces MCMC by direct parallel draws corrected by importance-weighted rejection resampling. Live sets supply data self-consistently, allowing flow training without structured priors or a pre-existing dataset. For LJ disks in PBC, the algorithm reduces energy evaluations by over two orders of magnitude and wall-clock time by roughly one third, an advantage that becomes increasingly favorable as the cost of the potential grows. The flow's generation efficiency further acts as a physical diagnostic: it varies non-monotonically along the annealing trajectory, is lowest in the dense disordered regime, and is quantitatively captured by the constrained ensemble's internal mode complexity together with target drift across the training window, identifying liquid-like ensembles, rather than prior-target separation, as the hard case for current flow architectures.

Manifold Constrained Conformal Prediction for Spatial Events

We introduce a new conformal prediction method that constructs calibrated prediction sets over collections of spatial events, such as tropical cyclone genesis and earthquake locations. Forecasting natural hazards has become increasingly important, due to their significant economic impact, and quantifying the uncertainty of predictions is critical for accurate risk assessment. Our approach works by representing spatial point clouds as empirical measures so that we can score them using (sliced) Wasserstein distance, then constraining the resulting distribution-valued prediction set to be supported only near the training data manifold. We derive a coverage lower bound for the intersected sets and show that, in practice, this gap can be made small through a simple data-adaptive selection criterion. Because the resulting set is not analytically tractable, we introduce a modified flow-based sampling procedure, which allows us to represent and apply these prediction sets in practice as ensembles. Numerical experiments on synthetic data, tropical cyclone genesis, and earthquake occurrences show that our method achieves near-nominal coverage, with significantly lower energy distance and manifold distance than highest predictive density region (HDR) baselines along with generative model baselines.