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.
By David Yallup, Will Handley
arXiv:2607. 04738v1 Announce Type: cross Abstract: Reconstructing population dynamics is a central problem in the physical and data sciences.
By Markus Heinonen, Yair Shenfeld, Ricardo Baptista, Daniel Waxman, Dmitry Batenkov, Tim Cooijmans, Eli Bingham
arXiv:2605. 31498v2 Announce Type: replace Abstract: A long standing challenge in computational chemistry and biophysics is efficiently sampling the Boltzmann distribution of molecules.
By Daniel Pe\~naherrera, Rishal Aggarwal, David Ryan Koes
Reconstructing population dynamics is a central problem in the physical and data sciences. Often, the dynamics are modeled as a Wasserstein gradient flow (WGF): a curve of distributions driven by an energy functional.
arXiv:2601. 08527v3 Announce Type: replace-cross Abstract: We propose a novel method for sampling from unnormalized Boltzmann densities based on a probability flow ordinary differential equation (ODE) derived from linear stochastic interpolants.
By Chenguang Duan, Yuling Jiao, Gabriele Steidl, Christian Wald, Jerry Zhijian Yang, Ruizhe Zhang
arXiv:2407.05790v4 Announce Type: replace-cross
Abstract: This paper introduces and analyses interacting underdamped Langevin algorithms, termed Kinetic Interacting Particle Langevin Monte Carlo (KIP...
By Paul Felix Valsecchi Oliva, O. Deniz Akyildiz