The paper investigates the Microcanonical Hamiltonian Monte Carlo (MHMC) algorithm from a thermodynamic perspective, deriving its state variables and potentials to show that it represents a microcanonical thermodynamic ensemble. It demonstrates analytically and numerically that MHMC satisfies the Helmholtz theorem, an alternative form of the first law of thermodynamics, and introduces a new sampling algorithm tailored for lower-dimensional inference problems. The authors conclude that canonical Markov Chain Monte Carlo methods are more natural than MHMC when evaluated through thermodynamic and information-theoretic lenses.
By Heinrich von Campe, Bjoern Malte Schaefer
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.
By Marylou Gabri\'e
FrOGS is a hybrid discrete neural sampler that couples an autoregressive model with a continuous-time Markov chain, trained under a single shared loss to sample alloy configurations across many chemical conditions. It produces independent, unbiased configurations, estimates the partition function, and yields consistent thermodynamic observables on a common absolute free‑energy scale. The method matches exact results for the 2D Ising model and reproduces reference phase diagrams for AgPd and CuAu, avoiding mode collapse and correctly recovering the stability range of the CuAu$_3$ phase.
By Kyucheol Min, Elyssa Hofgard, Tess Smidt
arXiv:2512. 11415v3 Announce Type: replace-cross Abstract: We show that nonequilibrium dynamics can play a constructive role in unsupervised machine learning by inducing the spontaneous emergence of latent-state cycles.
By Marco Baiesi, Alberto Rosso
arXiv:2606. 00795v1 Announce Type: cross Abstract: Metamodels for discrete-event simulations approximate the behavior of simulation models without running expensive simulations.
By Pracheta Amaranath, Anant Bhide, David Jensen, Peter Haas
arXiv:2608. 13774v1 Announce Type: new Abstract: Markov chain Monte Carlo (MCMC) requires only the ability to evaluate the likelihood, making it a common technique for inference in complex models.
By Harini Venkatesan, Christian Shelton, Ming-Feng Ho, Simeon Bird, Mengxuan Wu
The paper introduces Langevin simulated bifurcation (LSB), a fast, parallel Boltzmann sampler that matches the accuracy of sequential MCMC methods. It also proposes conditional expectation matching (CEM), an efficient technique for estimating the effective temperature of samples from energy‑based models with conditional independence. Building on these, the authors develop sampler adaptive learning (SAL), which adjusts the model temperature to align with the distribution produced by LSB, enabling efficient training of semi‑restricted Boltzmann machines (SRBMs) and outperforming conventional methods on synthetic spin‑glass datasets.
By Kentaro Kubo, Hayato Goto
arXiv:2407. 20432v3 Announce Type: replace Abstract: Bayesian inference methods such as Markov Chain Monte Carlo (MCMC) typically require repeated computations of the likelihood function, but in some scenarios this is infeasible and alternative methods are needed.
By Linnea M Wolniewicz, Peter Sadowski, Claudio Corti
arXiv:2606. 10023v1 Announce Type: cross Abstract: Accurate posterior estimation is central to scientific inference, as uncertainties determine what can be reliably learned from observational data.
By Ludvig Doeser, Jens Jasche
arXiv:2609.15894v1 Announce Type: cross
Abstract: Some of the sharpest challenges in sampling from the energy functions of physical systems arise at phase transitions, where the density of states cha...
By David Yallup
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.
By Alessandro Coretti, Nico Unglert, Sebastian Falkner, Georg K. H. Madsen, Christoph Dellago
The paper introduces Particle GFlowNets, showing that Generative Marginalization Models (MaMs) are equivalent to Generative Flow Networks. It extends MaMs to non‑autoregressive sampling and proposes an automatic full‑state rejuvenation criterion based on the Gelman‑Rubin statistic to accelerate learning. Experiments demonstrate significant training speedups in large combinatorial spaces.
By Tiago da Silva, Diego Mesquita, Salem Lahlou