arXiv:2606. 27361v1 Announce Type: cross Abstract: Efficient sampling of molecular systems at thermodynamic equilibrium is a hallmark challenge in statistical physics.
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:2605. 31498v2 Announce Type: replace Abstract: A long standing challenge in computational chemistry and biophysics is efficiently sampling the Boltzmann distribution of molecules.
arXiv:2606. 29110v1 Announce Type: new Abstract: Recent progress in flow-based generative modeling has led to models that output high-quality samples while using only a small number of function evaluations.
arXiv:2607. 27077v1 Announce Type: new Abstract: Energy-Based Models (EBMs) provide an interpretable framework for generative modeling of scientific data, but poor Markov Chain Monte Carlo mixing often limits their reliability.
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:2603. 14717v2 Announce Type: replace Abstract: Generating novel protein sequences that respect a family's statistical constraints typically requires training deep generative models on thousands to millions of examples.
arXiv:2512. 16607v2 Announce Type: replace-cross Abstract: Sampling configurations in thermodynamic equilibrium is a long-standing challenge in statistical physics.
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).
Energy-Based Models (EBMs) provide an interpretable framework for generative modeling of scientific data, but poor Markov Chain Monte Carlo mixing often limits their reliability. We introduce a training algorithm based on Parallel Trajectory Tempering (PTT), which exploits the continuity of the optimization path to maintain equilibrium sampling throughout learning.
arXiv:2601. 21026v2 Announce Type: replace-cross Abstract: Sampling configurations at thermodynamic equilibrium is a central challenge in statistical physics.
arXiv:2608. 17450v1 Announce Type: cross Abstract: Learning restricted Boltzmann machines (RBMs) is computationally challenging because it requires expectations whose exact evaluation is generally intractable.
arXiv:2505. 11635v2 Announce Type: cross Abstract: Many real-world tasks, from associative memory to symbolic reasoning, benefit from discrete, structured representations that standard continuous latent models can struggle to express.