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:2601. 21026v2 Announce Type: replace-cross Abstract: Sampling configurations at thermodynamic equilibrium is a central challenge in statistical physics.
arXiv:2503. 14549v3 Announce Type: replace-cross Abstract: How can a cheap but biased sequential, finite-horizon sampler over a discrete space be corrected so that its terminal output follows a prescribed Gibbs distribution?
arXiv:2503. 14549v4 Announce Type: replace Abstract: Scientific generative models must turn tractable local decisions into globally correlated samples that respect physical constraints.
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: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. 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. 19519v1 Announce Type: cross Abstract: Most 3D properties relevant to molecular design, including free energies and shape descriptors, are $\textit{expectations}$ over the Boltzmann distribution over 3D configurations of a molecular graph.
arXiv:2606. 14498v1 Announce Type: cross Abstract: Predicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables that energy-only surrogates cannot resolve.
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:2607. 12922v1 Announce Type: cross Abstract: Stochastic-process models are, as a rule, far easier to simulate than to condition.
Stochastic-process models are, as a rule, far easier to simulate than to condition. Non-linear observations, non-Gaussian likelihoods, black-box information, and global constraints all induce intractable conditional laws, requiring bespoke, model-specific constructions.