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.
Studying the dynamical behavior of a system often depends on characterizing how it transitions between long-lived states. Because such transitions are rare, observing them usually requires specialized...
arXiv:2609.22663v1 Announce Type: cross Abstract: Molecular systems have many degrees of freedom, but their metastable behavior can often be described by a few collective variables. Identifying these...
The paper introduces GenAIMMD, an iterative algorithm that learns the committor function and trains a conditioned Boltzmann Generator to generate uncorrelated transition paths without prior knowledge of the reaction coordinate. This method combines transition path sampling with committor learning, enabling fully parallelizable sampling. Benchmarks on a toy model and a polymer system show a substantial performance improvement over standard TPS.
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.
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.
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).