mlsanityData to 14 Oct 2026

Free energy Estimation on Any State Space

arXiv 2605.31063 ↗First posted 29 May 2026stat.ML cs.LG physics.chem-phcited by 1

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Abstract (arXiv)

Free energy estimation is a fundamental yet challenging problem, from physics to statistics. Classical approaches rely on thermodynamic transformations, ranging from direct estimation, quasistatic integration, to finite-time averaging. Recent work [He and Du et al., 2025] learns neural transports to significantly accelerate the efficiency in the finite-time regime. In this paper, we generalize this framework to arbitrary state spaces. Building on this view, we develop a generalized neural transport learning approach for efficient estimation. Experiments validate the effectiveness and efficiency of the proposed method beyond continuous settings, extending to discrete and multimodal spaces as well as autoregressive settings. Beyond free energy estimation, we establish algebraic identities and reveal a group-theoretic structure linking infinitesimal time reversal and generalized Doob's h-transforms, showing that their compositions form a generalized dihedral group.

Key facts. Cited by 1 paper in the map (data through 14 Oct 2026). Builds on 17 of its 57 references that are in the map. First posted on arXiv 29 May 2026.

Builds on

17 of 57 references.

References · 17

  1. 2020Score-Based Generative Modeling through Stochastic Differential Equationscited by 9,122
  2. 2022Flow Matching for Generative Modelingcited by 5,702
  3. 2023Discrete Diffusion Modeling by Estimating the Ratios of the Data Distributioncited by 745
  4. 2021Score-Based Generative Modeling with Critically-Damped Langevin Diffusioncited by 233
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  9. 2023Where to Diffuse, How to Diffuse, and How to Get Back: Automated Learning for Multivariate Diffusionscited by 29
  10. 2025Underdamped Diffusion Bridges with Applications to Samplingcited by 29
  11. 2023Generative Modeling with Phase Stochastic Bridgescited by 25
  12. 2025Diffuse Everything: Multimodal Diffusion Models on Arbitrary State Spacescited by 21
5 more
  1. 2025Accelerated Parallel Tempering via Neural Transportscited by 17
  2. 2025A Unified Approach to Analysis and Design of Denoising Markov Modelscited by 12
  3. 2025Momentum Multi-Marginal Schr"odinger Bridge Matchingcited by 11
  4. 2024Solvation Free Energies from Neural Thermodynamic Integrationcited by 8
  5. 2025Assessing generative modeling approaches for free energy estimates in condensed mattercited by 3

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