The paper develops an action-operator semantics for molecular diffusion models that supports auditable free-energy estimation from endpoint data.
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2026 2verdicts
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Generalizes neural transport methods for free energy estimation to any state space with added algebraic and group-theoretic results on time reversal and h-transforms.
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Unsupervised Thermodynamics of Molecular Diffusion Models: Action-Operator Semantics and Auditable Free-Energy Readout
The paper develops an action-operator semantics for molecular diffusion models that supports auditable free-energy estimation from endpoint data.
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Free energy Estimation on Any State Space
Generalizes neural transport methods for free energy estimation to any state space with added algebraic and group-theoretic results on time reversal and h-transforms.