The paper develops an action-operator semantics for molecular diffusion models that supports auditable free-energy estimation from endpoint data.
PDB ID 185L: Specificity of ligand binding in a buried non- polar cavity of T4 lysozyme: linkage of dynamics and structural plasticity (1995)
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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.