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Equivariant learning of a transferable three-dimensional classical density functional

arXiv 2608.13506 ↗First posted 13 Aug 2026cond-mat.stat-mech cond-mat.soft cs.LGcited by 2

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Abstract (arXiv)

Liquids exhibit collective behavior that depends sensitively on thermodynamic conditions, interfaces and confinement, yet predicting each new state commonly requires a separate atomistic simulation. Classical density functional theory offers a reusable variational description, but its central excess free-energy functional is generally unknown, and learned approximations have largely remained restricted to planar or lower-dimensional settings. Here we show that this functional can be learned directly from fully three-dimensional equilibrium density fields while preserving spatial symmetry and variational consistency, without free-energy or chemical-potential labels. A single learned functional transfers across temperatures, system sizes and statistical ensembles, and recovers structure factors, the equation of state, liquid--vapor coexistence and interfacial broadening, none of which are used as training targets. Applied to complex three-dimensional geometries, it predicts the non-monotonic force associated with formation and rupture of a solvent-depleted bridge between colloids and adsorption in an interconnected gyroid pore. These results demonstrate that equilibrium density data can be converted into a transferable thermodynamic generator connecting microscopic liquid structure to response, phase behavior and collective phenomena.

Key facts. Cited by 2 papers in the map (data through 14 Oct 2026). Builds on 3 of its 36 references that are in the map. First posted on arXiv 13 Aug 2026.

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3 of 36 references.

References · 3

  1. 2019PyTorch: An Imperative Style, High-Performance Deep Learning Librarycited by 20,305
  2. 2024Cartesian atomic cluster expansion for machine learning interatomic potentialscited by 31
  3. 2024Latent Ewald summation for machine learning of long-range interactionscited by 26

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