Paper
Metadensity functional learning for classical fluids: Regularizing with pair correlations
Authors
Stefanie M. Kampa, Florian Sammüller, Matthias Schmidt
Abstract
We investigate and exploit consequences of the recent neural metadensity functional theory [Kampa et al., Phys. Rev. Lett. 134, 107301 (2025), 10.1103/PhysRevLett.134.107301] for describing the physics of inhomogeneous fluids. The metadensity dependence on the pair potential is relevant for soft matter design and Henderson inversion and it allows one to change the pair potential on the fly at prediction stage. Here we consider one-dimensional systems with short-ranged (truncated) interparticle forces and draw on the functional pair potential dependence to investigate 'metadirect' routes towards the bulk fluid pair correlation structure. Classical density functional theory provides the required functional relationships. Efficient variational calculus is implemented by neural functional line integration and automatic differentiation. We regularize local learning of neural functionals by comparing the pair structure from different routes. Thereby results from metadirect functional differentiation are matched against accurate test particle data from an initial locally trained metadensity functional. Accessing the pair structure via the metadensity functional dependence circumvents Ornstein-Zernike inversion and it is based on first principles.
Metadata
Related papers
Fractal universe and quantum gravity made simple
Fabio Briscese, Gianluca Calcagni • 2026-03-25
POLY-SIM: Polyglot Speaker Identification with Missing Modality Grand Challenge 2026 Evaluation Plan
Marta Moscati, Muhammad Saad Saeed, Marina Zanoni, Mubashir Noman, Rohan Kuma... • 2026-03-25
LensWalk: Agentic Video Understanding by Planning How You See in Videos
Keliang Li, Yansong Li, Hongze Shen, Mengdi Liu, Hong Chang, Shiguang Shan • 2026-03-25
Orientation Reconstruction of Proteins using Coulomb Explosions
Tomas André, Alfredo Bellisario, Nicusor Timneanu, Carl Caleman • 2026-03-25
The role of spatial context and multitask learning in the detection of organic and conventional farming systems based on Sentinel-2 time series
Jan Hemmerling, Marcel Schwieder, Philippe Rufin, Leon-Friedrich Thomas, Mire... • 2026-03-25
Raw Data (Debug)
{
"raw_xml": "<entry>\n <id>http://arxiv.org/abs/2603.11973v1</id>\n <title>Metadensity functional learning for classical fluids: Regularizing with pair correlations</title>\n <updated>2026-03-12T14:23:53Z</updated>\n <link href='https://arxiv.org/abs/2603.11973v1' rel='alternate' type='text/html'/>\n <link href='https://arxiv.org/pdf/2603.11973v1' rel='related' title='pdf' type='application/pdf'/>\n <summary>We investigate and exploit consequences of the recent neural metadensity functional theory [Kampa et al., Phys. Rev. Lett. 134, 107301 (2025), 10.1103/PhysRevLett.134.107301] for describing the physics of inhomogeneous fluids. The metadensity dependence on the pair potential is relevant for soft matter design and Henderson inversion and it allows one to change the pair potential on the fly at prediction stage. Here we consider one-dimensional systems with short-ranged (truncated) interparticle forces and draw on the functional pair potential dependence to investigate 'metadirect' routes towards the bulk fluid pair correlation structure. Classical density functional theory provides the required functional relationships. Efficient variational calculus is implemented by neural functional line integration and automatic differentiation. We regularize local learning of neural functionals by comparing the pair structure from different routes. Thereby results from metadirect functional differentiation are matched against accurate test particle data from an initial locally trained metadensity functional. Accessing the pair structure via the metadensity functional dependence circumvents Ornstein-Zernike inversion and it is based on first principles.</summary>\n <category scheme='http://arxiv.org/schemas/atom' term='cond-mat.soft'/>\n <published>2026-03-12T14:23:53Z</published>\n <arxiv:comment>15 pages, 5 figures</arxiv:comment>\n <arxiv:primary_category term='cond-mat.soft'/>\n <author>\n <name>Stefanie M. Kampa</name>\n </author>\n <author>\n <name>Florian Sammüller</name>\n </author>\n <author>\n <name>Matthias Schmidt</name>\n </author>\n </entry>"
}