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Why neural functionals suit statistical mechanics.

Florian SammüllerSophie HermannMatthias Schmidt
Published in: Journal of physics. Condensed matter : an Institute of Physics journal (2024)
We describe recent progress in the statistical mechanical description of many-body systems via machine learning combined with concepts from density functional theory and many-body simulations. We argue that the neural functional theory by Sammüller et al (2023 Proc. Natl Acad. Sci. 120 e2312484120) gives a functional representation of direct correlations and of thermodynamics that allows for thorough quality control and consistency checking of the involved methods of artificial intelligence. Addressing a prototypical system we here present a pedagogical application to hard core particle in one spatial dimension, where Percus' exact solution for the free energy functional provides an unambiguous reference. A corresponding standalone numerical tutorial that demonstrates the neural functional concepts together with the underlying fundamentals of Monte Carlo simulations, classical density functional theory, machine learning, and differential programming is available online athttps://github.com/sfalmo/NeuralDFT-Tutorial.
Keyphrases
  • density functional theory
  • machine learning
  • artificial intelligence
  • molecular dynamics
  • monte carlo
  • big data
  • quality control
  • deep learning
  • spinal cord injury
  • healthcare
  • health information