Machine Learning Approaches to Classical Density Functional Theory
Abstract
In this chapter, we discuss recent advances and new opportunities through methods of machine learning for the field of classical density functional theory, dealing with the equilibrium properties of thermal nano– and microparticle systems having classical interactions. Machine learning methods offer the great potential to construct and/or improve the free energy functional (the central object of density functional theory) from simulation data and thus they complement traditional physics– or intuition–based approaches to the free energy construction. We also give an outlook to machine learning efforts in related fields, such as liquid state theory, electron density functional theory and power functional theory as a functionally formulated approach to classical nonequilibrium systems.
Fields of Study & Subjects
Machine Learning in Materials Science
Quantum many-body systems
Advanced Physical and Chemical Molecular Interactions
Publication details
- Journal / source
- Machine intelligence for materials science
- Publisher
- Springer Nature Switzerland
- Pages
- 83–113
- Publication date
- 1 January 2026
- Language
- EN
- Document type
- Book chapter