In 1D hard-rod cDFT, Fourier neural operators learn the density-to-direct-correlation-function map more accurately than DeepONet variants and dense networks, with squared ReLU giving the best extrapolation.
Machine Learning approaches to classical density functional theory
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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 micro-particle 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.
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2025 1verdicts
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Neural Operators for Forward and Inverse Potential-Density Mappings in Classical Density Functional Theory
In 1D hard-rod cDFT, Fourier neural operators learn the density-to-direct-correlation-function map more accurately than DeepONet variants and dense networks, with squared ReLU giving the best extrapolation.