Hello,
I am currently using the ML-DFT DensityPredictor introduced in QuantumATK Y-2026.03.
The release notes explain that it uses a graph neural network to predict DFT-quality electron densities and can provide an initial density for SCF calculations. However, I could not find a publication reference describing the underlying methodology.
Is the Density Predictor based on any previously published method or research paper? If so, could you please provide the recommended reference(s)?
I would also like to know what reference would be most appropriate when mentioning the use of the QuantumATK Density Predictor in a research paper.
Thank you.
