QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Lim changmin on August 11, 2026, 07:20

Title: Publication reference for the ML-DFT Density Predictor
Post by: Lim changmin on August 11, 2026, 07:20

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.