arXiv AI
Oct 5

Equivariant Flow Matching for Electron Density Prediction

The paper introduces OrbFlow, an SE(3)-equivariant generative model that predicts Gaussian-type orbital coefficients for electron density using flow matching. By training with a two-phase trajectory curriculum, OrbFlow improves accuracy on QM9 and MD benchmarks, reducing density errors significantly compared to previous models. The predicted densities also accelerate self-consistent field procedures, cutting iterations by up to 68% and accurately reproducing dipole and quadrupole moments without additional SCF calculations.

By Chenxing Liang, Chengdong Wang, Yuchao Lin, Xiaofeng Qian, Shuiwang Ji