Paper recorded by Signals 4 on 2026-09-25 in cs.LG. Abstract reproduced from arXiv; link to the original below.
Published 2026-09-25 on arXiv · recorded by Signals 4 on 2026-09-28
Category: cs.LG · 机器学习 · first seen 2026-09-28
Density functional theory (DFT) strikes a practical balance between accuracy and computational cost in many problems of computational chemistry and materials science. However, many DFT calculations are limited by fixed atom-centered basis sets, which dictate how accuracy and cost scale with system size. We propose Gaussian Splatting for Density Functional Theory (GS-DFT), which represents molecula