2 papers
physics.comp-ph2023
Higher-Order Equivariant Neural Networks for Charge Density Prediction in Materials
Teddy Koker, Keegan Quigley, Eric Taw +2
The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale propertie…
physics.chem-ph2023
Investigating the Behavior of Diffusion Models for Accelerating Electronic Structure Calculations
Daniel Rothchild, Andrew S. Rosen, Eric Taw +3
We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calcu…