1 code implementation • 8 Dec 2023 • Teddy Koker, Keegan Quigley, Eric Taw, Kevin Tibbetts, Lin Li
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 properties, yet accurate and efficient calculation remains a long-standing challenge in the field of material science.
no code implementations • 2 Nov 2023 • Daniel Rothchild, Andrew S. Rosen, Eric Taw, Connie Robinson, Joseph E. Gonzalez, Aditi S. Krishnapriyan
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 calculations.
