154 citations · 196 across the 3 of their papers we have counts for
3 papers
Exascale Deep Learning for Climate Analytics
Thorsten Kurth, Sean Treichler, Joshua Romero +9
We extract pixel-level masks of extreme weather patterns using variants of Tiramisu and DeepLabv3+ neural networks. We describe improvements to the software frameworks, input pipel…
Quantum Chemistry for Solvated Molecules on Graphical Processing Units (GPUs)using Polarizable Continuum Models
Fang Liu, Nathan Luehr, Heather J. Kulik +1
The conductor-like polarization model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in chemical simulations. However, its applicat…
Multiple Time Step Integrators in Ab Initio Molecular Dynamics
Nathan Luehr, Thomas E. Markland, Todd J. Martinez
Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although th…