Applications

Breaking the mold: Overcoming the time constraints of molecular dynamics on general-purpose hardware
Danny Perez, Aidan Thompson, Stan Moore, Tomas Oppelstrup, Ilya Sharapov, Kylee Santos, Amirali Sharifian, Delyan Z Kalchev, Robert Schreiber, Scott Pakin, Edgar a Leon, James H Laros, Michael James, Sivasankaran Rajamanickam
Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations
Attila Cangi, Lenz Fiedler, Bartosz Brzoza, Karan Shah, Timothy J Callow, Daniel Kotik, Steve Schmerler, Matthew C Barry, James M Goff, Andrew Rohskopf, Dayton J Vogel, Normand Modine, Aidan P Thompson, Sivasankaran Rajamanickam
Breaking the Molecular Dynamics Timescale Barrier Using a Wafer-Scale System
Kylee Santos, Stan Moore, Tomas Oppelstrup, Amirali Sharifian, Ilya Sharapov, Aidan Thompson, Delyan Z Kalchev, Danny Perez, Robert Schreiber, Scott Pakin, Edgar a Leon, James H Laros III, Michael James, Sivasankaran Rajamanickam
Predicting electronic structures at any length scale with machine learning
Lenz Fiedler, Normand Modine, Steve Scmerler, Dayton J Vogel, Gabriel Popoola, Aidan P Thompson, Sivasankaran Rajamanickam, Attila Cangi
Training-free hyperparameter optimization of neural networks for electronic structures in matter
Lenz Fiedler, Nils Hoffmann, Parvez Mohammed, Gabriel A. Popoola, Tamar Yovell, Vladyslav Oles, J. Austin Ellis, Sivasankaran Rajamanickam, Attila Cangi
Concentric Spherical Neural Network for 3D Representation Learning
James Fox, Bo Zhao, Beatriz Gonzalez Del Rio, Sivasankaran Rajamanickam, Rampi Ramprasad, Le Song
Accelerating finite-temperature Kohn-Sham density functional theory with deep neural networks
J Austin Ellis, Lenz Fiedler, Gabriel a Popoola, Normand a Modine, J Adam Stephens, Aidan P Thompson, Attila Cangi, Sivasankaran Rajamanickam
Concentric Spherical GNN for 3D Representation Learning
James Fox, Bo Zhao, Sivasankaran Rajamanickam, Rampi Ramprasad, Le Song
A Performance-Portable Nonhydrostatic Atmospheric Dycore for the Energy Exascale Earth System Model Running at Cloud-Resolving Resolutions.
Luca Bertagna, Oksana Guba, Mark a Taylor, James G Foucar, Jeff Larkin, Andrew M Bradley, Sivasankaran Rajamanickam, Andrew G Salinger
A hybrid approach for parallel transistor-level full-chip circuit simulation
Heidi K Thornquist, Sivasankaran Rajamanickam
Towards extreme-scale simulations for low mach fluids with second-generation Trilinos
Paul Lin, Matthew Bettencourt, Stefan Domino, Travis Fisher, Mark Hoemmen, Jonathan Hu, Eric Phipps, Andrey Prokopenko, Sivasankaran Rajamanickam, Christopher Siefert, Others
Towards extreme-scale simulations with next-generation Trilinos: a low Mach fluid application case study
Paul Lin, Matthew Bettencourt, Stefan Domino, Travis Fisher, Mark Hoemmen, Jonathan Hu, Eric Phipps, Andrey Prokopenko, Sivasankaran Rajamanickam, Christopher Siefert, Others
Electrical modeling and simulation for stockpile stewardship
Heidi K Thornquist, Eric R Keiter, Sivasankaran Rajamanickam
Enabling next-generation parallel circuit simulation with Trilinos
Chris Baker, Erik Boman, Mike Heroux, Eric Keiter, Siva Rajamanickam, Rich Schiek, Heidi Thornquist