2 citations · 3 across the 3 of their papers we have counts for
4 papers
Beyond Local Accuracy: Benchmarking the Rollout Reliability of PDE Foundation Models
Jaewan Park, Seid Koric, Giri Krishnan +2
PDE foundation models enable data-efficient adaptation but are deployed autoregressively, so short-horizon accuracy need not imply reliable simulation. We ask whether the short-hor…
Experiences with managing data parallel computational workflows for High-throughput Fragment Molecular Orbital (FMO) Calculations
Dimuthu Wannipurage, Indrajit Deb, Eroma Abeysinghe +4
Fragment Molecular Orbital (FMO) calculations provide a framework to speed up quantum mechanical calculations and so can be used to explore structure-energy relationships in large…
A Science Gateway for Atomic and Molecular Physics
Barry I. Schneider, Klaus~Bartschat, Oleg Zatsarinny +7
We describe the creation of a new Atomic and Molecular Physics science gateway (AMPGateway). The gateway is designed to bring together a subset of the AMP community to work collect…
Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gateway
Angel Beltre, Shehtab Zaman, Kenneth Chiu +3
Accurate estimation of the run time of computational codes has a number of significant advantages for scientific computing. It is required information for optimal resource allocati…