48 citations · 71 across the 7 of their papers we have counts for
15 papers
A Scalable Solution for Running Ensemble Simulations for Photovoltaic Energy
Weiming Hu, Guido Cervone, Matteo Turilli +2
This chapter proposes and provides an in-depth discussion of a scalable solution for running ensemble simulation for solar energy production. Generating a forecast ensemble is comp…
ExaWorks: Workflows for Exascale
Aymen Al-Saadi, Dong H. Ahn, Yadu Babuji +12
Exascale computers will offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific dis…
Protein-Ligand Docking Surrogate Models: A SARS-CoV-2 Benchmark for Deep Learning Accelerated Virtual Screening
Austin Clyde, Thomas Brettin, Alexander Partin +8
We propose a benchmark to study surrogate model accuracy for protein-ligand docking. We share a dataset consisting of 200 million 3D complex structures and 2D structure scores acro…
Workflows Community Summit: Advancing the State-of-the-art of Scientific Workflows Management Systems Research and Development
Rafael Ferreira da Silva, Henri Casanova, Kyle Chard +55
Scientific workflows are a cornerstone of modern scientific computing, and they have underpinned some of the most significant discoveries of the last decade. Many of these workflow…
Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers
Agastya P. Bhati, Shunzhou Wan, Dario Alfè +26
The race to meet the challenges of the global pandemic has served as a reminder that the existing drug discovery process is expensive, inefficient and slow. There is a major bottle…
Design and Performance Characterization of RADICAL-Pilot on Leadership-class Platforms
Andre Merzky, Matteo Turilli, Mikhail Titov +2
Many extreme scale scientific applications have workloads comprised of a large number of individual high-performance tasks. The Pilot abstraction decouples workload specification,…