48 citations · 143 across the 38 of their papers we have counts for
8 papers · 1 filter
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…
RADICAL-Pilot and Parsl: Executing Heterogeneous Workflows on HPC Platforms
Aymen Alsaadi, Logan Ward, Andre Merzky +4
Workflows applications are becoming increasingly important to support scientific discovery. That is leading to a proliferation of workflow management systems and, thus, to a fragme…
Coupling streaming AI and HPC ensembles to achieve 100-1000x faster biomolecular simulations
Alexander Brace, Igor Yakushin, Heng Ma +7
Machine learning (ML)-based steering can improve the performance of ensemble-based simulations by allowing for online selection of more scientifically meaningful computations. We p…
Workflows Community Summit: Bringing the Scientific Workflows Community Together
Rafael Ferreira da Silva, Henri Casanova, Kyle Chard +42
Scientific workflows have been used almost universally across scientific domains, and have underpinned some of the most significant discoveries of the past several decades. Many of…