259 citations · 475 across the 6 of their papers we have counts for
10 papers
Extended Abstract: Productive Parallel Programming with Parsl
Kyle Chard, Yadu Babuji, Anna Woodard +6
Parsl is a parallel programming library for Python that aims to make it easy to specify parallelism in programs and to realize that parallelism on arbitrary parallel and distribute…
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…
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…
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads
Aymen Al Saadi, Dario Alfe, Yadu Babuji +33
The drug discovery process currently employed in the pharmaceutical industry typically requires about 10 years and $2-3 billion to deliver one new drug. This is both too expensive…
Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release
Yadu Babuji, Ben Blaiszik, Tom Brettin +15
Researchers across the globe are seeking to rapidly repurpose existing drugs or discover new drugs to counter the the novel coronavirus disease (COVID-19) caused by severe acute re…