259 citations · 586 across the 13 of their papers we have counts for
3 papers · 1 filter
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…