189 citations · 391 across the 11 of their papers we have counts for
3 papers · 1 filter
Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing
Logan Ward, Ganesh Sivaraman, J. Gregory Pauloski +9
Scientific applications that involve simulation ensembles can be accelerated greatly by using experiment design methods to select the best simulations to perform. Methods that use…
Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates
Jenna Bilbrey, Logan Ward, Sutanay Choudhury +2
We examine a pair of graph generative models for the therapeutic design of novel drug candidates targeting SARS-CoV-2 viral proteins. Due to a sense of urgency, we chose well-valid…
Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19
Logan Ward, Jenna A. Bilbrey, Sutanay Choudhury +2
Design of new drug compounds with target properties is a key area of research in generative modeling. We present a small drug molecule design pipeline based on graph-generative mod…