Toward designing effective exascale scientific computing workflows: experiences and best practices Conference Paper October, 2022
Running Ensemble Workflows at Extreme Scale: Lessons Learned and Path Forward Conference Paper October, 2022
HPC Molecular Simulation Tries Out a New GPU: Experiences on Early AMD Test Systems for the Frontier Supercomputer Conference Paper June, 2022
Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery Conference Paper May, 2022
Portability for GPU-accelerated molecular docking applications for cloud and HPC: can portable compiler directives provide pe... Conference Paper May, 2022
Proteome-scale Deployment of Protein Structure Prediction Workflows on the Summit Supercomputer Conference Paper May, 2022
Addressing Load Imbalance in Bioinformatics and Biomedical Applications: Efficient Scheduling across Multiple GPUs Conference Paper December, 2021
High-Performance Deep Learning Toolbox for Genome-Scale Prediction of Protein Structure and Function Conference Paper November, 2021
Modeling protein structures from predicted contacts with modern molecular dynamics potentials: accuracy, sensitivity, and refinement Conference Paper August, 2021
