Impacts of floating-point non-associativity on reproducibility for HPC and deep learning applications Conference Paper November, 2024
Multiobjective Hyperparameter Optimization for Deep Learning Interatomic Potential Training Using NSGA-II Conference Paper August, 2023
Toward designing effective exascale scientific computing workflows: experiences and best practices 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
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
Performance Portability of Molecular Docking Miniapp On Leadership Computing Platforms Conference Paper January, 2021
