4 papers
Adaptive Protein Design Protocols and Middleware
Aymen Alsaadi, Jonathan Ash, Mikhail Titov +4
Computational protein design is experiencing a transformation driven by AI/ML. However, the range of potential protein sequences and structures is astronomically vast, even for mod…
In-Transit Data Transport Strategies for Coupled AI-Simulation Workflow Patterns
Harikrishna Tummalapalli, Riccardo Balin, Christine M. Simpson +5
Coupled AI-Simulation workflows are becoming the major workloads for HPC facilities, and their increasing complexity necessitates new tools for performance analysis and prototyping…
Exascale Workflow Applications and Middleware: An ExaWorks Retrospective
Aymen Alsaadi, Mihael Hategan-Marandiuc, Ketan Maheshwari +9
Exascale computers offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discover…
Design and Implementation of an Analysis Pipeline for Heterogeneous Data
Arup Kumar Sarker, Aymen Alsaadi, Niranda Perera +8
Managing and preparing complex data for deep learning, a prevalent approach in large-scale data science can be challenging. Data transfer for model training also presents difficult…