3 papers
cs.DC2025
RHAPSODY: Execution of Hybrid AI-HPC Workflows at Scale
Aymen Alsaadi, Mason Hooten, Mariya Goliyad +14
Hybrid AI-HPC workflows combine large-scale simulation, training, high-throughput inference, and tightly coupled, agent-driven control within a single execution campaign. These wor…
cond-mat.soft2025
Applications of Enhanced Sampling Methods to Biomolecular Self-Assembly: A Review
Mason Hooten, Het Patel, Yiwei Shao +2
This review article discusses some common enhanced sampling methods in relation to the process of self-assembly of biomolecules. An introduction to self-assembly and its challenges…
physics.comp-ph2022
Pipeline for Automating Compliance-based Elimination and Extension (PACE2): A Systematic Framework for High-throughput Biomolecular Material Simulation Workflows
Srinivas C. Mushnoori, Ethan Zang, Akash Banerjee +5
The formation of biomolecular materials via dynamical interfacial processes such as self-assembly and fusion, for diverse compositions and external conditions, can be efficiently p…