6 papers
Overcoming Orchestration Bottlenecks at Exascale: A Decentralized, Policy-Driven Approach for Sim-AI Ensembles
Harikrishna Tummalapalli, Christine M. Simpson, Riccardo Balin +4
The paper presents EnsembleLauncher, a decentralized, hierarchical workflow orchestrator that scales to exascale systems and allows programmable scheduling policies to improve reso…
ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation
Vitor F. Grizzi, Thang Duc Pham, Luke N. Pretzie +3
Computational X-ray absorption near-edge structure (XANES) is widely used to interpret local coordination environments, oxidation states, and electronic structure, but large comput…
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
Vapor-liquid-solid growth of unconventional nanowires
Thang Pham, Arindom Nag
Vapor liquid solid (VLS) growth is one of the most widely used routes for nanowire synthesis. For conventional semiconductor nanowires, here we refer to group IV and III-V systems,…
Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System
Thang Duc Pham, Harikrishna Tummalapalli, Fakhrul Hasan Bhuiyan +5
The integration of Artificial Intelligence (AI) with High-Performance Computing (HPC) is transforming scientific workflows from human-directed pipelines into adaptive systems capab…
ChemGraph: An Agentic Framework for Computational Chemistry Workflows
Thang D. Pham, Aditya Tanikanti, Murat Keçeli
Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However,…