From the 1 of 11 linked papers with an AI index.
11 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…
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…
From Atomistic Models to Machine Learning: Predictive Design of Nanocarbons under Extreme Conditions
Xiaoli Yan, Millicent A. Firestone, Murat Keceli +2
The formation of technologically valuable nanocarbon structures under extreme conditions, such as those produced during high-explosive detonations, remains poorly understood but ho…
An Agentic Evaluation Framework for AI-Generated Scientific Code in PETSc
Hong Zhang, Barry Smith, Satish Balay +4
While large language models have significantly accelerated scientific code generation, comprehensively evaluating the generated code remains a major challenge. Traditional benchmar…