decentralized scheduling 1exascale computing 1resource utilization 1simulation-ai ensembles 1workflow orchestration 1
From the 1 of 6 linked papers with an AI index.
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cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2026
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,…