3 papers
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…
cs.AI2026
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…
cond-mat.mtrl-sci2025
Reciprocal Space Attention for Learning Long-Range Interactions
Hariharan Ramasubramanian, Alvaro Vazquez-Mayagoitia, Ganesh Sivaraman +1
Machine learning interatomic potentials (MLIPs) have revolutionized the modeling of materials and molecules by directly fitting to ab initio data. However, while these models excel…