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…
physics.comp-ph2026
LARA: Validation-Driven Agentic Supercomputer Workflows for Atomistic Modeling
William Dawson, Louis Beal, Yoann Curé +3
Large language models (LLMs) and agentic systems have recently demonstrated potential for automating scientific workflows, including atomistic simulations. However, their deploymen…
physics.chem-ph2026
Coupling Quantum Mechanical Modeling and Molecular Dynamics on Heterogeneous Supercomputers for Studying Distal Mutation Effects on Drug Binding in HIV-1
William Dawson, Louis Beal, Marco Zaccaria +1
Predicting how protein mutations affect drug binding remains a major challenge, particularly when the mutations are distal from the binding site. In this study, we introduce a coup…