8 papers
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…
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…
First-Principles Investigation of Surface-Induced Effects on the Properties of Divacancy Qubits in 3C-SiC
Rosario G. Viglione, Giovanni Castorina, Gaetano Calogero +4
Neutral silicon-carbon divacancy (VV) in cubic silicon carbide (3C-SiC) is a promising class of point defects for quantum technologies based on active crystalline cent…
Tailoring nuclear spins order with defects: a Quantum Technology CAD study
Gaetano Calogero, Ioannis Deretzis, Giuseppe Fisicaro +3
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical syst…
Implications of the multi-minima character of molecular crystal phases onto the free energy
Marco Krummenacher, Martin Sommer-Jörgensen, Moritz Gubler +4
In recent years, significant advancements in computational methods have dramatically enhanced the precision in determining the energetic ranking of different phases of molecular cr…
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Yoel Zimmermann, Adib Bazgir, Zartashia Afzal +141
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hyb…