2 citations · 3 across the 8 of their papers we have counts for
4 papers · 1 filter
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…
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 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…
Thermal Conductivity Limits of MoS and MoSe: Revisiting High-Order Anharmonic Lattice Dynamics with Machine Learning Potentials
Tugbey Kocabas, Murat Keceli, Tanju Gurel +2
Group-VI transition metal dichalcogenides (TMDs), MoS and MoSe, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, ma…