5 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…
Dislocation-mediated short-range order evolution during thermomechanical processing
Mahmudul Islam, Killian Sheriff, Rodrigo Freitas
Thermomechanical processing alters the microstructure of metallic alloys through coupled plastic deformation and thermal exposure, with dislocation motion driving plasticity and mi…
Nonequilibrium chemical short-range order in metallic alloys
Mahmudul Islam, Killian Sheriff, Yifan Cao +1
Metallic alloys are routinely subjected to nonequilibrium processes during manufacturing, such as rapid solidification and thermomechanical processing. It has been suggested in the…
DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning
Elton Pan, Soonhyoung Kwon, Sulin Liu +9
The synthesis of crystalline materials, such as zeolites, remains a significant challenge due to a high-dimensional synthesis space, intricate structure-synthesis relationships and…
Machine learning potentials for modeling alloys across compositions
Killian Sheriff, Daniel Xiao, Yifan Cao +2
Materials properties depend strongly on chemical composition, i.e., the relative amounts of each chemical element. Changes in composition lead to entirely different chemical arrang…