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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…
cond-mat.mtrl-sci2025
The Loss Landscape of Powder X-Ray Diffraction-Based Structure Optimization Is Too Rough for Gradient Descent
Nofit Segal, Akshay Subramanian, Mingda Li +2
Solving crystal structures from powder X-ray diffraction (XRD) is a central challenge in materials characterization. In this work, we study the powder XRD-to-structure mapping usin…
cond-mat.mtrl-sci2024
Efficient Generation of Molecular Clusters with Dual-Scale Equivariant Flow Matching
Akshay Subramanian, Shuhui Qu, Cheol Woo Park +3
Amorphous molecular solids offer a promising alternative to inorganic semiconductors, owing to their mechanical flexibility and solution processability. The packing structure of th…