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…
cs.AI2025
GENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols
Mohammad Soleymanibrojeni, Roland Aydin, Diego Guedes-Sobrinho +4
Predictive atomistic simulations have propelled materials discovery, yet routine setup and debugging still demand computer specialists. This know-how gap limits Integrated Computat…
physics.chem-ph2025
Teaching a Transformer to Think Like a Chemist: Predicting Nanocluster Stability
João Marcos T. Palheta, João Marcos T. Palheta, Octavio Rodrigues Filho +9
Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we com…