2 papers
cs.LG2025
MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures
Elena Zamaraeva, Christopher M. Collins, George R. Darling +8
Geometry optimization of atomic structures is a common and crucial task in computational chemistry and materials design. Following the learning to optimize paradigm, we propose a n…
cs.LG2025
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…