AI and the World's Hard Problems · Chemistry & materials · arXiv · 2026-10-26
An LLM agent for end-to-end computational materials discovery
DREAMS is a large language model-based agent system that runs the full screening pipeline for metal-organic frameworks (MOFs). It processes MOF literature, links publications to their crystal structures, and curates them into a computation-ready database, which is then screened with progressively more expensive simulations. The promising candidates for separation under wet flue gas conditions all originate from independent studies.