An LLM agent for end-to-end computational materials discovery

MAESTRO is a large language model agent that automates the full screening pipeline for metal‑organic frameworks (MOFs). It parses extensive MOF literature, links publications to crystal structures, curates a computation‑ready database, and then applies a progressively more expensive computational strategy to identify promising candidates. The identified materials for wet flue gas separation come from unrelated studies, demonstrating the agent’s ability to uncover high‑performance materials across domains.

Machine-generated by The Flow from the publisher's headline and feed description — not written or checked by a human. The full article lives at arXiv AI.

• llms
• agents