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

Abstract

The coordination of multi-scale tasks is an effective strategy for computational materials discovery, yet the repeated application of diverse algorithms and tools renders it challenging. We report MAESTRO, a large language model (LLM) agent system capable of executing the entire screening pipeline for metal-organic frameworks (MOFs). It processes a large body of MOF literature, links relevant publications to their crystal structures, and curates the results into a computation-ready database, which is then screened through a strategy of progressively increasing computational cost. The promising candidates identified for separation under wet flue gas conditions all originate from unrelated studies. By connecting the heterogeneous stages of computational materials discovery, the LLM-based agents of MAESTRO can operate across application domains and uncover high-performance materials that conventional screening approaches would be unlikely to consider.