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

2026-10-26 · ArXiv

arXiv:2608.20434v2 Announce Type: replace-cross

Abstract: Coordinating multi-scale tasks is an effective strategy for computational materials discovery, yet the diverse algorithms and tools involved make this process highly challenging. Here we present DREAMS, a large language model (LLM)-based agent system capable of executing the entire screening pipeline for metal-organic frameworks (MOFs). DREAMS processes a large body of 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 identified for separation under wet flue gas conditions all originate from independent studies. By bridging the heterogeneous stages from literature mining to high-throughput simulation, DREAMS operates across application domains and enables even non-experts to discover high-performance materials in an end-to-end, automated manner.

原文链接：https://arxiv.org/abs/2608.20434

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