From Natural Language to Materials Discovery:The Materials Knowledge Navigation Agent

Abstract

Accelerating the discovery of high-performance materials remains a central challenge across energy, electronics, and aerospace technologies, where traditional workflows depend heavily on expert intuition and computationally expensive simulations. Here we introduce the Materials Knowledge Navigation Agent (MKNA), a language-driven system that translates natural-language scientific intent into executable actions for database retrieval, property prediction, structure generation, and stability evaluation. Beyond automating tool invocation, MKNA autonomously extracts quantitative thresholds and chemically meaningful design motifs from literature and database evidence, enabling data-grounded hypothesis formation. Applied to the search for high-Debye-temperature ceramics, the agent identifies a literature-supported screening criterion (Theta_D > 800 K), rediscovers canonical ultra-stiff materials such as diamond, SiC, SiN, and BeO, and proposes thermodynamically stable, previously unreported Be-C-rich compounds that populate the sparsely explored 1500-1700 K regime. These results demonstrate that MKNA not only finds stable candidates but also reconstructs interpretable design heuristics, establishing a generalizable platform for autonomous, language-guided materials exploration.