“DIVE” into hydrogen storage materials discovery with AI agents

Abstract

Despite the surge of AI in energy materials research, fully autonomous workflows that connect high-precision experimental knowledge to the discovery of credible new energy-related materials remain at an early stage. Here, we develop the Descriptive Interpretation of Visual Expression (DIVE) multi-agent workflow, which systematically reads and organizes experimental data from graphical elements in scientific literature. Applied to solid-state hydrogen storage materials—a class of materials central to future clean-energy technologies—DIVE markedly improves the accuracy and coverage of data extraction compared to the direct extraction method, with gains of 10–15% over commercial models and over 30% relative to open-source models. Building on a curated database of over 30 000 entries from >4000 publications, we establish a rapid inverse-design AI workflow capable of proposing new materials within minutes. This transferable, end-to-end paradigm illustrates how multimodal AI agents can convert literature-embedded scientific knowledge into actionable innovation, offering a scalable pathway for accelerated discovery across chemistry and materials science.