fig8

Figure 8. Representative agent workflows for computationally grounded materials reasoning and discovery in stage 2. (A) Mechanism-oriented agent architecture for MOF synthesis analysis, highlighting the coupling of automated data analysis, material mechanism analysis, and structure-activity/synthetic-protocol guidance. Adapted with permission from reference^[18] Copyright © 2025 American Chemical Society; (B) Multi-agent decision framework for integrating numerical optimization outcomes and semantic information into interpretable expert-style ranking and evaluation. Reprinted with permission from reference^[38], under CC BY 4.0 license; (C) Tool-using LLM agent workflow for planning, tool selection, prediction, and generation in MOF discovery. Adapted with permission from reference^[19], under CC BY 4.0 license. MOF: Metal-organic frameworks; LLM: large language model.