TO-Agents: A Multi-Agent AI Pipeline for Preference-Guided Topology Optimization

Topology optimization can generate efficient structures, but designers often must manually translate qualitative intent, such as desired visual style, product experience, or manufacturability into solver settings that are not directly tied to those preferences. We present TO-Agents, a multi-agent AI framework that connects natural-language design intent with iterative topology optimization. The framework converts a human-provided problem description into validated solver inputs, runs a topology optimization solver, renders the resulting 3D topology, and uses multi-view vision-language reasoning with an independent judge agent to critique each result and revise solver parameters. We evaluate the framework on two long-horizon design tasks: a cantilever beam benchmark and a phone-stand product design. In both tasks, the designer specifies an aesthetic preference for hierarchically branched structures inspired by natural tree morphologies, and the system performs four revision cycles across ten independent replicates. TO-Agents produces at least one preference-aligned design in 60% of trials for each case study, corresponding to up to 6x more successful trials than an ablated pipeline without visual or historical feedback. Judge scores and human evaluations show that the pipeline can identify effective parameter levers, recover from poor revisions, and expand design exploration. A manufacturing agent further post-processes top-ranked designs for additive manufacturing, enabling end-to-end intent-to-prototype design. We also identify failure modes, including overshooting, selective memory, misplaced tools, and incorrect parameter reasoning. These results suggest that agentic topology optimization can shift designers from low-level parameter tuning toward higher-level specification of form and function, while highlighting safeguards needed for reliable autonomous engineering design.

GraphAgents: Knowledge Graph-Guided Agentic AI for Cross-Domain Materials Design

Large Language Models (LLMs) promise to accelerate discovery by reasoning across the expanding scientific landscape. Yet, the challenge is no longer access to information but connecting it in meaningful, domain-spanning ways. In materials science, where innovation demands integrating concepts from molecular chemistry to mechanical performance, this is especially acute. Neither humans nor single-agent LLMs can fully contend with this torrent of information, with the latter often prone to hallucinations. To address this bottleneck, we introduce a multi-agent framework guided by large-scale knowledge graphs to find sustainable substitutes for per- and polyfluoroalkyl substances (PFAS)-chemicals currently under intense regulatory scrutiny. Agents in the framework specialize in problem decomposition, evidence retrieval, design parameter extraction, and graph traversal, uncovering latent connections across distinct knowledge pockets to support hypothesis generation. Ablation studies show that the full multi-agent pipeline outperforms single-shot prompting, underscoring the value of distributed specialization and relational reasoning. We demonstrate that by tailoring graph traversal strategies, the system alternates between exploitative searches focusing on domain-critical outcomes and exploratory searches surfacing emergent cross-connections. Illustrated through the exemplar of biomedical tubing, the framework generates sustainable PFAS-free alternatives that balance tribological performance, thermal stability, chemical resistance, and biocompatibility. This work establishes a framework combining knowledge graphs with multi-agent reasoning to expand the materials design space, showcasing several initial design candidates to demonstrate the approach.

Higher-Order Knowledge Representations for Agentic Scientific Reasoning

Scientific inquiry requires systems-level reasoning that integrates heterogeneous experimental data, cross-domain knowledge, and mechanistic evidence into coherent explanations. While Large Language Models (LLMs) offer inferential capabilities, they often depend on retrieval-augmented contexts that lack structural depth. Traditional Knowledge Graphs (KGs) attempt to bridge this gap, yet their pairwise constraints fail to capture the irreducible higher-order interactions that govern emergent physical behavior. To address this, we introduce a methodology for constructing hypergraph-based knowledge representations that faithfully encode multi-entity relationships. Applied to a corpus of ~1,100 manuscripts on biocomposite scaffolds, our framework constructs a global hypergraph of 161,172 nodes and 320,201 hyperedges, revealing a scale-free topology (power law exponent ~1.23) organized around highly connected conceptual hubs. This representation prevents the combinatorial explosion typical of pairwise expansions and explicitly preserves the co-occurrence context of scientific formulations. We further demonstrate that equipping agentic systems with hypergraph traversal tools, specifically using node-intersection constraints, enables them to bridge semantically distant concepts. By exploiting these higher-order pathways, the system successfully generates grounded mechanistic hypotheses for novel composite materials, such as linking cerium oxide to PCL scaffolds via chitosan intermediates. This work establishes a "teacherless" agentic reasoning system where hypergraph topology acts as a verifiable guardrail, accelerating scientific discovery by uncovering relationships obscured by traditional graph methods.