Agentic Mixture-of-Workflows for Multi-Modal Chemical Search

The vast and complex materials design space demands innovative strategies to integrate multidisciplinary scientific knowledge and optimize materials discovery. While large language models (LLMs) have demonstrated promising reasoning and automation capabilities across various domains, their application in materials science remains limited due to a lack of benchmarking standards and practical implementation frameworks. To address these challenges, we introduce Mixture-of-Workflows for Self-Corrective Retrieval-Augmented Generation (CRAG-MoW) - a novel paradigm that orchestrates multiple agentic workflows employing distinct CRAG strategies using open-source LLMs. Unlike prior approaches, CRAG-MoW synthesizes diverse outputs through an orchestration agent, enabling direct evaluation of multiple LLMs across the same problem domain. We benchmark CRAG-MoWs across small molecules, polymers, and chemical reactions, as well as multi-modal nuclear magnetic resonance (NMR) spectral retrieval. Our results demonstrate that CRAG-MoWs achieve performance comparable to GPT-4o while being preferred more frequently in comparative evaluations, highlighting the advantage of structured retrieval and multi-agent synthesis. By revealing performance variations across data types, CRAG-MoW provides a scalable, interpretable, and benchmark-driven approach to optimizing AI architectures for materials discovery. These insights are pivotal in addressing fundamental gaps in benchmarking LLMs and autonomous AI agents for scientific applications.

Leveraging Chemistry Foundation Models to Facilitate Structure Focused Retrieval Augmented Generation in Multi-Agent Workflows for Catalyst and Materials Design

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been significantly augmented with the advent of large language models (LLMs) and systems of LLM-driven agents capable of utilizing pre-trained models to make predictions in the context of more complex research tasks. While effective, there is still room for substantial improvement within the agentic systems on the retrieval of salient information for material design tasks. Moreover, alternative uses of predictive deep learning models, such as leveraging their latent representations to facilitate cross-modal retrieval augmented generation within agentic systems to enable task-specific materials design, has remained unexplored. Herein, we demonstrate that large, pre-trained chemistry foundation models can serve as a basis for enabling semantic chemistry information retrieval for both small-molecules, complex polymeric materials, and reactions. Additionally, we show the use of chemistry foundation models in conjunction with image models such as OpenCLIP facilitate unprecedented queries and information retrieval across multiple characterization data domains. Finally, we demonstrate the integration of these systems within multi-agent systems to facilitate structure and topological-based natural language queries and information retrieval for complex research tasks.