From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort to identify emerging patterns in how these systems can be used across the scientific research lifecycle. We organize the projects into two complementary categories: Knowledge Infrastructure, systems that structure, retrieve, synthesize, and validate scientific information; and Action Systems, systems that execute, coordinate, or automate scientific work across computational and experimental environments. The submissions reveal a shift from single-purpose LLM tools toward integrated, multi-agent workflows that combine retrieval, reasoning, tool use, and domain-specific validation. Prominent themes include retrieval-augmented generation as grounding infrastructure, persistent structured knowledge representations, multimodal and multilingual scientific inputs, and early progress toward laboratory-integrated closed-loop systems. Together, these results suggest that LLMs are evolving from general-purpose assistants into composable infrastructure for scientific reasoning and action. This work provides a community snapshot of that transition and a practical taxonomy for understanding emerging LLM-enabled workflows in materials science and chemistry.

Validation of the Scientific Literature via Chemputation Augmented by Large Language Models

Chemputation is the process of programming chemical robots to do experiments using a universal symbolic language, but the literature can be error prone and hard to read due to ambiguities. Large Language Models (LLMs) have demonstrated remarkable capabilities in various domains, including natural language processing, robotic control, and more recently, chemistry. Despite significant advancements in standardizing the reporting and collection of synthetic chemistry data, the automatic reproduction of reported syntheses remains a labour-intensive task. In this work, we introduce an LLM-based chemical research agent workflow designed for the automatic validation of synthetic literature procedures. Our workflow can autonomously extract synthetic procedures and analytical data from extensive documents, translate these procedures into universal XDL code, simulate the execution of the procedure in a hardware-specific setup, and ultimately execute the procedure on an XDL-controlled robotic system for synthetic chemistry. This demonstrates the potential of LLM-based workflows for autonomous chemical synthesis with Chemputers. Due to the abstraction of XDL this approach is safe, secure, and scalable since hallucinations will not be chemputable and the XDL can be both verified and encrypted. Unlike previous efforts, which either addressed only a limited portion of the workflow, relied on inflexible hard-coded rules, or lacked validation in physical systems, our approach provides four realistic examples of syntheses directly executed from synthetic literature. We anticipate that our workflow will significantly enhance automation in robotically driven synthetic chemistry research, streamline data extraction, improve the reproducibility, scalability, and safety of synthetic and experimental chemistry.