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.

Federated Battery Diagnosis and Prognosis

Battery diagnosis, prognosis and health management models play a critical role in the integration of battery systems in energy and mobility fields. However, large-scale deployment of these models is hindered by a myriad of challenges centered around data ownership, privacy, communication, and processing. State-of-the-art battery diagnosis and prognosis methods require centralized collection of data, which further aggravates these challenges. Here we propose a federated battery prognosis model, which distributes the processing of battery standard current-voltage-time-usage data in a privacy-preserving manner. Instead of exchanging raw standard current-voltage-time-usage data, our model communicates only the model parameters, thus reducing communication load and preserving data confidentiality. The proposed model offers a paradigm shift in battery health management through privacy-preserving distributed methods for battery data processing and remaining lifetime prediction.