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.

VERIRAG: Healthcare Claim Verification via Statistical Audit in Retrieval-Augmented Generation

Retrieval-augmented generation (RAG) systems are increasingly adopted in clinical decision support, yet they remain methodologically blind-they retrieve evidence but cannot vet its scientific quality. A paper claiming "Antioxidant proteins decreased after alloferon treatment" and a rigorous multi-laboratory replication study will be treated as equally credible, even if the former lacked scientific rigor or was even retracted. To address this challenge, we introduce VERIRAG, a framework that makes three notable contributions: (i) the Veritable, an 11-point checklist that evaluates each source for methodological rigor, including data integrity and statistical validity; (ii) a Hard-to-Vary (HV) Score, a quantitative aggregator that weights evidence by its quality and diversity; and (iii) a Dynamic Acceptance Threshold, which calibrates the required evidence based on how extraordinary a claim is. Across four datasets-comprising retracted, conflicting, comprehensive, and settled science corpora-the VERIRAG approach consistently outperforms all baselines, achieving absolute F1 scores ranging from 0.53 to 0.65, representing a 10 to 14 point improvement over the next-best method in each respective dataset. We will release all materials necessary for reproducing our results.

Nonlinear Inverse Design of Mechanical Multi-Material Metamaterials Enabled by Video Denoising Diffusion and Structure Identifier

Metamaterials, synthetic materials with customized properties, have emerged as a promising field due to advancements in additive manufacturing. These materials derive unique mechanical properties from their internal lattice structures, which are often composed of multiple materials that repeat geometric patterns. While traditional inverse design approaches have shown potential, they struggle to map nonlinear material behavior to multiple possible structural configurations. This paper presents a novel framework leveraging video diffusion models, a type of generative artificial Intelligence (AI), for inverse multi-material design based on nonlinear stress-strain responses. Our approach consists of two key components: (1) a fields generator using a video diffusion model to create solution fields based on target nonlinear stress-strain responses, and (2) a structure identifier employing two UNet models to determine the corresponding multi-material 2D design. By incorporating multiple materials, plasticity, and large deformation, our innovative design method allows for enhanced control over the highly nonlinear mechanical behavior of metamaterials commonly seen in real-world applications. It offers a promising solution for generating next-generation metamaterials with finely tuned mechanical characteristics.

Exploring the structure-property relations of thin-walled, 2D extruded lattices using neural networks

This paper investigates the structure-property relations of thin-walled lattices under dynamic longitudinal compression, characterized by their cross-sections and heights. These relations elucidate the interactions of different geometric features of a design on mechanical response, including energy absorption. We proposed a combinatorial, key-based design system to generate different lattice designs and used the finite element method to simulate their response with the Johnson-Cook material model. Using an autoencoder, we encoded the cross-sectional images of the lattices into latent design feature vectors, which were supplied to the neural network model to generate predictions. The trained models can accurately predict lattice energy absorption curves in the key-based design system and can be extended to new designs outside of the system via transfer learning.