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.

Computer-Aided Osteoporosis Diagnosis Using Transfer Learning with Enhanced Features from Stacked Deep Learning Modules

Knee osteoporosis weakens the bone tissue in the knee joint, increasing fracture risk. Early detection through X-ray images enables timely intervention and improved patient outcomes. While some researchers have focused on diagnosing knee osteoporosis through manual radiology evaluation and traditional machine learning using hand-crafted features, these methods often struggle with performance and efficiency due to reliance on manual feature extraction and subjective interpretation. In this study, we propose a computer-aided diagnosis (CAD) system for knee osteoporosis, combining transfer learning with stacked feature enhancement deep learning blocks. Initially, knee X-ray images are preprocessed, and features are extracted using a pre-trained Convolutional Neural Network (CNN). These features are then enhanced through five sequential Conv-RELU-MaxPooling blocks. The Conv2D layers detect low-level features, while the ReLU activations introduce non-linearity, allowing the network to learn complex patterns. MaxPooling layers down-sample the features, retaining the most important spatial information. This sequential processing enables the model to capture complex, high-level features related to bone structure, joint deformation, and osteoporotic markers. The enhanced features are passed through a classification module to differentiate between healthy and osteoporotic knee conditions. Extensive experiments on three individual datasets and a combined dataset demonstrate that our model achieves 97.32%, 98.24%, 97.27%, and 98.00% accuracy for OKX Kaggle Binary, KXO-Mendeley Multi-Class, OKX Kaggle Multi-Class, and the combined dataset, respectively, showing an improvement of around 2% over existing methods.

Enhancing PTSD Outcome Prediction with Ensemble Models in Disaster Contexts

Post-traumatic stress disorder (PTSD) is a significant mental health challenge that affects individuals exposed to traumatic events. Early detection and effective intervention for PTSD are crucial, as it can lead to long-term psychological distress if untreated. Accurate detection of PTSD is essential for timely and targeted mental health interventions, especially in disaster-affected populations. Existing research has explored machine learning approaches for classifying PTSD, but many face limitations in terms of model performance and generalizability. To address these issues, we implemented a comprehensive preprocessing pipeline. This included data cleaning, missing value treatment using the SimpleImputer, label encoding of categorical variables, data augmentation using SMOTE to balance the dataset, and feature scaling with StandardScaler. The dataset was split into 80\% training and 20\% testing. We developed an ensemble model using a majority voting technique among several classifiers, including Logistic Regression, Support Vector Machines (SVM), Random Forest, XGBoost, LightGBM, and a customized Artificial Neural Network (ANN). The ensemble model achieved an accuracy of 96.76\% with a benchmark dataset, significantly outperforming individual models. The proposed method's advantages include improved robustness through the combination of multiple models, enhanced ability to generalize across diverse data points, and increased accuracy in detecting PTSD. Additionally, the use of SMOTE for data augmentation ensured better handling of imbalanced datasets, leading to more reliable predictions. The proposed approach offers valuable insights for policymakers and healthcare providers by leveraging predictive analytics to address mental health issues in vulnerable populations, particularly those affected by disasters.