OrgFlow: Generative Modeling of Organic Crystal Structures from Molecular Graphs

Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals, polymers, and functional materials, but present unique challenges, such as larger unit cells and strict chemical connectivity. We introduce a flow-matching model for predicting organic crystal structures directly from molecular graphs. The architecture integrates molecular connectivity with periodic boundary conditions while preserving the symmetries of crystalline systems. A bond-aware loss guides the model toward realistic local chemistry by enforcing distributions of bond lengths and connectivity. To support reliable and efficient training, we built a curated dataset of organic crystals, along with a preprocessing pipeline that precomputes bonds and edges, substantially reducing computational overhead during both training and inference. Experiments show that our method achieves a Match Rate more than 10 times higher than existing baselines while requiring fewer sampling steps for inference. These results establish generative modeling as a practical and scalable framework for organic crystal structure prediction.

Integrating Vision and Location with Transformers: A Multimodal Deep Learning Framework for Medical Wound Analysis

Effective recognition of acute and difficult-to-heal wounds is a necessary step in wound diagnosis. An efficient classification model can help wound specialists classify wound types with less financial and time costs and also help in deciding on the optimal treatment method. Traditional machine learning models suffer from feature selection and are usually cumbersome models for accurate recognition. Recently, deep learning (DL) has emerged as a powerful tool in wound diagnosis. Although DL seems promising for wound type recognition, there is still a large scope for improving the efficiency and accuracy of the model. In this study, a DL-based multimodal classifier was developed using wound images and their corresponding locations to classify them into multiple classes, including diabetic, pressure, surgical, and venous ulcers. A body map was also created to provide location data, which can help wound specialists label wound locations more effectively. The model uses a Vision Transformer to extract hierarchical features from input images, a Discrete Wavelet Transform (DWT) layer to capture low and high frequency components, and a Transformer to extract spatial features. The number of neurons and weight vector optimization were performed using three swarm-based optimization techniques (Monster Gorilla Toner (MGTO), Improved Gray Wolf Optimization (IGWO), and Fox Optimization Algorithm). The evaluation results show that weight vector optimization using optimization algorithms can increase diagnostic accuracy and make it a very effective approach for wound detection. In the classification using the original body map, the proposed model was able to achieve an accuracy of 0.8123 using image data and an accuracy of 0.8007 using a combination of image data and wound location. Also, the accuracy of the model in combination with the optimization models varied from 0.7801 to 0.8342.

DFT-Based Adversarial Attack Detection in MRI Brain Imaging: Enhancing Diagnostic Accuracy in Alzheimer's Case Studies

Recent advancements in deep learning, particularly in medical imaging, have significantly propelled the progress of healthcare systems. However, examining the robustness of medical images against adversarial attacks is crucial due to their real-world applications and profound impact on individuals' health. These attacks can result in misclassifications in disease diagnosis, potentially leading to severe consequences. Numerous studies have explored both the implementation of adversarial attacks on medical images and the development of defense mechanisms against these threats, highlighting the vulnerabilities of deep neural networks to such adversarial activities. In this study, we investigate adversarial attacks on images associated with Alzheimer's disease and propose a defensive method to counteract these attacks. Specifically, we examine adversarial attacks that employ frequency domain transformations on Alzheimer's disease images, along with other well-known adversarial attacks. Our approach utilizes a convolutional neural network (CNN)-based autoencoder architecture in conjunction with the two-dimensional Fourier transform of images for detection purposes. The simulation results demonstrate that our detection and defense mechanism effectively mitigates several adversarial attacks, thereby enhancing the robustness of deep neural networks against such vulnerabilities.