Virtual screening (VS) is a critical component of modern drug discovery, yet most existing methods--whether physics-based or deep learning-based--are developed around holo protein structures with known ligand-bound pockets. Consequently, their performance degrades significantly on apo or predicted structures such as those from AlphaFold2, which are more representative of real-world early-stage drug discovery, where pocket information is often missing. In this paper, we introduce an alignment-and-aggregation framework to enable accurate virtual screening under structural uncertainty. Our method comprises two core components: (1) a tri-modal contrastive learning module that aligns representations of the ligand, the holo pocket, and cavities detected from structures, thereby enhancing robustness to pocket localization error; and (2) a cross-attention based adapter for dynamically aggregating candidate binding sites, enabling the model to learn from activity data even without precise pocket annotations. We evaluated our method on a newly curated benchmark of apo structures, where it significantly outperforms state-of-the-art methods in blind apo setting, improving the early enrichment factor (EF1%) from 11.75 to 37.19. Notably, it also maintains strong performance on holo structures. These results demonstrate the promise of our approach in advancing first-in-class drug discovery, particularly in scenarios lacking experimentally resolved protein-ligand complexes. Our implementation is publicly available at https://github.com/Wiley-Z/AANet.

Abstract-- Regrasping on fixtures is a promising approach to reduce pose uncertainty in robotic assembly, but conventional rigid fixtures lack adaptability and require dedicated designs for each part. T o overcome this limitation, we propose a soft jig inspired by the jamming transition phenomenon, which can be continuously deformed to accommodate diverse object geometries. By pressing a triangular-pyramid-shaped tool into the membrane and evacuating the enclosed air, a stable cavity is formed as a placement space. We further optimize the stamping depth to balance placement stability and gripper accessibility. In soft-jig-based regrasping, the key challenge lies in optimizing the cavity size to achieve precise dropping; once the part is reliably placed, subsequent grasping can be performed with reduced uncertainty. Accordingly, we conducted drop experiments on ten mechanical parts of varying shapes, which achieved placement success rates exceeding 80% for most objects and above 90% for cylindrical ones, while failures were mainly caused by geometric constraints and membrane properties. These results demonstrate that the proposed jig enables general-purpose, accurate, and repeatable regrasping, while also clarifying its current limitations and future potential as a practical alternative to rigid fixtures in assembly automation.

--This study aimed to develop and evaluate multiple deep learning approaches for automated classification of dental conditions in panoramic radiographs, comparing the performance of custom convolutional neural networks (CNNs), hybrid CNN-machine learning models, and fine-tuned pre-trained architectures for detecting fillings, cavities, implants, and impacted teeth. A dataset of 1,512 panoramic dental X-ray images containing 11,137 annotations across four dental conditions was employed, with class imbalance addressed through random down-sampling to create a balanced dataset of 894 samples per condition. Multiple computational approaches were implemented and evaluated using 5-fold cross-validation, including a custom CNN architecture, hybrid models combining CNN feature extraction with traditional machine learning classifiers (Support V ector Machine, Decision Tree, and Random Forest), and three fine-tuned pre-trained architectures (VGG16, Xception, and ResNet50). Performance evaluation was conducted using standard classification metrics including accuracy, precision, recall, and F1-score. The hybrid CNN-Random Forest model achieved the highest performance with 85.4 2.3% accuracy, representing an 11 percentage point improvement over the custom CNN baseline (74.29%). Among pre-trained architectures, VGG16 demonstrated superior performance with 82.3 2.0% accuracy, followed by Xception (80.9 2.3%) and ResNet50 (79.5 2.7%). The CNN+Random Forest model exhibited exceptional performance for fillings detection (F1-score: 0.860 0.033) and maintained balanced classification across all dental conditions. Systematic misclassifica-tion patterns were observed between morphologically similar conditions, particularly cavity-implant and cavity-impacted tooth categories, highlighting the inherent challenges in distinguishing overlapping dental pathologies. Hybrid CNN-based approaches, particularly the combination of CNN feature extraction with Random Forest classification, provide enhanced discriminative capability for automated dental condition detection compared to standalone architectures.

In this article, we present a new unique dataset for dental research - AlphaDent. This dataset is based on the DSLR camera photographs of the teeth of 295 patients and contains over 1200 images. The dataset is labeled for solving the instance segmentation problem and is divided into 9 classes. The article provides a detailed description of the dataset and the labeling format. The article also provides the details of the experiment on neural network training for the Instance Segmentation problem using this dataset. The results obtained show high quality of predictions. The dataset is published under an open license; and the training/inference code and model weights are also available under open licenses.

A cardiac digital twin is a virtual replica of a patient's heart for screening, diagnosis, prognosis, risk assessment, and treatment planning of cardiovascular diseases. This requires an anatomically accurate patient-specific 3D structural representation of the heart, suitable for electro-mechanical simulations or study of disease mechanisms. However, generation of cardiac digital twins at scale is demanding and there are no public repositories of models across demographic groups. We describe an automatic open-source pipeline for creating patient-specific left and right ventricular meshes from cardiovascular magnetic resonance images, its application to a large cohort of ~55000 participants from UK Biobank, and the construction of the most comprehensive cohort of adult heart models to date, comprising 1423 representative meshes across sex (male, female), body mass index (range: 16 - 42 kg/m$^2$) and age (range: 49 - 80 years). Our code is available at https://github.com/cdttk/biv-volumetric-meshing/tree/plos2025 , and pre-trained networks, representative volumetric meshes with fibers and UVCs will be made available soon.

Background: This study introduces a Vision-Language Model (VLM) leveraging SIGLIP and Gemma-3b architectures for automated acute tuberculosis (TB) screening. By integrating chest X-ray images and clinical notes, the model aims to enhance diagnostic accuracy and efficiency, particularly in resource-limited settings. Methods: The VLM combines visual data from chest X-rays with clinical context to generate detailed, context-aware diagnostic reports. The architecture employs SIGLIP for visual encoding and Gemma-3b for decoding, ensuring effective representation of acute TB-specific pathologies and clinical insights. Results: Key acute TB pathologies, including consolidation, cavities, and nodules, were detected with high precision (97percent) and recall (96percent). The model demonstrated strong spatial localization capabilities and robustness in distinguishing TB-positive cases, making it a reliable tool for acute TB diagnosis. Conclusion: The multimodal capability of the VLM reduces reliance on radiologists, providing a scalable solution for acute TB screening. Future work will focus on improving the detection of subtle pathologies and addressing dataset biases to enhance its generalizability and application in diverse global healthcare settings.

As free-space optical systems grow in scale and complexity, troubleshooting becomes increasingly time-consuming and, in the case of remote installations, perhaps impractical. An example of a task that is often laborious is the alignment of a high-finesse optical resonator, which is highly sensitive to the mode of the input beam. In this work, we demonstrate how machine learning can be used to achieve autonomous mode-matching of a free-space optical resonator with minimal supervision. Our approach leverages sample-efficient algorithms to reduce data requirements while maintaining a simple architecture for easy deployment. The reinforcement learning scheme that we have developed shows that automation is feasible even in systems prone to drift in experimental parameters, as may well be the case in real-world applications.

The scramjet engine is a key propulsion system for hypersonic vehicles, leveraging supersonic airflow to achieve high specific impulse, making it a promising technology for aerospace applications. Understanding and controlling the complex interactions between fuel injection, turbulent combustion, and aerodynamic effects of compressible flows are crucial for ensuring stable combustion in scramjet engines. However, identifying stable modes in scramjet combustors is often challenging due to limited experimental measurement means and extremely complex spatiotemporal evolution of supersonic turbulent combustion. This work introduces an innovative deep learning framework that combines dimensionality reduction via the Residual Convolutional Neural Network-beta-Variational Autoencoder (Res-CNN-beta-VAE) model with unsupervised clustering (K-means) to identify and analyze dynamical combustion modes in a supersonic combustor. By mapping high-dimensional data of combustion snapshots to a reduced three-dimensional latent space, the Res-CNN-beta-VAE model captures the essential temporal and spatial features of flame behaviors and enables the observation of transitions between combustion states. By analyzing the standard deviation of latent variable trajectories, we introduce a novel method for objectively distinguishing between dynamic transitions, which provides a scalable and expert-independent alternative to traditional classification methods. Besides, the unsupervised K-means clustering approach effectively identifies the complex interplay between the cavity and the jet-wake stabilization mechanisms, offering new insights into the system's behavior across different gas-to-liquid mass flow ratios (GLRs).

An aircraft consists of various cavities including air intake ducts, cockpit, radome, inlet and exhaust of heat exchangers, passage for engine bay/other bay cooling etc. These cavities are prime radar cross-section (RCS) contributors of aircraft. The major such cavity is air intake duct, and it contributes significantly to frontal sector RCS of an aircraft. The RCS reductions of air intake duct is very important to achieve a low RCS (or stealthy) aircraft configuration. In general, radar absorbing materials (RAM) are getting utilized for RCS reduction of air intake duct. It can also be noticed that a large number of fasteners are used for integration of air intake duct with the aircraft structures. The installation of fasteners on RAS may lead to degradation of RCS performance of air intake. However, no such studies are reported in the literature on the impact of rivets on the RCS performance of RAS air intake duct. In this paper, radar absorbing material of thickness 6.25 mm is designed which givens more than -10 dB reflection loss from 4 to 18GHz of frequencies. Next, the effect of rivet installation on these RAS is carried out using three different rivet configurations. The RCS performance of RAS is evaluated for duct of different lengths from 1 to 18GHz of frequencies. In order to see the RCS performance, five different air intake cases are considered The RCS performance with increase in percentage surface area of rivet heads to RAS is reported in detail. At the last, an open-source aircraft CAD model is considered and the RCS performance of RAS air intake with and without rivets is evaluated.

We propose a unified framework based on persistent homology (PH) to characterize both local and global structures in disordered systems. It can simultaneously generate local and global descriptors using the same algorithm and data structure, and has shown to be highly effective and interpretable in predicting particle rearrangements and classifying global phases. We also demonstrated that using a single variable enables a linear SVM to achieve nearly perfect three-phase classification. Inspired by this discovery, we define a non-parametric metric, the Separation Index (SI), which not only achieves this classification without sacrificing significant performance but also establishes a connection between particle environments and the global phase structure. Our methods provide an effective framework for understanding and analyzing the properties of disordered materials, with broad potential applications in materials science and even wider studies of complex systems.