Accurate prediction of CB2 receptor ligand activity is pivotal for advancing drug discovery targeting this receptor, which is implicated in inflammation, pain management, and neurodegenerative conditions. Although conventional machine learning and deep learning techniques have shown promise, their limited interpretability remains a significant barrier to rational drug design. In this work, we introduce CB2former, a framework that combines a Graph Convolutional Network with a Transformer architecture to predict CB2 receptor ligand activity. By leveraging the Transformer's self attention mechanism alongside the GCN's structural learning capability, CB2former not only enhances predictive performance but also offers insights into the molecular features underlying receptor activity. We benchmark CB2former against diverse baseline models including Random Forest, Support Vector Machine, K Nearest Neighbors, Gradient Boosting, Extreme Gradient Boosting, Multilayer Perceptron, Convolutional Neural Network, and Recurrent Neural Network and demonstrate its superior performance with an R squared of 0.685, an RMSE of 0.675, and an AUC of 0.940. Moreover, attention weight analysis reveals key molecular substructures influencing CB2 receptor activity, underscoring the model's potential as an interpretable AI tool for drug discovery. This ability to pinpoint critical molecular motifs can streamline virtual screening, guide lead optimization, and expedite therapeutic development. Overall, our results showcase the transformative potential of advanced AI approaches exemplified by CB2former in delivering both accurate predictions and actionable molecular insights, thus fostering interdisciplinary collaboration and innovation in drug discovery.

Segment Anything Model (SAM) has demonstrated impressive zero-shot segmentation capabilities across natural image domains, but it struggles to generalize to the unique challenges of remote sensing data, such as complex terrain, multi-scale objects, and temporal dynamics. In this paper, we introduce TASAM, a terrain and temporally-aware extension of SAM designed specifically for high-resolution remote sensing image segmentation. TASAM integrates three lightweight yet effective modules: a terrain-aware adapter that injects elevation priors, a temporal prompt generator that captures land-cover changes over time, and a multi-scale fusion strategy that enhances fine-grained object delineation. Without retraining the SAM backbone, our approach achieves substantial performance gains across three remote sensing benchmarks-LoveDA, iSAID, and WHU-CD-outperforming both zero-shot SAM and task-specific models with minimal computational overhead. Our results highlight the value of domain-adaptive augmentation for foundation models and offer a scalable path toward more robust geospatial segmentation.

Uncertainty estimation is at the core of Active Learning (AL). Most existing methods resort to complex auxiliary models and advanced training fashions to estimate uncertainty for unlabeled data. These models need special design and hence are difficult to train especially for domain tasks, such as Cryo-Electron Tomography (cryo-ET) classification in computational biology. To address this challenge, we propose a novel method using knowledge transfer to boost uncertainty estimation in AL. Specifically, we exploit the teacher-student mode where the teacher is the task model in AL and the student is an auxiliary model that learns from the teacher. We train the two models simultaneously in each AL cycle and adopt a certain distance between the model outputs to measure uncertainty for unlabeled data. The student model is task-agnostic and does not rely on special training fashions (e.g. adversarial), making our method suitable for various tasks. More importantly, we demonstrate that data uncertainty is not tied to concrete value of task loss but closely related to the upper-bound of task loss. We conduct extensive experiments to validate the proposed method on classical computer vision tasks and cryo-ET challenges. The results demonstrate its efficacy and efficiency.