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.

Active learning (AL) is for optimizing the selection of unlabeled data for annotation (labeling), aiming to enhance model performance while minimizing labeling effort. The key question in AL is which unlabeled data should be selected for annotation. Existing deep AL methods arguably suffer from bias incurred by clabeled data, which takes a much lower percentage than unlabeled data in AL context. We observe that such an issue is severe in different types of data, such as vision and non-vision data. To address this issue, we propose a novel method, namely Manifold-Preserving Trajectory Sampling (MPTS), aiming to enforce the feature space learned from labeled data to represent a more accurate manifold. By doing so, we expect to effectively correct the bias incurred by labeled data, which can cause a biased selection of unlabeled data. Despite its focus on manifold, the proposed method can be conveniently implemented by performing distribution mapping with MMD (Maximum Mean Discrepancies). Extensive experiments on various vision and non-vision benchmark datasets demonstrate the superiority of our method. Our source code can be found here.

Automated Machine Learning (AutoML) has simplified complex ML processes such as data pre-processing, model selection, and hyper-parameter searching. However, traditional AutoML frameworks focus solely on discriminative tasks, often falling short in tackling AutoML for generative models. Additionally, these frameworks lack interpretability and user engagement during the training process, primarily due to the absence of human-centered design. It leads to a lack of transparency in final decision-making and limited user control, potentially reducing trust and adoption of AutoML methods. To address these limitations, we introduce UniAutoML, a human-centered AutoML framework that leverages Large Language Models (LLMs) to unify AutoML for both discriminative (e.g., Transformers and CNNs for classification or regression tasks) and generative tasks (e.g., fine-tuning diffusion models or LLMs). The human-centered design of UniAutoML innovatively features a conversational user interface (CUI) that facilitates natural language interactions, providing users with real-time guidance, feedback, and progress updates for better interpretability. This design enhances transparency and user control throughout the AutoML training process, allowing users to seamlessly break down or modify the model being trained. To mitigate potential risks associated with LLM generated content, UniAutoML incorporates a safety guardline that filters inputs and censors outputs. We evaluated UniAutoML's performance and usability through experiments on eight diverse datasets and user studies involving 25 participants, demonstrating that UniAutoML not only enhances performance but also improves user control and trust. Our human-centered design bridges the gap between AutoML capabilities and user understanding, making ML more accessible to a broader audience.

In the dynamic realms of machine learning and deep learning, the robustness and reliability of models are paramount, especially in critical real-world applications. A fundamental challenge in this sphere is managing Out-of-Distribution (OOD) samples, significantly increasing the risks of model misclassification and uncertainty. Our work addresses this challenge by enhancing the detection and management of OOD samples in neural networks. We introduce OOD-R (Out-of-Distribution-Rectified), a meticulously curated collection of open-source datasets with enhanced noise reduction properties. In-Distribution (ID) noise in existing OOD datasets can lead to inaccurate evaluation of detection algorithms. Recognizing this, OOD-R incorporates noise filtering technologies to refine the datasets, ensuring a more accurate and reliable evaluation of OOD detection algorithms. This approach not only improves the overall quality of data but also aids in better distinguishing between OOD and ID samples, resulting in up to a 2.5\% improvement in model accuracy and a minimum 3.2\% reduction in false positives. Furthermore, we present ActFun, an innovative method that fine-tunes the model's response to diverse inputs, thereby improving the stability of feature extraction and minimizing specificity issues. ActFun addresses the common problem of model overconfidence in OOD detection by strategically reducing the influence of hidden units, which enhances the model's capability to estimate OOD uncertainty more accurately. Implementing ActFun in the OOD-R dataset has led to significant performance enhancements, including an 18.42\% increase in AUROC of the GradNorm method and a 16.93\% decrease in FPR95 of the Energy method. Overall, our research not only advances the methodologies in OOD detection but also emphasizes the importance of dataset integrity for accurate algorithm evaluation.