Virtual screening plays a critical role in modern drug discovery by enabling the identification of promising candidate molecules for experimental validation. Traditional machine learning methods such, as Support Vector Machines (SVM) and XGBoost, rely on predefined molecular representations, often leading to information loss and potential bias. In contrast, deep learning approaches-particularly Graph Convolutional Networks (GCNs)-offer a more expressive and unbiased alternative by operating directly on molecular graphs. Meanwhile, Large Language Models (LLMs) have recently demonstrated state-of-the-art performance in drug design, thanks to their capacity to capture complex chemical patterns from large-scale data via attention mechanisms. In this paper, we propose a hybrid architecture that integrates GCNs with LLM-derived embeddings to combine localized structural learning with global chemical knowledge. The LLM embeddings can be precomputed and stored in a molecular feature library, removing the need to rerun the LLM during training or inference and thus maintaining computational efficiency. We found that concatenating the LLM embeddings after each GCN layer-rather than only at the final layer-significantly improves performance, enabling deeper integration of global context throughout the network. The resulting model achieves superior results, with an F1-score of (88.8\%), outperforming standalone GCN (87.9%), XGBoost (85.5%), and SVM (85.4%) baselines.

Background: Automated classification of thyroid Fine Needle Aspiration Biopsy (FNAB) images faces challenges in limited data, inter-observer variability, and computational cost. Efficient, interpretable models are crucial for clinical support. Objective: To develop and externally validate a deep learning system for multi-class thyroid FNAB image classification into three key categories directly guiding post-biopsy treatment in Vietnam: Benign (Bethesda II), Indeterminate/Suspicious (BI, III, IV, V), and Malignant (BVI), achieving high diagnostic accuracy with low computational overhead. Methods: Our pipeline features: (1) YOLOv10 cell cluster detection for informative sub-region extraction/noise reduction; (2) curriculum learning sequencing localized crops to full images for multi-scale capture; (3) adaptive lightweight EfficientNetB0 (4M parameters) balancing performance/efficiency; and (4) a Transformer-inspired module for multi-scale/multi-region analysis. External validation used 1,015 independent FNAB images. Results: ThyroidEffi Basic achieved macro F1 of 89.19% and AUCs of 0.98 (Benign), 0.95 (Indeterminate/Suspicious), 0.96 (Malignant) on the internal test set. External validation yielded AUCs of 0.9495 (Benign), 0.7436 (Indeterminate/Suspicious), 0.8396 (Malignant). ThyroidEffi Premium improved macro F1 to 89.77%. Grad-CAM highlighted key diagnostic regions, confirming interpretability. The system processed 1000 cases in 30 seconds, demonstrating feasibility on widely accessible hardware. Conclusions: This work demonstrates that high-accuracy, interpretable thyroid FNAB image classification is achievable with minimal computational demands.

Reinforcement learning has been shown to improve the performance of large language models. However, traditional approaches like RLHF or RLAIF treat the problem as single-step. As focus shifts toward more complex reasoning and agentic tasks, language models must take multiple steps of text generation, reasoning and environment interaction before generating a solution. We propose a synthetic data generation and RL methodology targeting multi-step optimization scenarios. This approach, called Step-Wise Reinforcement Learning (SWiRL), iteratively generates multi-step reasoning and tool use data, and then learns from that data. It employs a simple step-wise decomposition that breaks each multi-step trajectory into multiple sub-trajectories corresponding to each action by the original model. It then applies synthetic data filtering and RL optimization on these sub-trajectories. We evaluated SWiRL on a number of multi-step tool use, question answering, and mathematical reasoning tasks. Our experiments show that SWiRL outperforms baseline approaches by 21.5%, 12.3%, 14.8%, 11.1%, and 15.3% in relative accuracy on GSM8K, HotPotQA, CofCA, MuSiQue, and BeerQA, respectively. Excitingly, the approach exhibits generalization across tasks: for example, training only on HotPotQA (text question-answering) improves zero-shot performance on GSM8K (a math dataset) by a relative 16.9%.

Instance segmentation plays a pivotal role in medical image analysis by enabling precise localization and delineation of lesions, tumors, and anatomical structures. Although deep learning models such as Mask R-CNN and BlendMask have achieved remarkable progress, their application in high-risk medical scenarios remains constrained by confidence calibration issues, which may lead to misdiagnosis. To address this challenge, we propose a robust quality control framework based on conformal prediction theory. This framework innovatively constructs a risk-aware dynamic threshold mechanism that adaptively adjusts segmentation decision boundaries according to clinical requirements.Specifically, we design a \textbf{calibration-aware loss function} that dynamically tunes the segmentation threshold based on a user-defined risk level $α$. Utilizing exchangeable calibration data, this method ensures that the expected FNR or FDR on test data remains below $α$ with high probability. The framework maintains compatibility with mainstream segmentation models (e.g., Mask R-CNN, BlendMask+ResNet-50-FPN) and datasets (PASCAL VOC format) without requiring architectural modifications. Empirical results demonstrate that we rigorously bound the FDR metric marginally over the test set via our developed calibration framework.

Protein-protein interaction (PPI) prediction plays a pivotal role in deciphering cellular functions and disease mechanisms. To address the limitations of traditional experimental methods and existing computational approaches in cross-modal feature fusion and false-negative suppression, we propose SCMPPI-a novel supervised contrastive multimodal framework. By effectively integrating sequence-based features (AAC, DPC, ESMC-CKSAAP) with network topology (Node2Vec embeddings) and incorporating an enhanced contrastive learning strategy with negative sample filtering, SCMPPI achieves superior prediction performance. Extensive experiments on eight benchmark datasets demonstrate its state-of-the-art accuracy(98.13%) and AUC(99.69%), along with excellent cross-species generalization (AUC>99%). Successful applications in CD9 networks, Wnt pathway analysis, and cancer-specific networks further highlight its potential for disease target discovery, establishing SCMPPI as a powerful tool for multimodal biological data analysis.

In the United States alone accidental home deaths exceed 128,000 per year. Our work aims to enable home robots who respond to emergency scenarios in the home, preventing injuries and deaths. We introduce a new dataset of household emergencies based in the ThreeDWorld simulator. Each scenario in our dataset begins with an instantaneous or periodic sound which may or may not be an emergency. The agent must navigate the multi-room home scene using prior observations, alongside audio signals and images from the simulator, to determine if there is an emergency or not. In addition to our new dataset, we present a modular approach for localizing and identifying potential home emergencies. Underpinning our approach is a novel probabilistic dynamic scene graph (P-DSG), where our key insight is that graph nodes corresponding to agents can be represented with a probabilistic edge. This edge, when refined using Bayesian inference, enables efficient and effective localization of agents in the scene. We also utilize multi-modal vision-language models (VLMs) as a component in our approach, determining object traits (e.g. flammability) and identifying emergencies. We present a demonstration of our method completing a real-world version of our task on a consumer robot, showing the transferability of both our task and our method. Our dataset will be released to the public upon this papers publication.

This important role has led researchers to develop various methods for gathering information about brain activity, resulting in significant advancements in medical signal and image acquisition systems [2]. Among these advancements are functional neuroimaging techniques, such as functional magnetic resonance imaging, magnetoencephalography (MEG), positron emission tomography (PET), and electroencephalography [2]. Among these techniques, electroencephalography stands out due to three key advantages: it is a non-invasive method that allows data generation from any individual, has excellent temporal resolution--effectively capturing events occurring within milliseconds--and is relatively cost-effective compared to other examinations [3]. Electroencephalography monitors the brain's electrical activity through electrodes placed on the scalp, and the resulting data, known as the electroencephalogram (EEG), consists of a time series of electrical potentials that reflect neurological activity [4]. The EEG signal is widely used in the field of neuroscience and has the potential to advance brain-computer interfaces [5], facilitate emotion detection [6], enable classification of sleep stages [7] and help clinicians and researchers in identifying brain diseases, including but not limited to Alzheimer's disease [8], dyslexia [9], schizophrenia [10], Creutzfeldt-Jakob disease [11] and cognitive impairment [12]. Epilepsy, for example, is a neurological disorder characterized by abnormal brain activity that can lead to seizures, unusual behaviors, or even loss of consciousness.

When implementing prediction models for high-stakes real-world applications such as medicine, finance, and autonomous systems, quantifying prediction uncertainty is critical for effective risk management. Traditional approaches to uncertainty quantification, such as confidence and prediction intervals, provide probability coverage guarantees for the expected outcomes $f(\boldsymbol{x})$ or the realized outcomes $f(\boldsymbol{x})+\epsilon$. Instead, this paper introduces a novel, model-agnostic framework for quantifying uncertainty in continuous and binary outcomes using confidence sets for outcome excursions, where the goal is to identify a subset of the feature space where the expected or realized outcome exceeds a specific value. The proposed method constructs data-dependent inner and outer confidence sets that aim to contain the true feature subset for which the expected or realized outcomes of these features exceed a specified threshold. We establish theoretical guarantees for the probability that these confidence sets contain the true feature subset, both asymptotically and for finite sample sizes. The framework is validated through simulations and applied to real-world datasets, demonstrating its utility in contexts such as housing price prediction and time to sepsis diagnosis in healthcare. This approach provides a unified method for uncertainty quantification that is broadly applicable across various continuous and binary prediction models.

Empirical inference attacks are a popular approach for evaluating the privacy risk of data release mechanisms in practice. While an active attack literature exists to evaluate machine learning models or synthetic data release, we currently lack comparable methods for fixed aggregate statistics, in particular when only a limited number of statistics are released. We here propose an inference attack framework against fixed aggregate statistics and an attribute inference attack called DeSIA. We instantiate DeSIA against the U.S. Census PPMF dataset and show it to strongly outperform reconstruction-based attacks. In particular, we show DeSIA to be highly effective at identifying vulnerable users, achieving a true positive rate of 0.14 at a false positive rate of $10^{-3}$. We then show DeSIA to perform well against users whose attributes cannot be verified and when varying the number of aggregate statistics and level of noise addition. We also perform an extensive ablation study of DeSIA and show how DeSIA can be successfully adapted to the membership inference task. Overall, our results show that aggregation alone is not sufficient to protect privacy, even when a relatively small number of aggregates are being released, and emphasize the need for formal privacy mechanisms and testing before aggregate statistics are released.

Despite the transformative impact of Artificial Intelligence (AI) across various sectors, cyber security continues to rely on traditional static and dynamic analysis tools, hampered by high false positive rates and superficial code comprehension. While generative AI offers promising automation capabilities for software development, leveraging Large Language Models (LLMs) for vulnerability detection presents unique challenges. This paper explores the potential and limitations of LLMs in identifying vulnerabilities, acknowledging inherent weaknesses such as hallucinations, limited context length, and knowledge cut-offs. Previous attempts employing machine learning models for vulnerability detection have proven ineffective due to limited real-world applicability, feature engineering challenges, lack of contextual understanding, and the complexities of training models to keep pace with the evolving threat landscape. Therefore, we propose a robust AI-driven approach focused on mitigating these limitations and ensuring the quality and reliability of LLM based vulnerability detection. Through innovative methodologies combining Retrieval-Augmented Generation (RAG) and Mixtureof-Agents (MoA), this research seeks to leverage the strengths of LLMs while addressing their weaknesses, ultimately paving the way for dependable and efficient AI-powered solutions in securing the ever-evolving software landscape.