Nuclear Magnetic Resonance (NMR) spectroscopy is a cornerstone technique for determining the structures of small molecules and is especially critical in the discovery of novel natural products and clinical therapeutics. Yet, interpreting NMR spectra remains a time-consuming, manual process requiring extensive domain expertise. We introduce ChefNMR (CHemical Elucidation From NMR), an end-to-end framework that directly predicts an unknown molecule's structure solely from its 1D NMR spectra and chemical formula. We frame structure elucidation as conditional generation from an atomic diffusion model built on a non-equivariant transformer architecture. To model the complex chemical groups found in natural products, we generated a dataset of simulated 1D NMR spectra for over 111,000 natural products. ChefNMR predicts the structures of challenging natural product compounds with an unsurpassed accuracy of over 65%. This work takes a significant step toward solving the grand challenge of automating small-molecule structure elucidation and highlights the potential of deep learning in accelerating molecular discovery. Code is available at https://github.com/ml-struct-bio/chefnmr.

Unified Multimodal Generative Models (UMGMs) unify visual understanding and image generation within a single autoregressive framework. However, their ability to continually learn new tasks is severely hindered by catastrophic forgetting, both within a modality (intra-modal) and across modalities (inter-modal). While intra-modal forgetting has been studied in prior continual learning (CL) work, inter-modal forgetting remains largely unexplored. In this paper, we identify and empirically validate this phenomenon in UMGMs and provide a theoretical explanation rooted in gradient conflict between modalities. To address both intra- and inter-modal forgetting, we propose Modality-Decoupled Experts (MoDE), a lightweight and scalable architecture that isolates modality-specific updates to mitigate the gradient conflict and leverages knowledge distillation to prevent catastrophic forgetting and preserve pre-trained capabilities. Unlike previous CL methods that remain modality-coupled and suffer from modality gradient conflict, MoDE explicitly decouples modalities to prevent interference. Experiments across diverse benchmarks demonstrate that MoDE significantly mitigates both inter- and intra-modal forgetting, outperforming prior CL baselines in unified multimodal generation settings. Codes will be publicly available: https://github.com/Christina200/MoDE-official.git

Reliable real-time analysis of sensor data is essential for structural health monitoring (SHM) of high-value assets, yet a major challenge is to obtain spatially resolved full-field aleatoric and epistemic uncertainties for trustworthy decision-making. We present an integrated SHM framework that combines principal component analysis (PCA), a Bayesian neural network (BNN), and Hamiltonian Monte Carlo (HMC) inference, mapping sparse strain gauge measurements onto leading PCA modes to reconstruct full-field strain distributions with uncertainty quantification. The framework was validated through cyclic four-point bending tests on carbon fiber reinforced polymer (CFRP) specimens with varying crack lengths, achieving accurate strain field reconstruction (R squared value > 0.9) while simultaneously producing real-time uncertainty fields. A key contribution is that the BNN yields robust full-field strain reconstructions from noisy experimental data with crack-induced strain singularities, while also providing explicit representations of two complementary uncertainty fields. Considered jointly in full-field form, the aleatoric and epistemic uncertainty fields make it possible to diagnose at a local level, whether low-confidence regions are driven by data-inherent issues or by model-related limitations, thereby supporting reliable decision-making. Collectively, the results demonstrate that the proposed framework advances SHM toward trustworthy digital twin deployment and risk-aware structural diagnostics.

Effective performance prediction and timely anoma ly detection are paramount to ensuring the long - te rm efficiency, reliability, and economic viability of these systems. Traditional monitoring methods, often based on simple thresho lds or statistical rules, frequently fail to account for the complex interplay of environmental and operational variables that affect PV performance. These methods may lead to high rates of false positives or, more critically, miss subtle but significant a nomalies that can indicate underlying system faults. To overcome these limitations, advanced data - drive n approaches are essential. Machine learning and deep learning models have shown promise in this field, offering the ability to learn complex, non - linear relationships from vast datasets.

Single-cell RNA sequencing (scRNA-seq) is essential for decoding tumor heterogeneity. However, pan-cancer research still faces two key challenges: learning discriminative and efficient single-cell representations, and establishing a comprehensive evaluation benchmark. In this paper, we introduce PanFoMa, a lightweight hybrid neural network that combines the strengths of Transformers and state-space models to achieve a balance between performance and efficiency. PanFoMa consists of a front-end local-context encoder with shared self-attention layers to capture complex, order-independent gene interactions; and a back-end global sequential feature decoder that efficiently integrates global context using a linear-time state-space model. This modular design preserves the expressive power of Transformers while leveraging the scalability of Mamba to enable transcriptome modeling, effectively capturing both local and global regulatory signals. To enable robust evaluation, we also construct a large-scale pan-cancer single-cell benchmark, PanFoMaBench, containing over 3.5 million high-quality cells across 33 cancer subtypes, curated through a rigorous preprocessing pipeline. Experimental results show that PanFoMa outperforms state-of-the-art models on our pan-cancer benchmark (+4.0\%) and across multiple public tasks, including cell type annotation (+7.4\%), batch integration (+4.0\%) and multi-omics integration (+3.1\%). The code is available at https://github.com/Xiaoshui-Huang/PanFoMa.

Loss of lung function in cystic fibrosis (CF) occurs progressively, punctuated by acute pulmonary exacerbations (PEx) in which abrupt declines in lung function are not fully recovered. A key component of CF management over the past half century has been the treatment of PEx to slow lung function decline. This has been credited with improvements in survival for people with CF (PwCF), but there is no consensus on the optimal approach to PEx management. BEAT-CF (Bayesian evidence-adaptive treatment of CF) was established to build an evidence-informed knowledge base for CF management. The BEAT-CF causal model is a directed acyclic graph (DAG) and Bayesian network (BN) for PEx that aims to inform the design and analysis of clinical trials comparing the effectiveness of alternative approaches to PEx management. The causal model describes relationships between background risk factors, treatments, and pathogen colonisation of the airways that affect the outcome of an individual PEx episode. The key factors, outcomes, and causal relationships were elicited from CF clinical experts and together represent current expert understanding of the pathophysiology of a PEx episode, guiding the design of data collection and studies and enabling causal inference. Here, we present the DAG that documents this understanding, along with the processes used in its development, providing transparency around our trial design and study processes, as well as a reusable framework for others.

The advance of Large Language Models (LLMs) has greatly stimulated research interest in developing multi-modal LLM (MLLM)-based visual anomaly detection (VAD) algorithms that can be deployed in complex environments. The challenge is that in these complex environments, the anomalies are sometimes highly contextual and also ambiguous, and thereby, uncertainty quantification (UQ) is a crucial capacity for an MLLM-based VAD system to succeed. In this paper, we introduce our UQ-supported MLLM-based VAD framework called ALARM. ALARM integrates UQ with quality-assurance techniques like reasoning chain, self-reflection, and MLLM ensemble for robust and accurate performance and is designed based on a rigorous probabilistic inference pipeline and computational process. Extensive empirical evaluations are conducted using the real-world smart-home benchmark data and wound image classification data, which shows ALARM's superior performance and its generic applicability across different domains for reliable decision-making.

Retrieval-Augmented Generation (RAG) and Supervised Finetuning (SFT) have become the predominant paradigms for equipping Large Language Models (LLMs) with external knowledge for diverse, knowledge-intensive tasks. However, while such knowledge injection improves performance, it also exposes new attack surfaces. Membership Inference Attacks (MIAs), which aim to determine whether a given data sample was included in a model's training set, pose serious threats to privacy and trust in sensitive domains. To this end, we first systematically evaluate the vulnerability of RAG- and SFT-based LLMs to various MIAs. Then, to address the privacy risk, we further introduce a novel, model-agnostic defense framework, Ensemble Privacy Defense (EPD), which aggregates and evaluates the outputs of a knowledge-injected LLM, a base LLM, and a dedicated judge model to enhance resistance against MIAs. Comprehensive experiments show that, on average, EPD reduces MIA success by up to 27.8\% for SFT and 526.3\% for RAG compared to inference-time baseline, while maintaining answer quality.

Graph Neural Networks (GNNs) have become indispensable in critical domains such as drug discovery, social network analysis, and recommendation systems, yet their black-box nature hinders deployment in scenarios requiring transparency and accountability. While Shapley value-based methods offer mathematically principled explanations by quantifying each component's contribution to predictions, computing exact values requires evaluating $2^n$ coalitions (or aggregating over $n!$ permutations), which is intractable for real-world graphs. Existing approximation strategies sacrifice either fidelity or efficiency, limiting their practical utility. We introduce QGShap, a quantum computing approach that leverages amplitude amplification to achieve quadratic speedups in coalition evaluation while maintaining exact Shapley computation. Unlike classical sampling or surrogate methods, our approach provides fully faithful explanations without approximation trade-offs for tractable graph sizes. We conduct empirical evaluations on synthetic graph datasets, demonstrating that QGShap achieves consistently high fidelity and explanation accuracy, matching or exceeding the performance of classical methods across all evaluation metrics. These results collectively demonstrate that QGShap not only preserves exact Shapley faithfulness but also delivers interpretable, stable, and structurally consistent explanations that align with the underlying graph reasoning of GNNs. The implementation of QGShap is available at https://github.com/smlab-niser/qgshap.

Abstract--The integration of large language models (LLMs) into healthcare IoT systems promises faster decisions and improved medical support. LLMs are also deployed as multi-agent teams to assist AI doctors by debating, voting, or advising on decisions. However, when multiple assistant agents interact, coordinated adversaries can collude to create false consensus, pushing an AI doctor toward harmful prescriptions. We develop an experimental framework with scripted and unscripted doctor agents, adversarial assistants, and a verifier agent that checks decisions against clinical guidelines. Using 50 representative clinical questions, we find that collusion drives the Attack Success Rate (ASR) and Harmful Recommendation Rates (HRR) up to 100% in unprotected systems. This work provides the first systematic evidence of collusion risk in AI healthcare and demonstrates a practical, lightweight defence that ensures guideline fidelity. Artificial intelligence (AI) is increasingly integrated into healthcare IoT systems, supporting tasks such as remote patient monitoring, diagnosis, and treatment recommendations. In this setting, ensuring the security and trustworthiness of AI decisions is critical, since medical errors caused by unsafe recommendations can severely harm patients [1]. However, AI doctors and LLM-based clinical decision agents face multiple vulnerabilities.