Safely aligning large language models (LLMs) often demands extensive human-labeled preference data, a process that's both costly and time-consuming. While synthetic data offers a promising alternative, current methods frequently rely on complex iterative prompting or auxiliary models. To address this, we introduce Refusal-Aware Adaptive Injection (RAAI), a straightforward, training-free, and model-agnostic framework that repurposes LLM attack techniques. RAAI works by detecting internal refusal signals and adaptively injecting predefined phrases to elicit harmful, yet fluent, completions. Our experiments show RAAI effectively jailbreaks LLMs, increasing the harmful response rate from a baseline of 2.15% to up to 61.04% on average across four benchmarks. Crucially, fine-tuning LLMs with the synthetic data generated by RAAI improves model robustness against harmful prompts while preserving general capabilities on standard tasks like MMLU and ARC. This work highlights how LLM attack methodologies can be reframed as practical tools for scalable and controllable safety alignment.

Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have supported speedup, polymer simulation protocols continue to face significant challenges in the on-demand generation of realistic 3D atomic structures that respect conformational diversity. Generative algorithms for 3D structures of inorganic crystals, bio-polymers, and small molecules exist, but have not addressed synthetic polymers because of challenges in representation and dataset constraints. In this work, we introduce polyGen, the first generative model designed specifically for polymer structures from minimal inputs such as the repeat unit chemistry alone. polyGen combines graph-based encodings with a latent diffusion transformer using positional biased attention for realistic conformation generation. Given the limited dataset of 3,855 DFT-optimized polymer structures, we incorporate joint training with small molecule data to enhance generation quality. We also establish structure matching criteria to benchmark our approach on this novel problem. polyGen overcomes the limitations of traditional crystal structure prediction methods for polymers, successfully generating realistic and diverse linear and branched conformations, with promising performance even on challenging large repeat units. As the first atomic-level proof-of-concept capturing intrinsic polymer flexibility, it marks a new capability in material structure generation.

Residual stresses, which remain within a component after processing, can deteriorate performance. Accurately determining their full-field distributions is essential for optimizing the structural integrity and longevity. However, the experimental effort required for full-field characterization is impractical. Given these challenges, this work proposes a machine learning (ML) based Residual Stress Generator (RSG) to infer full-field stresses from limited measurements. An extensive dataset was initially constructed by performing numerous process simulations with a diverse parameter set. A ML model based on U-Net architecture was then trained to learn the underlying structure through systematic hyperparameter tuning. Then, the model's ability to generate simulated stresses was evaluated, and it was ultimately tested on actual characterization data to validate its effectiveness. The model's prediction of simulated stresses shows that it achieved excellent predictive accuracy and exhibited a significant degree of generalization, indicating that it successfully learnt the latent structure of residual stress distribution. The RSG's performance in predicting experimentally characterized data highlights the feasibility of the proposed approach in providing a comprehensive understanding of residual stress distributions from limited measurements, thereby significantly reducing experimental efforts.

Agentic UAVs represent a new frontier in autonomous aerial intelligence, integrating perception, decision-making, memory, and collaborative planning to operate adaptively in complex, real-world environments. Driven by recent advances in Agentic AI, these systems surpass traditional UAVs by exhibiting goal-driven behavior, contextual reasoning, and interactive autonomy. We provide a comprehensive foundation for understanding the architectural components and enabling technologies that distinguish Agentic UAVs from traditional autonomous UAVs. Furthermore, a detailed comparative analysis highlights advancements in autonomy with AI agents, learning, and mission flexibility. This study explores seven high-impact application domains precision agriculture, construction & mining, disaster response, environmental monitoring, infrastructure inspection, logistics, security, and wildlife conservation, illustrating the broad societal value of agentic aerial intelligence. Furthermore, we identify key challenges in technical constraints, regulatory limitations, and data-model reliability, and we present emerging solutions across hardware innovation, learning architectures, and human-AI interaction. Finally, a future roadmap is proposed, outlining pathways toward self-evolving aerial ecosystems, system-level collaboration, and sustainable, equitable deployments. This survey establishes a foundational framework for the future development, deployment, and governance of agentic aerial systems (Agentic UAVs) across diverse societal and industrial domains.

Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the wide range of computational methods, diverse software ecosystems, and the need for expert knowledge and manual effort for the setup, execution, and validation stages. In this work, we present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. Users can perform tasks such as molecular structure generation, single-point energy, geometry optimization, vibrational analysis, and thermochemistry calculations with methods ranging from tight-binding and machine learning interatomic potentials to density functional theory or wave function theory-based methods. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models like GPT-4o. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables smaller LLM models to match or exceed GPT-4o's performance in specific scenarios.

Accurate prediction of polymer material properties through data-driven approaches greatly accelerates novel material development by reducing redundant experiments and trial-and-error processes. To address this limitation, we propose a novel approach to enhance dataset quality efficiently by integrating multi-algorithm outlier detection with selective re-experimentation of unreliable outlier cases. To demonstrate its general applicability, we report the performance improvements across multiple machine learning models, including Elastic Net, SVR, Random Forest, and TPOT, to predict the three key properties. Our method reliably reduces prediction error (RMSE) and significantly improves accuracy with minimal additional experimental work, requiring only about 5% of the dataset to be re-measured. These findings highlight the importance of data quality enhancement in achieving reliable machine learning applications in polymer science and present a scalable strategy for improving predictive reliability in materials science. Introduction Epoxy adhesives are extensively utilized in a wide range of industries, including automotive, aerospace, and civil engineering, due to their robust adhesion to various substrates, exceptional mechanical properties, and high resistance to heat, corrosion, and chemicals 1-4 . Primarily composed of epoxy resin and hardener (curing agent), epoxy adhesives may incorporate additional additives, such as accelerators and fillers, for modification 5 . Epoxy adhesives are formulated by subjecting their compositions to a curing process, which can occur at room temperature, elevated temperature, or through alternative methods such as exposure to UV light 6 .

Self-localization is an important technology for automating bulldozers. Conventional bulldozer self-localization systems rely on RTK-GNSS (Real Time Kinematic-Global Navigation Satellite Systems). However, RTK-GNSS signals are sometimes lost in certain mining conditions. Therefore, self-localization methods that do not depend on RTK-GNSS are required. In this paper, we propose a machine learning-based self-localization method for bulldozers. The proposed method consists of two steps: estimating local velocities using a machine learning model from internal sensors, and incorporating these estimates into an Extended Kalman Filter (EKF) for global localization. We also created a novel dataset for bulldozer odometry and conducted experiments across various driving scenarios, including slalom, excavation, and driving on slopes. The result demonstrated that the proposed self-localization method suppressed the accumulation of position errors compared to kinematics-based methods, especially when slip occurred. Furthermore, this study showed that bulldozer-specific sensors, such as blade position sensors and hydraulic pressure sensors, contributed to improving self-localization accuracy.

Accurate and reproducible wine-quality assessment is critical for production control yet remains dominated by subjective, labour-intensive tasting panels. We present the first unified benchmark of five ensemble learners (Random Forest, Gradient Boosting, XGBoost, LightGBM, CatBoost) on the canonical Vinho Verde red- and white-wine datasets (1,599 and 4,898 instances, 11 physicochemical attributes). Our leakage-free workflow employs an 80:20 stratified train-test split, five-fold StratifiedGroupKFold within the training set, per-fold standardisation, SMOTE-Tomek resampling, inverse-frequency cost weighting, Optuna hyper-parameter search (120-200 trials per model) and a two-stage feature-selection refit. Final scores on untouched test sets are reported with weighted F1 as the headline metric. Gradient Boosting achieves the highest accuracy (weighted F1 0.693 +/- 0.028 for red and 0.664 +/- 0.016 for white), followed within three percentage points by Random Forest and XGBoost. Limiting each model to its five top-ranked variables lowers dimensionality by 55 percent while reducing weighted F1 by only 2.6 percentage points for red and 3.0 percentage points for white, indicating that alcohol, volatile acidity, sulphates, free SO2 and chlorides capture most predictive signal. Runtime profiling on an EPYC 9K84/H20 node reveals a steep efficiency gradient: Gradient Boosting averages 12 h per five-fold study, XGBoost and LightGBM require 2-3 h, CatBoost 1 h, and Random Forest under 50 min. We therefore recommend Random Forest as the most cost-effective production model, XGBoost and LightGBM as GPU-efficient alternatives, and Gradient Boosting as the accuracy ceiling for offline benchmarking. The fully documented pipeline and metric set provide a reproducible baseline for future work on imbalanced multi-class wine-quality prediction.

The progress of AI systems such as large language models (LLMs) raises increasingly pressing concerns about their safe deployment. This paper examines the value alignment problem for LLMs, arguing that current alignment strategies are fundamentally inadequate to prevent misuse. Despite ongoing efforts to instill norms such as helpfulness, honesty, and harmlessness in LLMs through fine-tuning based on human preferences, they remain vulnerable to adversarial attacks that exploit conflicts between these norms. I argue that this vulnerability reflects a fundamental limitation of existing alignment methods: they reinforce shallow behavioral dispositions rather than endowing LLMs with a genuine capacity for normative deliberation. Drawing from on research in moral psychology, I show how humans' ability to engage in deliberative reasoning enhances their resilience against similar adversarial tactics. LLMs, by contrast, lack a robust capacity to detect and rationally resolve normative conflicts, leaving them susceptible to manipulation; even recent advances in reasoning-focused LLMs have not addressed this vulnerability. This ``shallow alignment'' problem carries significant implications for AI safety and regulation, suggesting that current approaches are insufficient for mitigating potential harms posed by increasingly capable AI systems.

Large language models (LLMs) hold promise for sustainable manufacturing, but often hallucinate industrial codes and emission factors, undermining regulatory and investment decisions. We introduce CircuGraphRAG, a retrieval-augmented generation (RAG) framework that grounds LLMs outputs in a domain-specific knowledge graph for the circular economy. This graph connects 117,380 industrial and waste entities with classification codes and GWP100 emission data, enabling structured multi-hop reasoning. Natural language queries are translated into SPARQL and verified subgraphs are retrieved to ensure accuracy and traceability. Compared with Standalone LLMs and Naive RAG, CircuGraphRAG achieves superior performance in single-hop and multi-hop question answering, with ROUGE-L F1 scores up to 1.0, while baseline scores below 0.08. It also improves efficiency, halving the response time and reducing token usage by 16% in representative tasks. CircuGraphRAG provides fact-checked, regulatory-ready support for circular economy planning, advancing reliable, low-carbon resource decision making.