The oxygen reduction reaction (ORR) catalyst plays a critical role in enhancing fuel cell efficiency, making it a key focus in material science research. However, extracting structured information about ORR catalysts from vast scientific literature remains a significant challenge due to the complexity and diversity of textual data. In this study, we propose a named entity recognition (NER) and relation extraction (RE) approach using DyGIE++ with multiple pre-trained BERT variants, including MatSciBERT and PubMedBERT, to extract ORR catalyst-related information from the scientific literature, which is compiled into a fuel cell corpus for materials informatics (FC-CoMIcs). A comprehensive dataset was constructed manually by identifying 12 critical entities and two relationship types between pairs of the entities. Our methodology involves data annotation, integration, and fine-tuning of transformer-based models to enhance information extraction accuracy. We assess the impact of different BERT variants on extraction performance and investigate the effects of annotation consistency. Experimental evaluations demonstrate that the fine-tuned PubMedBERT model achieves the highest NER F1-score of 82.19% and the MatSciBERT model attains the best RE F1-score of 66.10%. Furthermore, the comparison with human annotators highlights the reliability of fine-tuned models for ORR catalyst extraction, demonstrating their potential for scalable and automated literature analysis. The results indicate that domain-specific BERT models outperform general scientific models like BlueBERT for ORR catalyst extraction.

Uniform and excessive herbicide application in modern agriculture contributes to increased input costs, environmental pollution, and the emergence of herbicide resistant weeds. To address these challenges, we developed a vision guided, AI-driven variable rate sprayer system capable of detecting weed presence, estimating canopy size, and dynamically adjusting nozzle activation in real time. The system integrates lightweight YOLO11n and YOLO11n-seg deep learning models, deployed on an NVIDIA Jetson Orin Nano for onboard inference, and uses an Arduino Uno-based relay interface to control solenoid actuated nozzles based on canopy segmentation results. Indoor trials were conducted using 15 potted Hibiscus rosa sinensis plants of varying canopy sizes to simulate a range of weed patch scenarios. The YOLO11n model achieved a mean average precision (mAP@50) of 0.98, with a precision of 0.99 and a recall close to 1.0. The YOLO11n-seg segmentation model achieved a mAP@50 of 0.48, precision of 0.55, and recall of 0.52. System performance was validated using water sensitive paper, which showed an average spray coverage of 24.22% in zones where canopy was present. An upward trend in mean spray coverage from 16.22% for small canopies to 21.46% and 21.65% for medium and large canopies, respectively, demonstrated the system's capability to adjust spray output based on canopy size in real time. These results highlight the potential of combining real time deep learning with low-cost embedded hardware for selective herbicide application. Future work will focus on expanding the detection capabilities to include three common weed species in South Dakota: water hemp (Amaranthus tuberculatus), kochia (Bassia scoparia), and foxtail (Setaria spp.), followed by further validation in both indoor and field trials within soybean and corn production systems.

As Large Language Models (LLMs) continue to be increasingly applied across various domains, their widespread adoption necessitates rigorous monitoring to prevent unintended negative consequences and ensure robustness. Furthermore, LLMs must be designed to align with human values, like preventing harmful content and ensuring responsible usage. The current automated systems and solutions for monitoring LLMs in production are primarily centered on LLM-specific concerns like hallucination etc, with little consideration given to the requirements of specific use-cases and user preferences. This paper introduces GAF-Guard, a novel agentic framework for LLM governance that places the user, the use-case, and the model itself at the center. The framework is designed to detect and monitor risks associated with the deployment of LLM based applications. The approach models autonomous agents that identify risks, activate risk detection tools, within specific use-cases and facilitate continuous monitoring and reporting to enhance AI safety, and user expectations. The code is available at https://github.com/IBM/risk-atlas-nexus-demos/tree/main/gaf-guard.

Data-driven science and computation have advanced immensely to construct complex functional relationships using trainable parameters. However, efficiently discovering interpretable and accurate closed-form expressions from complex dataset remains a challenge. The article presents a novel approach called Explainable Hierarchical Deep Learning Neural Networks or Ex-HiDeNN that uses an accurate, frugal, fast, separable, and scalable neural architecture with symbolic regression to discover closed-form expressions from limited observation. The article presents the two-step Ex-HiDeNN algorithm with a separability checker embedded in it. The accuracy and efficiency of Ex-HiDeNN are tested on several benchmark problems, including discerning a dynamical system from data, and the outcomes are reported. Ex-HiDeNN generally shows outstanding approximation capability in these benchmarks, producing orders of magnitude smaller errors compared to reference data and traditional symbolic regression. Later, Ex-HiDeNN is applied to three engineering applications: a) discovering a closed-form fatigue equation, b) identification of hardness from micro-indentation test data, and c) discovering the expression for the yield surface with data. In every case, Ex-HiDeNN outperformed the reference methods used in the literature. The proposed method is built upon the foundation and published works of the authors on Hierarchical Deep Learning Neural Network (HiDeNN) and Convolutional HiDeNN. The article also provides a clear idea about the current limitations and future extensions of Ex-HiDeNN.

Recently, a novel two-phase framework named mol-infer for inference of chemical compounds with prescribed abstract structures and desired property values has been proposed. The framework mol-infer is primarily based on using mixed integer linear programming (MILP) to simulate the computational process of machine learning methods and describe the necessary and sufficient conditions to ensure such a chemical graph exists. The existing approaches usually first convert the chemical compounds into handcrafted feature vectors to construct prediction functions, but because of the limit on the kinds of descriptors originated from the need for tractability in the MILP formulation, the learning performances on datasets of some properties are not good enough. A lack of good learning performance can greatly lower the quality of the inferred chemical graphs, and thus improving learning performance is of great importance. On the other hand, graph neural networks (GNN) offer a promising machine learning method to directly utilize the chemical graphs as the input, and many existing GNN-based approaches to the molecular property prediction problem have shown that they can enjoy better learning performances compared to the traditional approaches that are based on feature vectors. In this study, we develop a molecular inference framework based on mol-infer, namely mol-infer-GNN, that utilizes GNN as the learning method while keeping the great flexibility originated from the two-layered model on the abstract structure of the chemical graph to be inferred. We conducted computational experiments on the QM9 dataset to show that our proposed GNN model can obtain satisfying learning performances for some properties despite its simple structure, and can infer small chemical graphs comprising up to 20 non-hydrogen atoms within reasonable computational time.

We present a deep learning approach to extract physical parameters (e.g., mobility, Schottky contact barrier height, defect profiles) of two-dimensional (2D) transistors from electrical measurements, enabling automated parameter extraction and technology computer-aided design (TCAD) fitting. To facilitate this task, we implement a simple data augmentation and pre-training approach by training a secondary neural network to approximate a physics-based device simulator. This method enables high-quality fits after training the neural network on electrical data generated from physics-based simulations of ~500 devices, a factor >40$\times$ fewer than other recent efforts. Consequently, fitting can be achieved by training on physically rigorous TCAD models, including complex geometry, self-consistent transport, and electrostatic effects, and is not limited to computationally inexpensive compact models. We apply our approach to reverse-engineer key parameters from experimental monolayer WS$_2$ transistors, achieving a median coefficient of determination ($R^2$) = 0.99 when fitting measured electrical data. We also demonstrate that this approach generalizes and scales well by reverse-engineering electrical data on high-electron-mobility transistors while fitting 35 parameters simultaneously. To facilitate future research on deep learning approaches for inverse transistor design, we have published our code and sample data sets online.

Proton exchange membrane (PEM) electrolyzers are pivotal for sustainable hydrogen production, yet their long-term performance is hindered by membrane degradation, which poses reliability and safety challenges. Therefore, accurate modeling of this degradation is essential for optimizing durability and performance. To address these concerns, traditional physics-based models have been developed, offering interpretability but requiring numerous parameters that are often difficult to measure and calibrate. Conversely, data-driven approaches, such as machine learning, offer flexibility but may lack physical consistency and generalizability. To address these limitations, this study presents the first application of Physics-Informed Neural Networks (PINNs) to model membrane degradation in PEM electrolyzers. The proposed PINN framework couples two ordinary differential equations, one modeling membrane thinning via a first-order degradation law and another governing the time evolution of the cell voltage under membrane degradation. Results demonstrate that the PINN accurately captures the long-term system's degradation dynamics while preserving physical interpretability with limited noisy data. Consequently, this work introduces a novel hybrid modeling approach for estimating and understanding membrane degradation mechanisms in PEM electrolyzers, offering a foundation for more robust predictive tools in electrochemical system diagnostics.

Recent research has demonstrated that state-of-the-art LLMs and defenses remain susceptible to multi-turn jailbreak attacks. These attacks require only closed-box model access and are often easy to perform manually, posing a significant threat to the safe and secure deployment of LLM-based systems. We study the effectiveness of the Crescendo multi-turn jailbreak at the level of intermediate model representations and find that safety-aligned LMs often represent Crescendo responses as more benign than harmful, especially as the number of conversation turns increases. Our analysis indicates that at each turn, Crescendo prompts tend to keep model outputs in a "benign" region of representation space, effectively tricking the model into fulfilling harmful requests. Further, our results help explain why single-turn jailbreak defenses like circuit breakers are generally ineffective against multi-turn attacks, motivating the development of mitigations that address this generalization gap.

A quantum computer and conventional supercomputer that work together could become an invaluable tool for understanding chemicals. A collaboration between IBM and the Japanese scientific institute RIKEN has now established one path to getting there. Predicting what a molecule will do within a reaction – for instance, as part of a medical treatment or an industrial catalyst – often hinges on understanding its electrons' quantum states. Quantum computers could accelerate the process of computing these states, but in their current form, they are still prone to errors. Conventional supercomputers can catch those mistakes before they become a problem. In a joint statement to New Scientist, Seiji Yunoki and Mitsuhisa Sato at RIKEN said quantum computers can push traditional computers to new capabilities.

Accurate atomistic biomolecular simulations are vital for disease mechanism understanding, drug discovery, and biomaterial design, but existing simulation methods exhibit significant limitations. Classical force fields are efficient but lack accuracy for transition states and fine conformational details critical in many chemical and biological processes. Quantum Mechanics (QM) methods are highly accurate but computationally infeasible for large-scale or long-time simulations. AI-based force fields (AIFFs) aim to achieve QM-level accuracy with efficiency but struggle to balance many-body modeling complexity, accuracy, and speed, often constrained by limited training data and insufficient validation for generalizability. To overcome these challenges, we introduce LiTEN, a novel equivariant neural network with Tensorized Quadrangle Attention (TQA). TQA efficiently models three- and four-body interactions with linear complexity by reparameterizing high-order tensor features via vector operations, avoiding costly spherical harmonics. Building on LiTEN, LiTEN-FF is a robust AIFF foundation model, pre-trained on the extensive nablaDFT dataset for broad chemical generalization and fine-tuned on SPICE for accurate solvated system simulations. LiTEN achieves state-of-the-art (SOTA) performance across most evaluation subsets of rMD17, MD22, and Chignolin, outperforming leading models such as MACE, NequIP, and EquiFormer. LiTEN-FF enables the most comprehensive suite of downstream biomolecular modeling tasks to date, including QM-level conformer searches, geometry optimization, and free energy surface construction, while offering 10x faster inference than MACE-OFF for large biomolecules (~1000 atoms). In summary, we present a physically grounded, highly efficient framework that advances complex biomolecular modeling, providing a versatile foundation for drug discovery and related applications.