The task here is to predict the toxicological activity of chemical compounds based on the Tox21 dataset, a benchmark in computational toxicology. After a domain-specific overview of chemical toxicity, we discuss current computational strategies, focusing on machine learning and deep learning. Several architectures are compared in terms of performance, robustness, and interpretability. This research introduces a novel image-based pipeline based on DenseNet121, which processes 2D graphical representations of chemical structures. Additionally, we employ Grad-CAM visualizations, an explainable AI technique, to interpret the model's predictions and highlight molecular regions contributing to toxicity classification. The proposed architecture achieves competitive results compared to traditional models, demonstrating the potential of deep convolutional networks in cheminformatics. Our findings emphasize the value of combining image-based representations with explainable AI methods to improve both predictive accuracy and model transparency in toxicology.

How can large language models (LLMs) serve users with varying preferences that may conflict across cultural, political, or other dimensions? To advance this challenge, this paper establishes four key results. First, we demonstrate, through a large-scale multilingual human study with representative samples from five countries (N=15,000), that humans exhibit significantly more variation in preferences than the responses of 21 state-of-the-art LLMs. Second, we show that existing methods for preference dataset collection are insufficient for learning the diversity of human preferences even along two of the most salient dimensions of variability in global values, due to the underlying homogeneity of candidate responses. Third, we argue that this motivates the need for negatively-correlated sampling when generating candidate sets, and we show that simple prompt-based techniques for doing so significantly enhance the performance of alignment methods in learning heterogeneous preferences. Fourth, based on this novel candidate sampling approach, we collect and open-source Community Alignment, the largest and most representative multilingual and multi-turn preference dataset to date, featuring almost 200,000 comparisons from annotators spanning five countries. We hope that the Community Alignment dataset will be a valuable resource for improving the effectiveness of LLMs for a diverse global population.

Survival International's new report illustrates the dangers they face--and their resilience. This photo of an Awa Guajá couple was taken only five days before their first contact with outsiders in 1992. Breakthroughs, discoveries, and DIY tips sent every weekday. Half of the world's remaining uncontacted Indigenous groups may disappear within a decade without concerted conservation efforts . The dire assessment is detailed in a new report published on October 27 by the nonprofit advocacy group Survival International, and is based on years of field research, interviews, and information gathering expeditions.

Increased defense spending is a boon for Germany's ailing industrial sector. Numerous companies, even those with no previous military experience, are now hoping to get in on the act. Visiting the works of Ilsenburger Grobblech GmbH is like taking a trip back in time. Way back in the 16th century, copper used to be produced at this site in the northern Harz Mountains, not far from eastern Germany' tallest peak, the Brocken. Today, slabs of steel up to 35 centimeters thick are piled up in front of the factory halls, delivered from the blast furnaces and converters of parent company Salzgitter, less than an hour's drive away. What is happening behind the factory walls, though, is part of a new hype that has gripped Germany's crisis-ridden industrial sector. A hype which many are hoping will be enough to revive it.

Mobile robotic chemists are a fast growing trend in the field of chemistry and materials research. However, so far these mobile robots lack workflow awareness skills. This poses the risk that even a small anomaly, such as an improperly capped sample vial could disrupt the entire workflow. This wastes time, and resources, and could pose risks to human researchers, such as exposure to toxic materials. Existing perception mechanisms can be used to predict anomalies but they often generate excessive false positives. This may halt workflow execution unnecessarily, requiring researchers to intervene and to resume the workflow when no problem actually exists, negating the benefits of autonomous operation. To address this problem, we propose PREVENT a system comprising navigation and manipulation skills based on a multimodal Behavior Tree (BT) approach that can be integrated into existing software architectures with minimal modifications. Our approach involves a hierarchical perception mechanism that exploits AI techniques and sensory feedback through Dexterous Vision and Navigational Vision cameras and an IoT gas sensor module for execution-related decision-making. Experimental evaluations show that the proposed approach is comparatively efficient and completely avoids both false negatives and false positives when tested in simulated risk scenarios within our robotic chemistry workflow. The results also show that the proposed multi-modal perception skills achieved deployment accuracies that were higher than the average of the corresponding uni-modal skills, both for navigation and for manipulation.

The Meteorology is a field where huge amounts of data are generated, mainly collected by sensors at weather stations, where different variables can be measured. Those data have some particularities such as high volume and dimensionality, the frequent existence of missing values in some stations, and the high correlation between collected variables. In this regard, it is crucial to make use of Big Data and Data Mining techniques to deal with those data and extract useful knowledge from them that can be used, for instance, to predict weather phenomena. In this paper, we propose a visual big data system that is designed to deal with high amounts of weather-related data and lets the user analyze those data to perform predictive tasks over the considered variables (temperature and rainfall). The proposed system collects open data and loads them onto a local NoSQL database fusing them at different levels of temporal and spatial aggregation in order to perform a predictive analysis using univariate and multivariate approaches as well as forecasting based on training data from neighbor stations in cases with high rates of missing values. The system has been assessed in terms of usability and predictive performance, obtaining an overall normalized mean squared error value of 0.00013, and an overall directional symmetry value of nearly 0.84. Our system has been rated positively by a group of experts in the area (all aspects of the system except graphic desing were rated 3 or above in a 1-5 scale). The promising preliminary results obtained demonstrate the validity of our system and invite us to keep working on this area.

Timely assessment of integrity of structures after seismic events is crucial for public safety and emergency response. This study focuses on assessing the structural damage conditions using deep learning methods to detect exposed steel reinforcement in concrete buildings and bridges after large earthquakes. Steel bars are typically exposed after concrete spalling or large flexural or shear cracks. The amount and distribution of exposed steel reinforcement is an indication of structural damage and degradation. To automatically detect exposed steel bars, new datasets of images collected after the 2023 Turkey Earthquakes were labeled to represent a wide variety of damaged concrete structures. The proposed method builds upon a deep learning framework, enhanced with fine-tuning, data augmentation, and testing on public datasets. An automated classification framework is developed that can be used to identify inside/outside buildings and structural components. Then, a YOLOv11 (You Only Look Once) model is trained to detect cracking and spalling damage and exposed bars. Another YOLO model is finetuned to distinguish different categories of structural damage levels. All these trained models are used to create a hybrid framework to automatically and reliably determine the damage levels from input images. This research demonstrates that rapid and automated damage detection following disasters is achievable across diverse damage contexts by utilizing image data collection, annotation, and deep learning approaches.

Since the advent of various pre-trained large language models, extracting structured knowledge from scientific text has experienced a revolutionary change compared with traditional machine learning or natural language processing techniques. Despite these advances, accessible automated tools that allow users to construct, validate, and visualise datasets from scientific literature extraction remain scarce. We therefore developed ComProScanner, an autonomous multi-agent platform that facilitates the extraction, validation, classification, and visualisation of machine-readable chemical compositions and properties, integrated with synthesis data from journal articles for comprehensive database creation. We evaluated our framework using 100 journal articles against 10 different LLMs, including both open-source and proprietary models, to extract highly complex compositions associated with ceramic piezoelectric materials and corresponding piezoelectric strain coefficients (d33), motivated by the lack of a large dataset for such materials. DeepSeek-V3-0324 outperformed all models with a significant overall accuracy of 0.82. This framework provides a simple, user-friendly, readily-usable package for extracting highly complex experimental data buried in the literature to build machine learning or deep learning datasets.

Three Chinese nationals have been arrested in Georgia on suspicion of attempting to illegally purchase 2kg of uranium. Lasha Maghradze, deputy head of the nation's State Security Service (SSG), told a news briefing the group planned to pay $400,000 (£300,570) for the nuclear material in the capital, Tblisi, before transporting it to China via Russia. The alleged plot was unearthed by intelligence agents while one member of the group was attempting to buy the radioactive substance on the black market, he said. The three pleaded not guilty at a court in Tblisi and have been placed in custody to prevent them fleeing the country, according to public broadcaster Georgia Today. They face up to five years in prison under a provision of Georgia's criminal code banning the purchasing of nuclear material.

The implicit solvent approach offers a computationally efficient framework to model solvation effects in molecular simulations. However, its accuracy often falls short compared to explicit solvent models, limiting its use in precise thermodynamic calculations. Recent advancements in machine learning (ML) present an opportunity to overcome these limitations by leveraging neural networks to develop more precise implicit solvent potentials for diverse applications. A major drawback of current ML-based methods is their reliance on force-matching alone, which can lead to energy predictions that differ by an arbitrary constant and are therefore unsuitable for absolute free energy comparisons. Here, we introduce a novel methodology with a graph neural network (GNN)-based implicit solvent model, dubbed Lambda Solvation Neural Network (LSNN). In addition to force-matching, this network was trained to match the derivatives of alchemical variables, ensuring that solvation free energies can be meaningfully compared across chemical species.. Trained on a dataset of approximately 300,000 small molecules, LSNN achieves free energy predictions with accuracy comparable to explicit-solvent alchemical simulations, while offering a computational speedup and establishing a foundational framework for future applications in drug discovery.