Graph Neural Networks embedded into Margules model for vapor-liquid equilibria prediction Edgar Ivan Sanchez Medina a,, Kai Sundmacher a,b a Process Systems Engineering, Max Planck Institute for Dynamics of Complex Technical Systems, Sandtorstraße 1, Magdeburg, 39106, Saxony-Anhalt, Germany b Chair for Process Systems Engineering, Otto-von-Guericke University, Universit atsplatz 2, Magdeburg, 39106, Saxony-Anhalt, GermanyAbstract Predictive thermodynamic models are crucial for the early stages of product and process design. In this paper the performance of Graph Neural Networks (GNNs) embedded into a relatively simple excess Gibbs energy model, the extended Margules model, for predicting vapor-liquid equilibrium is analyzed. By comparing its performance against the established UNIFAC-Dortmund model it has been shown that GNNs embedded in Margules achieves an overall lower accuracy. However, higher accuracy is observed in the case of various types of binary mixtures. Moreover, since group contribution methods, like UNIFAC, are limited due to feasibility of molecular fragmentation or availability of parameters, the GNN in Margules model offers an alternative for VLE estimation. The findings establish a baseline for the predictive accuracy that simple excess Gibbs energy models combined with GNNs trained solely on infinite dilution data can achieve. Keywords: graph neural networks, vapor-liquid equilibria, Margules, activity coefficients 1. Introduction Modeling vapor-liquid equilibria is essential for the development of most chemical processes. This is because many chemical processes operate under conditions where vapor and liquid phases interact. Although vapor-liquid Corresponding author Email address: sanchez@mpi-magdeburg.mpg.de

Addressing sensor drift is essential in industrial measurement systems, where precise data output is necessary for maintaining accuracy and reliability in monitoring processes, as it progressively degrades the performance of machine learning models over time. Our findings indicate that the standard cross-validation method used in existing model training overestimates performance by inadequately accounting for drift. This is primarily because typical cross-validation techniques allow data instances to appear in both training and testing sets, thereby distorting the accuracy of the predictive evaluation. As a result, these models are unable to precisely predict future drift effects, compromising their ability to generalize and adapt to evolving data conditions. This paper presents two solutions: (1) a novel sensor drift compensation learning paradigm for validating models, and (2) automated machine learning (AutoML) techniques to enhance classification performance and compensate sensor drift. By employing strategies such as data balancing, meta-learning, automated ensemble learning, hyperparameter optimization, feature selection, and boosting, our AutoML-DC (Drift Compensation) model significantly improves classification performance against sensor drift. AutoML-DC further adapts effectively to varying drift severities.

The vast and complex materials design space demands innovative strategies to integrate multidisciplinary scientific knowledge and optimize materials discovery. While large language models (LLMs) have demonstrated promising reasoning and automation capabilities across various domains, their application in materials science remains limited due to a lack of benchmarking standards and practical implementation frameworks. To address these challenges, we introduce Mixture-of-Workflows for Self-Corrective Retrieval-Augmented Generation (CRAG-MoW) - a novel paradigm that orchestrates multiple agentic workflows employing distinct CRAG strategies using open-source LLMs. Unlike prior approaches, CRAG-MoW synthesizes diverse outputs through an orchestration agent, enabling direct evaluation of multiple LLMs across the same problem domain. We benchmark CRAG-MoWs across small molecules, polymers, and chemical reactions, as well as multi-modal nuclear magnetic resonance (NMR) spectral retrieval. Our results demonstrate that CRAG-MoWs achieve performance comparable to GPT-4o while being preferred more frequently in comparative evaluations, highlighting the advantage of structured retrieval and multi-agent synthesis. By revealing performance variations across data types, CRAG-MoW provides a scalable, interpretable, and benchmark-driven approach to optimizing AI architectures for materials discovery. These insights are pivotal in addressing fundamental gaps in benchmarking LLMs and autonomous AI agents for scientific applications.

Accurate prediction of structural failure modes under seismic excitations is essential for seismic risk and resilience assessment. Traditional simulation-based approaches often result in imbalanced datasets dominated by non-failure or frequently observed failure scenarios, limiting the effectiveness in machine learning-based prediction. To address this challenge, this study proposes a framework for constructing balanced datasets that include distinct failure modes. The framework consists of three key steps. First, critical ground motion features (GMFs) are identified to effectively represent ground motion time histories. Second, an adaptive algorithm is employed to estimate the probability densities of various failure domains in the space of critical GMFs and structural parameters. Third, samples generated from these probability densities are transformed into ground motion time histories by using a scaling factor optimization process. A balanced dataset is constructed by performing nonlinear response history analyses on structural systems with parameters matching the generated samples, subjected to corresponding transformed ground motion time histories. Deep neural network models are trained on balanced and imbalanced datasets to highlight the importance of dataset balancing. To further evaluate the framework's applicability, numerical investigations are conducted using two different structural models subjected to recorded and synthetic ground motions. The results demonstrate the framework's robustness and effectiveness in addressing dataset imbalance and improving machine learning performance in seismic failure mode prediction.

Intelligence lies not only in the brain but in the body. The shape of our bodies can influence how we think and interact with the physical world. In robotics research, interacting with the physical world is crucial as it allows robots to manipulate objects in various real-life scenarios. Conventional robotic manipulation strategies mainly rely on finger-shaped end effectors. However, achieving stable grasps on fragile, deformable, irregularly shaped, or slippery objects is challenging due to difficulties in establishing stable force or geometric constraints. Here, we present surface-based manipulation strategies that diverge from classical grasping approaches, using with flat surfaces as minimalist end-effectors. By changing the position and orientation of these surfaces, objects can be translated, rotated and even flipped across the surface using closed-loop control strategies. Since this method does not rely on stable grasp, it can adapt to objects of various shapes, sizes, and stiffness levels, even enabling the manipulation the shape of deformable objects. Our results provide a new perspective for solving complex manipulation problems.

As AI agents are increasingly adopted to collaborate on complex objectives, ensuring the security of autonomous multi-agent systems becomes crucial. We develop simulations of agents collaborating on shared objectives to study these security risks and security trade-offs. We focus on scenarios where an attacker compromises one agent, using it to steer the entire system toward misaligned outcomes by corrupting other agents. In this context, we observe infectious malicious prompts - the multi-hop spreading of malicious instructions. To mitigate this risk, we evaluated several strategies: two "vaccination" approaches that insert false memories of safely handling malicious input into the agents' memory stream, and two versions of a generic safety instruction strategy. While these defenses reduce the spread and fulfillment of malicious instructions in our experiments, they tend to decrease collaboration capability in the agent network. Our findings illustrate potential trade-off between security and collaborative efficiency in multi-agent systems, providing insights for designing more secure yet effective AI collaborations.

General parameters are highly desirable in the natural sciences - e.g., chemical reaction conditions that enable high yields across a range of related transformations. This has a significant practical impact since those general parameters can be transferred to related tasks without the need for laborious and time-intensive re-optimization. While Bayesian optimization (BO) is widely applied to find optimal parameter sets for specific tasks, it has remained underused in experiment planning towards such general optima. In this work, we consider the real-world problem of condition optimization for chemical reactions to study how performing generality-oriented BO can accelerate the identification of general optima, and whether these optima also translate to unseen examples. This is achieved through a careful formulation of the problem as an optimization over curried functions, as well as systematic evaluations of generality-oriented strategies for optimization tasks on real-world experimental data. We find that for generality-oriented optimization, simple myopic optimization strategies that decouple parameter and task selection perform comparably to more complex ones, and that effective optimization is merely determined by an effective exploration of both parameter and task space.

The widespread distribution of microplastics (MPs) in the environment presents significant challenges for their detection and identification. Fluorescence imaging has emerged as a promising technique for enhancing plastic particle detectability and enabling accurate classification based on fluorescence behavior. However, conventional segmentation techniques face limitations, including poor signal-to-noise ratio, inconsistent illumination, thresholding difficulties, and false positives from natural organic matter (NOM). To address these challenges, this study introduces the Fluorescence Imaging Microplastic Analysis Platform (FIMAP), a retrofitted multispectral camera with four optical filters and five excitation wavelengths. FIMAP enables comprehensive characterization of the fluorescence behavior of ten Nile Red-stained MPs: HDPE, LDPE, PP, PS, EPS, ABS, PVC, PC, PET, and PA, while effectively excluding NOM. Using K-means clustering for robust segmentation (Intersection over Union = 0.877) and a 20-dimensional color coordinate multivariate nearest neighbor approach for MP classification (>3.14 mm), FIMAP achieves 90% precision, 90% accuracy, 100% recall, and an F1 score of 94.7%. Only PS was occasionally misclassified as EPS. For smaller MPs (35-104 microns), classification accuracy declined, likely due to reduced stain sorption, fewer detectable pixels, and camera instability. Integrating FIMAP with higher-magnification instruments, such as a microscope, may enhance MP identification. This study presents FIMAP as an automated, high-throughput framework for detecting and classifying MPs across large environmental sample volumes.

Jailbreaking attacks can effectively induce unsafe behaviors in Large Language Models (LLMs); however, the transferability of these attacks across different models remains limited. This study aims to understand and enhance the transferability of gradient-based jailbreaking methods, which are among the standard approaches for attacking white-box models. Through a detailed analysis of the optimization process, we introduce a novel conceptual framework to elucidate transferability and identify superfluous constraints-specifically, the response pattern constraint and the token tail constraint-as significant barriers to improved transferability. Removing these unnecessary constraints substantially enhances the transferability and controllability of gradient-based attacks. Evaluated on Llama-3-8B-Instruct as the source model, our method increases the overall Transfer Attack Success Rate (T-ASR) across a set of target models with varying safety levels from 18.4% to 50.3%, while also improving the stability and controllability of jailbreak behaviors on both source and target models.

As robotics advances toward integrating soft structures, anthropomorphic shapes, and complex tasks, soft and highly stretchable mechanotransducers are becoming essential. To reliably measure tactile and proprioceptive data while ensuring shape conformability, stretchability, and adaptability, researchers have explored diverse transduction principles alongside scalable and versatile manufacturing techniques. Nonetheless, many current methods for stretchable sensors are designed to produce a single sensor configuration, thereby limiting design flexibility. Here, we present an accessible, flexible, printing-based fabrication approach for customizable, stretchable sensors. Our method employs a custom-built printhead integrated with a commercial 3D printer to enable direct ink writing (DIW) of conductive ink onto cured silicone substrates. A layer-wise fabrication process, facilitated by stackable trays, allows for the deposition of multiple liquid conductive ink layers within a silicone matrix. To demonstrate the method's capacity for high design flexibility, we fabricate and evaluate both capacitive and resistive strain sensor morphologies. Experimental characterization showed that the capacitive strain sensor possesses high linearity (R^2 = 0.99), high sensitivity near the 1.0 theoretical limit (GF = 0.95), minimal hysteresis (DH = 1.36%), and large stretchability (550%), comparable to state-of-the-art stretchable strain sensors reported in the literature.