The crucial field of Optical Chemical Structure Recognition (OCSR) aims to transform chemical structure photographs into machine-readable formats so that chemical databases may be efficiently stored and queried. Although a number of OCSR technologies have been created, little is known about how well they work in different picture deterioration scenarios. In this work, a new dataset of chemically structured images that have been systematically harmed graphically by compression, noise, distortion, and black overlays is presented. On these subsets, publicly accessible OCSR tools were thoroughly tested to determine how resilient they were to unfavorable circumstances. The outcomes show notable performance variation, underscoring each tool's advantages and disadvantages. Interestingly, MolScribe performed best under heavy compression (55.8% at 99%) and had the highest identification rate on undamaged photos (94.6%). MolVec performed exceptionally well against noise and black overlay (86.8% at 40%), although it declined under extreme distortion (<70%). With recognition rates below 30%, Decimer demonstrated strong sensitivity to noise and black overlay, but Imago had the lowest baseline accuracy (73.6%). The creative assessment of this study offers important new information about how well the OCSR tool performs when images deteriorate, as well as useful standards for tool development in the future.

With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent electrochemical stability, and good mechanical properties to meet the demands of electric vehicles and portable electronics. However, traditional methods like density functional theory (DFT) and empirical force fields face challenges such as high computational costs, poor scalability, and limited accuracy across material systems. Universal machine learning interatomic potentials (uMLIPs) offer a promising solution with their efficiency and near-DFT-level accuracy.This study systematically evaluates six advanced uMLIP models (MatterSim, MACE, SevenNet, CHGNet, M3GNet, and ORBFF) in terms of energy, forces, thermodynamic properties, elastic moduli, and lithium-ion diffusion behavior. The results show that MatterSim outperforms others in nearly all metrics, particularly in complex material systems, demonstrating superior accuracy and physical consistency. Other models exhibit significant deviations due to issues like energy inconsistency or insufficient training data coverage.Further analysis reveals that MatterSim achieves excellent agreement with reference values in lithium-ion diffusivity calculations, especially at room temperature. Studies on Li3YCl6 and Li6PS5Cl uncover how crystal structure, anion disorder levels, and Na/Li arrangements influence ionic conductivity. Appropriate S/Cl disorder levels and optimized Na/Li arrangements enhance diffusion pathway connectivity, improving overall ionic transport performance.

Soft machines are poised to deliver significant real-world impact, with soft robotics emerging as a key sub-discipline. This field integrates biological inspiration, materials science, and embodied intelligence to create bio-robotic hybrids, blurring the boundary between engineered systems and biology. Over the past 15 years, research in fluidically controlled soft robots has led to commercialised systems that leverage "softness" to improve human-machine interaction or to handle delicate objects. However, translating laboratory advancements into scalable applications remains challenging due to difficulties in prototyping and manufacturing ultra-flexible materials, as well as the absence of standardised design processes. Here we show that the Flex Printer, an open-source, low-cost FDM platform, enables reliable printing of ultra-flexible soft robots with embedded fluidic logic. By employing an innovative upside-down print orientation, the system significantly expands the range of printable geometries. We demonstrate how this approach allows robots to autonomously walk off the print bed immediately after fabrication - a milestone achievement in soft robotics. This work provides a foundation for standardisation and scalable manufacturing, critical for accelerating the field's impact. More broadly, by lowering barriers to entry, this platform has the potential to democratise soft robotics research and facilitate the development of new applications. We invite the community to contribute to the shared development of this technology to drive the next wave of breakthroughs in soft robotics.

The removal of leaked radioactive iodine isotopes in humid environments holds significant importance in nuclear waste management and nuclear accident mitigation. In this study, high - throughput computational screening and machine learning were combined to reveal the iodine capture performance of 1816 metal - organic framework (MOF) materials under humid air conditions. First ly, the relationship between the structural characteristics of MOF materials (including density, surface area and pore features) and their adsorption properties was explored, with the aim of identifying the optimal structural parameters for iodine capture. Subsequently, two machine learning regression algorithms - Random Forest and CatBoos t, were employed to predict the iodine adsorption capabilities of MOF materials. In addition to 6 structural features, 25 molecular features (encompassing the types of metal and ligand atoms as well as bonding modes) and 8 chemical features (including heat of adsorption and Henry's coefficient) were incorporated to enhance the predicti on accuracy of the machine learning algorithms . Feature importance was assessed to determine the relative influence of various features on iodine adsorption performance, in which the Henry's coefficient and heat of adsorption to iodine were found the two most crucial chemical factors. Furthermore, four types of molecular fingerprint s were introduced for provid ing comprehensive and detailed structural information of MOF materials. The top 20 most significant MACCS molecul ar fingerprints were picked out, revealing that the presence of six - membered ring structures and nitrogen atoms in the MOF framework were the key structural factors that enhance d iodine adsorption, followed by the existence of oxygen atoms. This work combine d high - throughput computation, machine learning, and molecular fingerprints to comprehensively and systematically elucidate the multifaceted factors influencing the iodine adsorption performance of MOFs in humid environments, offering prof ound insight ful guidelines for screening and structural design of advanced MOF materials.

Despite the rapid development of safety alignment techniques for LLMs, defending against multi-turn jailbreaks is still a challenging task. In this paper, we conduct a comprehensive comparison, revealing that some existing defense methods can improve the robustness of LLMs against multi-turn jailbreaks but compromise usability, i.e., reducing general capabilities or causing the over-refusal problem. From the perspective of mechanism interpretability of LLMs, we discover that these methods fail to establish a boundary that exactly distinguishes safe and harmful feature representations. Therefore, boundary-safe representations close to harmful representations are inevitably disrupted, leading to a decline in usability. To address this issue, we propose X-Boundary to push harmful representations away from boundary-safe representations and obtain an exact distinction boundary. In this way, harmful representations can be precisely erased without disrupting safe ones. Experimental results show that X-Boundary achieves state-of-the-art defense performance against multi-turn jailbreaks, while reducing the over-refusal rate by about 20% and maintaining nearly complete general capability. Furthermore, we theoretically prove and empirically verify that X-Boundary can accelerate the convergence process during training. Please see our code at: https://github.com/AI45Lab/X-Boundary.

Conventional predictive modeling of parametric relationships in manufacturing processes is limited by the subjectivity of human expertise and intuition on the one hand and by the cost and time of experimental data generation on the other hand. This work addresses this issue by establishing a new Large Language Model (LLM) framework. The novelty lies in combining automatic extraction of process-relevant knowledge embedded in the literature with iterative model refinement based on a small amount of experimental data. This approach is evaluated on three distinct manufacturing processes that are based on machining, deformation, and additive principles. The results show that for the same small experimental data budget the models derived by our framework have unexpectedly high extrapolative performance, often surpassing the capabilities of conventional Machine Learning. Further, our approach eliminates manual generation of initial models or expertise-dependent interpretation of the literature. The results also reveal the importance of the nature of the knowledge extracted from the literature and the significance of both the knowledge extraction and model refinement components.

Unstructured grid data are essential for modelling complex geometries and dynamics in computational physics. Yet, their inherent irregularity presents significant challenges for conventional machine learning (ML) techniques. This paper provides a comprehensive review of advanced ML methodologies designed to handle unstructured grid data in high-dimensional dynamical systems. Key approaches discussed include graph neural networks, transformer models with spatial attention mechanisms, interpolation-integrated ML methods, and meshless techniques such as physics-informed neural networks. These methodologies have proven effective across diverse fields, including fluid dynamics and environmental simulations. This review is intended as a guidebook for computational scientists seeking to apply ML approaches to unstructured grid data in their domains, as well as for ML researchers looking to address challenges in computational physics. It places special focus on how ML methods can overcome the inherent limitations of traditional numerical techniques and, conversely, how insights from computational physics can inform ML development. To support benchmarking, this review also provides a summary of open-access datasets of unstructured grid data in computational physics. Finally, emerging directions such as generative models with unstructured data, reinforcement learning for mesh generation, and hybrid physics-data-driven paradigms are discussed to inspire future advancements in this evolving field.

Analyzing development projects is crucial for understanding donors aid strategies, recipients priorities, and to assess development finance capacity to adress development issues by on-the-ground actions. In this area, the Organisation for Economic Co-operation and Developments (OECD) Creditor Reporting System (CRS) dataset is a reference data source. This dataset provides a vast collection of project narratives from various sectors (approximately 5 million projects). While the OECD CRS provides a rich source of information on development strategies, it falls short in informing project purposes due to its reporting process based on donors self-declared main objectives and pre-defined industrial sectors. This research employs a novel approach that combines Machine Learning (ML) techniques, specifically Natural Language Processing (NLP), an innovative Python topic modeling technique called BERTopic, to categorise (cluster) and label development projects based on their narrative descriptions. By revealing existing yet hidden topics of development finance, this application of artificial intelligence enables a better understanding of donor priorities and overall development funding and provides methods to analyse public and private projects narratives.

Compositionality and compositional generalization--the ability to understand novel combinations of known concepts--are central characteristics of human language and are hypothesized to be essential for human cognition. In machine learning, the emergence of this property has been studied in a communication game setting, where independent agents (a sender and a receiver) converge to a shared encoding policy from a set of states to a space of discrete messages, where the receiver can correctly reconstruct the states observed by the sender using only the sender's messages. The use of communication games in generation tasks is still largely unexplored, with recent methods for compositional generation focusing mainly on the use of supervised guidance (either through class labels or text). In this work, we take the first steps to fill this gap, and we present a self-supervised generative communication game-based framework for creating compositional encodings in learned representations from pre-trained encoder-decoder models. In an Iterated Learning (IL) protocol involving a sender and a receiver, we apply alternating pressures for compression and diversity of encoded discrete messages, so that the protocol converges to an efficient but unambiguous encoding. Approximate message entropy regularization is used to favor compositional encodings. Our framework is based on rigorous justifications and proofs of defining and balancing the concepts of Efficiency, Unambiguity and Non-Holisticity in encoding. We test our method on the compositional image dataset Shapes3D, demonstrating robust performance in both reconstruction and compositionality metrics, surpassing other tested discrete message frameworks.

Nanomaterials exhibit distinctive properties governed by parameters such as size, shape, and surface characteristics, which critically influence their applications and interactions across technological, biological, and environmental contexts. Accurate quantification and understanding of these materials are essential for advancing research and innovation. In this regard, deep learning segmentation networks have emerged as powerful tools that enable automated insights and replace subjective methods with precise quantitative analysis. However, their efficacy depends on representative annotated datasets, which are challenging to obtain due to the costly imaging of nanoparticles and the labor-intensive nature of manual annotations. To overcome these limitations, we introduce DiffRenderGAN, a novel generative model designed to produce annotated synthetic data. By integrating a differentiable renderer into a Generative Adversarial Network (GAN) framework, DiffRenderGAN optimizes textural rendering parameters to generate realistic, annotated nanoparticle images from non-annotated real microscopy images. This approach reduces the need for manual intervention and enhances segmentation performance compared to existing synthetic data methods by generating diverse and realistic data. Tested on multiple ion and electron microscopy cases, including titanium dioxide (TiO$_2$), silicon dioxide (SiO$_2$)), and silver nanowires (AgNW), DiffRenderGAN bridges the gap between synthetic and real data, advancing the quantification and understanding of complex nanomaterial systems.