Abstract

AuCu nanoclusters have widespread application in reactions like activation of CO2, selective oxidation, and cross-coupling reactions. In this study, we investigate the stepwise doping of copper atoms in a pure 13-atom gold cluster, denoted as AumCun (m+n = 13). The genetic algorithm based on the artificial bee colony algorithm has been utilized to model various isomers of each composition. The potential energy landscape of these clusters was analyzed by means of the density functional theory method with pure Perdew−Burke−Ernzerhof (PBE) functional. We identify the minimum energy isomer for each cluster composition to evaluate molecular properties like HOMO–LUMO gap, binding energy/atom, second order difference in energy, vertical ionization energy, and vertical electron affinity. Notably, the introduction of copper atoms in these clusters enhances their stability and reactivity. Distinct odd–even oscillations due to close shell electronic configurations are absent, as all cluster compositions have an overall open shell configuration. To assess the catalytic activity of the clusters, we study the adsorption energies of small molecules like O 2 and C 2 H 4 on all available sites on the cluster. This study thereby comprehensively explores the range of copper-doped 13-atom gold cluster compositions and their implications on their structure–property relationships vital for catalysis and nanomaterial applications.

Abstract

Evaluating tables qualitatively and quantitatively poses a significant challenge, as standard metrics often overlook subtle structural and content-level discrepancies. To address this, we propose a rubric-based evaluation framework that integrates multi-level structural descriptors with fine-grained contextual signals, enabling more precise and consistent table comparison. Building on this, we introduce TabXEval, an eXhaustive and eXplainable two-phase evaluation framework. TabXEval first aligns reference and predicted tables structurally via TabAlign, then performs semantic and syntactic comparison using TabCompare, offering interpretable and granular feedback. We evaluate TabXEval on TabXBench, a diverse, multi-domain benchmark featuring realistic table perturbations and human annotations. A sensitivity-specificity analysis further demonstrates the robustness and explainability of TabXEval across varied table tasks. Code and data are available at https://coral-lab-asu.github.io/tabxeval/.

Abstract

Cataract surgery is the most common surgical procedure globally, with a disproportionately higher burden in developing countries. While automated surgical video analysis has been explored in general surgery, its application to ophthalmic procedures remains limited. Existing research primarily focuses on Phaco cataract surgery, an expensive technique not accessible in regions where cataract treatment is most needed. In contrast, Manual Small-Incision Cataract Surgery (MSICS) is the preferred low-cost, faster alternative in high-volume settings and for complex cases. However, no dataset exists for MSICS. To address this gap, we introduce Cataract-MSICS, the first comprehensive dataset containing 53 surgical videos annotated for 18 surgical phases and 3,527 frames with 13 surgical tools at the pixel level. We also present ToolSeg, a novel framework that enhances tool segmentation with a phase-conditional decoder and a semi-supervised setup leveraging pseudo-labels from foundation models. Our approach significantly improves segmentation performance, achieving a 38.10% increase in mean Dice scores, with notable gains for less prevalent and smaller tools.

Abstract

Maritime communication, critical for global oceanic trade, faces challenges and opportunities with advancements in Information and Communication Technology (ICT). Traditional methods are susceptible to interception due to open channels, limited authentication, jamming, and other security risks. Securing vessel movements and locations in Internet of Vessels (IoV) is essential to prevent unauthorized data interception and tampering during transmission. We propose a ship authentication method using location-based secure keys to ensure the confidentiality of a vessel’s whereabouts. The proposed scheme’s robustness is validated through formal and informal security analyses, and formal verification using the Scyther automated verification tool, demonstrating its effectiveness against potential attacks in maritime networks. Comparative studies indicate that utilizing location-based keys maintains anonymity and untraceability without imposing significant computational or communication burdens. Experimental findings from comprehensive big data analytics and simulations using NS3 validate the scheme’s feasibility and performance.

Abstract

Many real-world systems can be modeled as dynamic graphs, where nodes and edges evolve over time, requiring specialized models to capture their evolving dynamics in risk-sensitive applications effectively. Graph neural networks (GNNs) for temporal graphs are one such category of specialized models. For the first time, our approach integrates a reject option strategy within the framework of GNNs for continuous-time dynamic graphs (CTDGs). This allows the model to strategically abstain from making predictions when the uncertainty is high and confidence is low, thus minimizing the risk of critical misclassification and enhancing the results and reliability. We propose a coverage-based abstention prediction model to implement the reject option that maximizes prediction within a specified coverage. It improves the prediction score for link prediction and node classification tasks. Temporal GNNs deal with extremely skewed datasets for the next state prediction or node classification task. In the case of class imbalance, our method can be further tuned to provide a higher weight to the minority class. Exhaustive experiments are presented on four datasets for dynamic link prediction and two datasets for dynamic node classification tasks. This demonstrates the effectiveness of our approach in improving the reliability and area under the curve (AUC)/average precision (AP) scores for predictions in dynamic graph scenarios. The results highlight our model's ability to efficiently handle the trade-offs between prediction confidence and coverage, making it a dependable solution for applications requiring high precision in dynamic and uncertain environments.

Abstract

Link prediction can help rectify inaccuracies in various graph algorithms, stemming from unaccounted-for or overlooked links within networks. However, many existing works use a baseline approach, which incurs unnecessary computational costs due to its high time complexity. Further, many studies focus on smaller graphs, which can lead to misleading conclusions. This submission introduces our parallel approach, called LHub, which predict links using neighborhood-based similarity measures on large graphs. LHub is a heuristic approach that disregards large hubs, based on the idea that high-degree nodes contribute little similarity among their neighbors. On a server equipped with dual 16-core Intel Xeon Gold 6226R processors, LHub is on average 1019x faster than not disregarding hubs, especially on web graphs and social networks, while maintaining similar prediction accuracy. Notably, LHub achieves a link prediction rate of 38.1M edges/s and improves performance at a rate of 1.6x for every doubling of threads.

Abstract

Efficient IO techniques are crucial in high-performance graph processing frameworks like Gunrock and Hornet, as fast graph loading can help minimize processing time and reduce system/cloud usage charges. This research study presents approaches for efficiently reading an Edgelist from a text file and converting it to a Compressed Sparse Row (CSR) representation. On a server with dual 16-core Intel Xeon Gold 6226R processors and Seagate Exos 10e2400 HDDs, our approach, which we term as GVEL, outperforms Hornet, Gunrock, and PIGO by significant margins in CSR reading, exhibiting an average speedup of 78x, 112x, and 1.8x, respectively. For Edgelist reading, GVEL is 2.6x faster than PIGO on average, and achieves an Edgelist read rate of 1.9 billion edges/s. For every doubling of threads, GVEL improves performance at an average rate of 1.9x and 1.7x for reading Edgelist and reading CSR respectively.

Abstract

Community detection is the problem of identifying natural divisions in networks. Efficient parallel algorithms for this purpose are crucial in various applications, particularly as datasets grow to substantial scales. This paper presents an optimized parallel implementation of the Label Propagation Algorithm (LPA), a high speed community detection method, for shared memory multicore systems. On a server equipped with dual 16-core Intel Xeon Gold 6226R processors, our LPA, which we term as GVE-LPA, outperforms FLPA, igraph LPA, and NetworKit LPA by 139x, 97000x, and 40x respectively - achieving a processing rate of 1.4B edges/s on a 3.8B edge graph. In addition, GVE-LPA scales at a rate of 1.7x every doubling of threads.

Abstract

Natural ventilation (NV) is vital for optimizing energy efficiency, particularly when outdoor conditions are favourable. In highly polluted regions like National Capital Regions of Delhi (Delhi-NCR), occupants often avoid NV during pollution episodes, relying instead on mechanical systems. This behaviour stems from the assumption that outdoor air is consistently unsuitable for ventilation, even when pollution levels are within acceptable limits. As a result, energy consumption increases, even during periods when outdoor air could support NV. This study integrates PM2.5 and PM10 data to develop a pollution-aware NV strategy for residential buildings. Behavioural insights gathered from detailed ethnographic interviews in Delhi-NCR highlight occupant tendencies to keep windows closed during pollution episodes, often based on perceived air quality rather than actual data. While previous studies have examined the effects of pollution on NV, few have directly linked measured air quality data with real occupant behaviour in residential settings. The proposed framework addresses these behavioural patterns. If outdoor PM2.5 and PM10 levels exceed standard thresholds, occupants are advised to close windows to maintain indoor air quality. Alternatively, when these levels fall below predefined thresholds, occupants are encouraged to open windows, highlighting the potential for energy savings. For the above-mentioned scenarios building energy simulation was employed to simulate NV strategies in a mixed mode building. This pollution-aware approach bridges the gap between occupant behaviour and actual environmental conditions, promoting energy-efficient ventilation practices in regions affected by air pollution. Our results demonstrate that aligning behavioural NV strategies with actual data addresses air quality concerns, contributing to energy-efficient and occupant-centric ventilation solutions.

Abstract

A significant task that municipalities or equivalent government organizations across the world perform is street addressing including naming of roads. Due to unstructured ways in which towns and cities grow, this process needs significant thought and effort which in reality results in major delays in terms of action taken on these issues. Meanwhile, the local populace which needs some naming convention for practical needs may take the initiative to arrive at reasonable names for the roads within their vicinity based on their local knowledge. This can result in significant sections of the road network without an official name or named after a landmark or a famous personality in many places across the world. The past 2-3 decades have seen an increasing digitisation of government activities. However, a lot of the street addressing and road naming systems and conventions were derived before the digitisation era, which in most cases means that computational parsability of the addresses or road names that would be important for digital processing would not be accounted for. There has been a significant increase in importance and usage of location-based geocoding services like what3words, Zippr and plus codes in recent times. However, these services provide alphanumeric code-based addressing which is not intuitive for human understanding, lacks directionality, does not account for existing address information nor the geometric relations of road topology. In this paper, we propose usage of (modified versions of) well known AI search algorithms for automated road numbering and evaluate them based on spatial proximity and connectivity on roadmaps of three different cities.