Article
Materials Science, Multidisciplinary
Xiang Li, Ziyu Qin, Xiafen Hu, Jian Zhang, Jinjin Wu, Huimin Yang, Changsheng Xie, Dawen Zeng
Summary: A universal strategy for preparing ultrathin porous 2D TMO nanosheets through chemical topological transformation of transition metal selenides has been developed, showing promising prospects for the preparation of porous 2D TMO nanosheets with outstanding properties.
SCIENCE CHINA-MATERIALS
(2021)
Article
Environmental Studies
Ruba Jaljolie, Kirsikka Riekkinen, Sagi Dalyot
Summary: The modern transformation of urban land property is driven by high-density growth, prompting the need for innovative land management systems to meet the demands of land and urban planning. The approach of designing 3D cadastral registration and management systems as a replacement for traditional 2D systems has been proposed. By simplifying complex 3D parcels, accurate determination of spatial relationships has been achieved.
Article
Biochemistry & Molecular Biology
Tomasz Zok, Natalia Kraszewska, Joanna Miskiewicz, Paulina Pielacinska, Michal Zurkowski, Marta Szachniuk
Summary: ONQUADRO is an advanced database system that supports the study of canonical and non-canonical quadruplex structures, providing comprehensive information and functions for calculating structure parameters and statistical analysis. Users can view and download descriptions of tetrads, quadruplexes, and G4-helices. The database is freely available and can be used on both desktop computers and mobile devices.
NUCLEIC ACIDS RESEARCH
(2022)
Article
Automation & Control Systems
Guanghui Wen, Xinghuo Yu, Wenwu Yu, Jinhu Lu
Summary: This article provides a survey on the coordination and control of complex network systems with switching network topologies, discussing the relationships between switchings among different topology candidates and network controllability, as well as coordination behaviors. It reviews fundamental properties of CNSs, analytical methodologies for stability, and presents existing results in a tutorial-like manner, ending with future research topics on the subject.
IEEE TRANSACTIONS ON SYSTEMS MAN CYBERNETICS-SYSTEMS
(2021)
Article
Chemistry, Multidisciplinary
Robert Schloegl
Summary: The quest for sustainable energy transition involves replacing fossil fuels with renewable electricity, interconverting between electrons and molecules as energy carriers, and utilizing energy storage to compensate for renewable energy volatility. Chemical energy conversion is critical in eliminating fossil fuels, creating circular energy economies, and enabling global exchange of renewable energy.
Article
Engineering, Mechanical
Jiqiang Wang
Summary: The paper explores the problem of vibration distribution in complex dynamical systems using the concept of local design for global performance. Fundamental issues such as solution existence, solution uniqueness, feasible solutions, and optimal design synthesis are addressed. Results are visualized within a geometric design framework, validated through numerical examples and real-time simulations.
MECHANICAL SYSTEMS AND SIGNAL PROCESSING
(2021)
Article
Chemistry, Physical
Konstantin Gubaev, Viktor Zaverkin, Prashanth Srinivasan, Andrew Ian Duff, Johannes Kaestner, Blazej Grabowski
Summary: Chemically complex multicomponent alloys have exceptional properties, but their complexity makes interatomic potential development challenging. We explore two machine-learned potentials (MTP and GM-NN) to describe the properties of the Ta-V-Cr-W alloy family. Both models are accurate and achieve low root-mean-square-errors (RMSEs) in energy. They also perform well in high-temperature configurations that were not included in the training. MTPs converge faster with training size, while GM-NNs are faster in execution. Active learning is beneficial and should be combined with conventional training set generation.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Guangcun Chen, Yejun Zhang, Dehua Huang, Yongyang Liu, Chunyan Li, Qiangbin Wang
Summary: This study systematically investigated the biodistribution and excretion of CdSe@ZnS quantum dots in mice, and revealed the rapid breakdown of ZnS shells and their elimination via the hepatobiliary route, as well as the ultra-slow degradation of CdSe core and its elimination primarily via the renal route.
Article
Computer Science, Information Systems
Ku Du, Zhiming Li, Yu Kang
Summary: This paper addresses the complex tracking problem with variable quantity agents. The quantity of leader agent set and follower agent set changes during the tracking process, resulting in time-varying dimensions of tracking error and Laplacian dynamic. In addition, each agent imposes boundary condition on consensus value. Two interval constraints are introduced to drive the system value to the desired interval, making consensus analysis more challenging. To tackle these issues, multiple Lyapunov functions are constructed to handle the variable quantity multi-agent tracking process. Furthermore, finite time consensus with variable quantity agents is also discussed. Two examples are presented to validate the interval consensus and finite time consensus algorithms.
INFORMATION SCIENCES
(2023)
Article
Engineering, Electrical & Electronic
Sisi You, Hantao Yao, Changsheng Xu
Summary: Multi-object tracking is a challenging task, and this research proposes a spatial-temporal topology-based detector algorithm that describes the dynamics of moving targets using a topology structure. By leveraging public detections and tracked objects from previous frames, this algorithm achieves effective data association and shows promising results.
IEEE TRANSACTIONS ON CIRCUITS AND SYSTEMS FOR VIDEO TECHNOLOGY
(2022)
Article
Chemistry, Physical
Min Zhang, Yaru Liu, Ya-nan Jiang, Yuchen Ma
Summary: TheGW method and the Bethe-Salpeter equation (BSE) have demonstrated excellent performance in computing charged and neutral electronic excitations in materials of various dimensions. Extensive benchmark studies have shown that they are as accurate as high-level ab initio wavefunction approaches but with lower computational cost. GW and BSE are superior to density functional theory due to their more accurate electronic structures and the ability to treat different excitations in the same way. They are currently the only first-principles approaches available for studying electronic excitations in periodic systems. In this Perspective, a brief overview of GW and BSE is provided, along with their applications in complex chemical systems, in order to promote their broader utilization in chemistry.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Engineering, Environmental
Yanyan Zhang, Jinxia Liu, Subhasis Ghoshal, Audrey Moores
Summary: In this study, the reaction path of 6:2 FTSA initiated by (OH)-O-center dot was mapped using density functional theory (DFT) calculations and experimentally verified. It was found that the parallel addition of (OH)-O-center dot and O-2 to CnF2n+1 center dot was essential to producing C2-C6 PFCAs. The generation of alkoxyl radicals and chain cleavage were identified as critical steps in the transformation process.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Automation & Control Systems
Deyuan Meng, Jianqiang Liang, Yuxin Wu, Ziyang Meng
Summary: This article discusses the behavior analysis of signed networks under time-varying topologies, establishing a relation between signed and unsigned networks to provide a solution for convergence issues in signed networks. By separating antagonisms from cooperations, the solution enables the application of convergence results for unsigned networks to address convergence problems in signed networks, leading to quasi-interval bipartite consensus in switching signed networks.
IEEE TRANSACTIONS ON SYSTEMS MAN CYBERNETICS-SYSTEMS
(2021)
Article
Engineering, Multidisciplinary
Karlo Griparic, Marsela Polic, Marko Krizmancic, Stjepan Bogdan
Summary: This paper addresses a distributed connectivity control problem and proposes a method based on algebraic connectivity measure. The method estimates the algebraic connectivity locally and controls the network topology through a control strategy. Experimental results demonstrate the effectiveness of the proposed method.
IEEE TRANSACTIONS ON NETWORK SCIENCE AND ENGINEERING
(2022)
Article
Computer Science, Software Engineering
Christopher Kappe, Michael Boettinger, Heike Leitte
Summary: This paper presents a framework for topological feature analysis in time-dependent climate ensembles. It proposes a method for robustly extracting and tracking highly variable climate features on a global scale using topology-based techniques. This framework enables climatologists to analyze the position, intensity, and changes of different climate phenomena.
COMPUTERS & GRAPHICS-UK
(2022)
Article
Computer Science, Software Engineering
Hamish A. Carr, Gunther H. Weber, Christopher M. Sewell, Oliver Rubel, Patricia Fasel, James P. Ahrens
Summary: As data sets grow larger, automated data analysis and visualization become increasingly important. Trends in high performance computing systems require analysis algorithms to make effective use of combinations of massively multicore and distributed systems.
IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS
(2021)
Article
Chemistry, Physical
Srinivasu Kancharlapalli, Arun Gopalan, Maciej Haranczyk, Randall Q. Snurr
Summary: A random forest machine learning model was developed to accurately predict partial atomic charges in MOFs, using a small set of meaningful features. The model's predictions showed a strong correlation between the partial atomic charge and the average electronegativity difference between the central atom and its bonded neighbors. This model offers a cost-effective alternative to periodic density functional theory for predicting atomic charges in MOFs.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Multidisciplinary Sciences
Aditi S. Krishnapriyan, Joseph Montoya, Maciej Haranczyk, Jens Hummelshoj, Dmitriy Morozov
Summary: A new machine learning model has been introduced that automatically generates descriptors capturing complex representations of material structure and chemistry, showing significant improvements in accuracy and transferability across multiple prediction tasks.
SCIENTIFIC REPORTS
(2021)
Article
Materials Science, Multidisciplinary
Robbie Sadre, Colin Ophus, Anastasiia Butko, Gunther H. Weber
Summary: Phase-contrast transmission electron microscopy (TEM) is a powerful tool for imaging the local atomic structure of materials, especially in the study of defect structures of two-dimensional materials. In this study, a comparison between traditional Bragg filtering method and deep learning routine based on U-Net architecture shows that the deep learning method is more accurate and robust in practice. This research provides adaptable source code for all results and discusses potential applications of deep learning in fully automated TEM image analysis.
MICROSCOPY AND MICROANALYSIS
(2021)
Article
Chemistry, Multidisciplinary
Mewin Vincent, Venkata Sai Avvaru, Maciej Haranczyk, Vinodkumar Etacheri
Summary: This paper presents a high-performance Mg-Li dual-ion battery based on a cobalt-doped TiO2 cathode. The cathode demonstrates exceptional pseudocapacitance, specific capacities, rate performance, cyclability, and coulombic efficiency, with rapid charging capability. Cation doping, lattice distortions, and oxygen vacancies contribute to its excellent electrochemical performance.
Article
Engineering, Environmental
Mewin Vincent, Venkata Sai Avvaru, Maciej Haranczyk, Vinodkumar Etacheri
Summary: A fast charging and ultralong-life Mg-Na hybrid battery based on an extremely pseudocapacitive hierarchical bronze TiO2 nanosheet cathode is reported for the first time. The two-dimensional cathode exhibited outstanding pseudocapacitance, specific capacities, rate performance, cycling stability, coulombic efficiency and fast charging performance, which are vastly superior to previously reported MgNa hybrid battery cathodes.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Computer Science, Information Systems
Sugeerth Murugesan, Mariam Kiran, Bernd Hamann, Gunther H. Weber
Summary: This study presents Netostat, a visualization-based network analysis tool that captures flow patterns and provides insights for traffic engineering. The tool generates interactive graphs of traffic patterns and identifies major flow trends in the network.
CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS
(2022)
Article
Multidisciplinary Sciences
Giulia Lo Dico, Siska Croubels, Veronica Carcelen, Maciej Haranczyk
Summary: This article presents an approach to design clay-based composite materials for mycotoxin removal from animal feed. Through machine learning and in vivo experiments, an efficient detoxifier was found, which significantly reduces animal exposure to mycotoxins.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Multidisciplinary
Lucie Desmurs, Anne Galarneau, Claudia Cammarano, Vasile Hulea, Cyril Vaulot, Habiba Nouali, Benedicte Lebeau, T. Jean Daou, Carla Vieira Soares, Guillaume Maurin, Maciej Haranczyk, Isabelle Batonneau-Gener, Alexander Sachse
Summary: This paper describes specific corrections of the t-Plot method for different types of zeolite materials, allowing for more accurate evaluation of the surface properties of mesoporous zeolites. The corrected method is applied to characterize a variety of mesoporous zeolites.
Article
Engineering, Chemical
Giulia Lo Dico, Borja Munoz, Veronica Carcelen, Maciej Haranczyk
Summary: This study introduces an alternative approach using high-throughput virtual experiments to discover high-performing clay-polymer rheological agent formulations. By developing customized feature vectors and combining them with Random Forest models, the formulations with optimal rheological properties are identified in a cost- and time-efficient manner. Three high-performing formulations are selected and their gel strength for engineering operations is verified.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Computer Science, Software Engineering
Hamish A. Carr, Oliver Ruebel, Gunther H. Weber, James P. Ahrens
Summary: Contour trees play an important role in topological data analysis in scientific visualization. While a vector-parallel algorithm has been introduced recently to compute contour trees, it is relatively slow for fully augmented contour trees. To address this issue, the authors propose a hyperstructure representation that enables efficient searches through the contour tree and achieves a 6 times faster performance compared to the state-of-the-art parallel algorithm in the TTK topological toolkit.
IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS
(2022)
Article
Mechanics
Elaheh Kazemi-Khasragh, Juan P. Fernandez Blazquez, David Garoz Gomez, Carlos Gonzalez, Maciej Haranczyk
Summary: This study explores group interaction modelling (GIM) and machine learning (ML) approaches for predicting thermal and mechanical properties of polymers. ML approach offers more reliable predictions compared to GIM, which is highly dependent on the accuracy of input parameters.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2024)
Article
Chemistry, Multidisciplinary
Miguel Hernandez-del-Valle, Christina Schenk, Lucia Echevarria-Pastrana, Burcu Ozdemir, Enrique Dios-Lazaro, Jorge Ilarraza-Zuazo, De-Yi Wang, Maciej Haranczyk
Summary: This article presents an automated robotized workflow for producing test specimens of new thermoplastic polymers using 3D printing and evaluating their mechanical properties through the Charpy impact test. The workflow involves pellet-based 3D printers, a collaborative robot manipulator, a balance and camera vision system, and an automated impact tester instrument. Two approaches, design of experiment and Bayesian optimization, are investigated to control the workflow and identify acceptable 3D print parameters.
Proceedings Paper
Automation & Control Systems
Marco Salathe, Brian J. Quiter, Mark S. Bandstra, Xin Chen, Victor Negut, Micah Folsom, Gunther H. Weber, Christopher Greulich, Mathew Swinney, Nicholas Prins, Daniel E. Archer
Summary: This paper describes a handheld system developed for contextual digitization of chemical, biological, radiological, nuclear, and/or explosive (CBRNE) event scenes. The system utilizes LiDAR and cameras to create a colorized 3D model of the environment, aiding domain experts supporting responders in the field. The system allows responders to scan suspicious objects and the surroundings, providing real-time user feedback and tracking information for remote analysts.
2022 IEEE INTERNATIONAL SYMPOSIUM ON SAFETY, SECURITY, AND RESCUE ROBOTICS (SSRR)
(2022)
Proceedings Paper
Computer Science, Artificial Intelligence
Hamish A. Carr, Oliver Rubel, Gunther H. Weber
Summary: Contour trees are important tools for capturing both local and global variation in data analysis. However, scalability issues, especially in distributed computation and storage, have limited their utility. This paper presents a distributed data structure and algorithm for storing and computing the contour tree of a data set distributed on a cluster, using a fan-in hierarchy and a boundary tree representation. This reduces the communication cost for contour tree computation to the complexity of block boundaries instead of the entire data set.
2022 IEEE 12TH SYMPOSIUM ON LARGE DATA ANALYSIS AND VISUALIZATION (LDAV 2022)
(2022)
