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IEEE/RSJ International Conference on Intelligent Robots and Systems (IROS)

作者： Adilson Krischanski Yuri K. Lopes Andre B. Leal Ricardo F. Martins Roberto S.U. Rosso Department of Computer Science Santa Catarina State University (UDESC) Joinville Brazil Graduate Program in Applied Computing (PPGCAP) UDESC Brazil Department of Electrical Engineering Santa Catarina State University (UDESC) Joinville Brazil

Relying only on behaviors that emerge from simple responsive controllers; swarms of robots have been shown capable of autonomously aggregate themselves or objects into clusters without any form of communication. We push these controllers to the limit, requiring robots to sort themselves or objects into different clusters. Based on a responsive controller that maps the current reading of a line-of-sight sensor to a pair of speeds for the robots' differential wheels, we demonstrate how multiple tasks instances can be accomplished by a robotic swarm. Using the dividing rectangles approach and physics simulation, a training step optimizes the parameters of the controller guided by a fitness function. We conducted a series of systematic trials in physics-based simulation and evaluate the performance in terms of dispersion and the ratio of clustered robots/objects. Across 20 trials where 30 robots cluster themselves into 3 groups, an average of 99.83% of them were correctly clustered into their group after 300 s. Across 50 trials where 15 robots cluster 30 objects into 3 groups, an average of 61.20%, 82.87%, and 97.73% of objects were correctly clustered into their group after 600 s, 900 s, and 1800 s, respectively. The object cluster behavior scales well while the aggregation does not, the latter due to the requirement of control tuning based on the number of robots.

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Velocity-gauge Real-time Time-dependent Density Functional Tight-binding for Large-scale Condensed Matter Systems

arXiv

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arXiv 2023年

作者： Xu, Qiang Del Ben, Mauro Okyay, Mahmut Sait Choi, Min Ibrahim, Khaled Z. Wong, Bryan M. Materials Science & Engineering Program Department of Chemistry Department of Physics & Astronomy University of California-Riverside RiversideCA92521 United States Applied Mathematics & Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States

We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://***) for probing electronic excitations in large, condensed matter systems. Our VG-rtTDDFTB approach enables real-time electron dynamics simulations of large, periodic, condensed matter systems containing thousands of atoms with a favorable computational scaling as a function of system size. We provide computational details and benchmark calculations to demonstrate its accuracy and computational parallelizability on a variety of large material systems. As a representative example, we calculate laser-induced electron dynamics in a 512-atom amorphous silicon supercell to highlight the large periodic systems that can be examined with our implementation. Taken together, our VG-rtTDDFTB approach enables new electron dynamics simulations of complex systems that require large periodic supercells, such as crystal defects, complex surfaces, nanowires, and amorphous materials. Copyright © 2023, The Authors. All rights reserved.

关键词： Gages

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Development of a general purpose air shower simulation tool COSMOS X 38

Development of a general purpose air shower simulation tool ...

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38th International Cosmic Ray Conference, ICRC 2023

作者： Sako, T. Fujii, T. Kasahara, K. Menjo, H. Sakaki, N. Taketa, A. Tameda, Y. Institute for Cosmic Ray Research The University of Tokyo Kashiwanoha 5-1-5 Chiba Kashiwa Japan Graduate School of Science Osaka Metropolitan University Sugimoto Sumiyoshi Osaka558-8585 Japan Nambu Yoichiro Institute of Theoretical and Experimental Physics Osaka Metropolitan University Sugimoto Sumiyoshi Osaka558-8585 Japan Faculty of Systems Engineering and Science Shibaura Institute of Technology Minato-ku Tokyo Japan Institute for Space-Earth Environmental Research Nagoya University Nagoya Japan Computational Astrophysics Laboratory RIKEN 2-1 Hirosawa Saitama Wako Japan Earthquake Research Institute University of Tokyo Bunkyo-ku Tokyo Japan Osaka Electro-Communication University Department of Engineering Science 18-8 Hatsu-cho Neyagawa Osaka Japan

Extended COSMOS, COSMOS X, is a major upgrade of the air shower simulation tool COSMOS, which has been developed since 1970’s. To be compatible with the environment of the modern personal computers, COSMOS X can be compiled with gfortran and intel fortran helped by cmake. In addition to the earth’s atmosphere, particle tracking in the arbitrary spherical media with a common center is available with COSMOS X. This allows seamless simulations in air, water, ice, soil, concrete and also simulations in the atmosphere of stars and planets. For the design of new experiments and calculations of cosmic-ray interactions in the non-earth environments, COSMOS X opens wide possibilities. Basic functions and some interesting applications of COSMOS X are presented in the conference. © Copyright owned by the author(s) under the terms of the Creative Commons.

关键词： Cosmic rays

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Nucleon form factors in Nf=2+1 lattice QCD at the physical point: Finite lattice spacing effect on the root-mean-square radii

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Physical Review D 2024年第9期109卷 094505-094505页

作者： Ryutaro Tsuji Yasumichi Aoki Ken-Ichi Ishikawa Yoshinobu Kuramashi Shoichi Sasaki Kohei Sato Eigo Shintani Hiromasa Watanabe Takeshi Yamazaki Department of Physics Tohoku University Sendai 980-8578 Japan RIKEN Center for Computational Science Kobe 650-0047 Japan Core of Research for the Energetic Universe Graduate School of Advanced Science and Engineering Hiroshima University Higashi-Hiroshima 739-8526 Japan Center for Computational Sciences University of Tsukuba Tsukuba Ibaraki 305-8577 Japan Degree Programs in Pure and Applied Sciences Graduate School of Science and Technology University of Tsukuba Ibaraki 305-8571 Japan Yukawa Institute for Theoretical Physics Kyoto University Kyoto 606-8502 Japan Institute of Pure and Applied Sciences University of Tsukuba Tsukuba Ibaraki 305-8571 Japan

We present results for the nucleon form factors: electric (GE), magnetic (GM), axial (FA), induced pseudoscalar (FP), and pseudoscalar (GP) form factors, using the second PACS10 ensemble that is one of three sets of 2+1 flavor lattice QCD configurations at physical quark masses in large spatial volumes [exceeding (10 fm)3]. The second PACS10 gauge configurations are generated by the PACS Collaboration with the six stout-smeared O(a) improved Wilson quark action and Iwasaki gauge action at the second gauge coupling β=2.00 corresponding to the lattice spacing of a=0.063 fm. We determine the isovector electric, magnetic and axial radii, and magnetic moment from the corresponding form factors, as well as the axial-vector coupling gA. Combining our previous results for the coarser lattice spacing [E. Shintani et al., Phys. Rev. D 99, 014510 (2019); Phys. Rev. D 102, 019902(E) (2020)], the finite lattice spacing effects on the isovector radii, magnetic moment, and axial-vector coupling are investigated using the difference between the two results. It was found that the effect on gA is kept smaller than the statistical error of 2% while the effect on the isovector radii was observed as a possible discretization error of about 10%, regardless of the channel. We also report the partially conserved axial-vector current relation using a set of nucleon three-point correlation functions in order to verify the effect by O(a) improvement of the axial-vector current.

关键词： Lattice QCD Nucleons

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Advances in filler-crosslinked membranes for hydrogen fuel cells in sustainable energy generation

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International Journal of Hydrogen Energy 2025年 140卷 745-776页

作者： Aminul Islam Mamun Shahriar Md. Tarekul Islam Siow Hwa Teo M. Azizur R. Khan Yun Hin Taufiq-Yap Suman C. Mohanta Ariyan Islam Rehan Adiba Islam Rasee Khadiza Tul Kubra Md. Munjur Hasan Md. Shad Salman R.M. Waliullah Md. Nazmul Hasan Md. Chanmiya Sheikh Tetsuya Uchida Mrs Eti Awual Mohammed Sohrab Hossain Hussein Znad Md. Rabiul Awual Department of Petroleum and Mining Engineering Jashore University of Science and Technology Jashore 7408 Bangladesh College of Engineering Korea University 145 Anam-ro Seongbuk-gu Seoul 02841 Republic of Korea Department of Chemistry Jashore University of Science and Technology Jashore 7408 Bangladesh Department of Leather Engineering Faculty of Mechanical Engineering Khulna University of Engineering and Technology Khulna 9203 Bangladesh Industrial Chemistry Program Faculty of Science and Natural Resources Universiti Malaysia Sabah 88400 Kota Kinabalu Sabah Malaysia Catalysis Science and Technology Research Centre Faculty of Science Universiti Putra Malaysia Serdang 43400 Malaysia Department of Chemistry School of Science The University of Tokyo 7-3-1 Bunkyo-ku Tokyo 113-0033 Japan Department of Chemistry Graduate School of Science Osaka University Osaka 560-0043 Japan Institute for Chemical Research Kyoto University Gokasho Uji Kyoto 611-0011 Japan Division of Applied Chemistry Graduate School of Natural Science and Technology Okayama University 1-1 Tsushima-naka 3-Chome Okayama 700-8530 Japan Western Australian School of Mines: Minerals Energy and Chemical Engineering Curtin University GPO Box U 1987 Perth WA 6845 Australia

Fuel cell membranes can be used in various ways to achieve zero-emission transport and energy systems, which offer a promising way to power production due to their higher efficiency compared to the internal combustion engine and the eco-environment. Perfluoro sulfonic acid membranes used for proton exchange membranes (PEMs) have certain drawbacks, like higher fuel permeability and expense, lower mechanical and chemical durability, and proton conductivity under low humidity and above 80 °C temperature. Researchers have drawn their attention to the production of polymer electrolyte membranes with higher proton conductivity, thermal and chemical resilience, maximum power density, lower fuel permeability, and lower expense. For sustainable clean energy generation, a review covering the most useful features of advanced material-associated membranes would be of great benefit to all interested communities. This paper endeavors to explore several types of novel inorganic fillers and crosslinking agents, which have been incorporated into membrane matrices to design the desired properties for an advanced fuel cell system. Membrane parameters such as proton conductivity, the ability of H 2 transport, and the stability of the membrane are described. Research directions for developing fuel cell membranes are addressed based on several challenges suggested. The technological advancement of nanostructured materials for fuel cell applications is believed to significantly promote the future clean energy generation technology in practice.

关键词： Advanced materials Fuel cell Hydrogen gas generation Proton exchange membrane Polymer

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Three-dimensional construction of hyperuniform, nonhyperuniform, and antihyperuniform disordered heterogeneous materials and their transport properties via spectral density functions

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Physical Review E 2025年第3期111卷 035310-035310页

作者： Wenlong Shi Yang Jiao Salvatore Torquato Materials Science and Engineering Arizona State University Tempe Arizona 85287 USA Department of Physics Arizona State University Tempe Arizona 85287 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Physics Princeton University Princeton New Jersey 08544 USA Princeton Institute of Materials Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Rigorous theories connecting physical properties of a heterogeneous material to its microstructure offer a promising avenue to guide the computational material design and optimization. The spectral density function χ̃V(k), which can be obtained experimentally from scattering data, enables accurate determination of various transport and wave propagation characteristics, including the time-dependent diffusion spreadability S(t) and effective dynamic dielectric constant εe for electromagnetic wave propagation. Moreover, χ̃V(k) determines rigorous upper bounds on the fluid permeability K. Given the importance of χ̃V(k), we present here an efficient Fourier-space based computational framework to construct three-dimensional (3D) statistically isotropic two-phase heterogeneous materials corresponding to targeted spectral density functions. In particular, we employ a variety of analytical functional forms for χ̃V(k) that satisfy all known necessary conditions to construct disordered stealthy hyperuniform, standard hyperuniform, nonhyperuniform, and antihyperuniform two-phase heterogeneous material systems at varying phase volume fractions. We show that by tuning the correlations in the system across length scales via the targeted functions, one can generate a rich spectrum of distinct structures within each of the above classes of materials. Importantly, we present the first realization of antihyperuniform two-phase heterogeneous materials in 3D, which are characterized by autocovariance function χV(r) with a power-law tail, resulting in microstructures that contain clusters of dramatically different sizes and morphologies. We also determine the diffusion spreadability S(t) and estimate the fluid permeability K associated with all of the constructed materials directly from the corresponding spectral densities. Although it is well established that the long-time asymptotic scaling behavior of S(t) only depends on the functional form of χ̃V(k), with the stealthy hyperuniform a

关键词： Spectral density

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Enhancement of effluent degradation by zinc oxide, carbon nitride, and carbon xerogel trifecta on brass monoliths

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Environmental science and Pollution Research 2024年第40期31卷 53472-53496页

作者： da Silva, Émerson Felipe Mendonça Garcia, Ramón Raudel Peña Rodrigues, Liana Alvares Napoleão, Daniella Carla Sanz, Oihane Almeida, Luciano Costa Department of Chemical Engineering Technology and Geoscience Center Federal University of Pernambuco PE Recife50740-521 Brazil Pós Graduate Program in Materials Science and Engineering Federal University of Piauí PI Teresina64049-550 Brazil Academic Unit of Cabo de Santo Agostinho Federal Rural University of Pernambuco PE Cabo de Santo Agostinho54518-430 Brazil Dept. of Applied Chemistry Chemistry Faculty University of the Basque Country UPV/EHU P. Lardizabala 3 San Sebastian20018 Spain Escola de Engenharia de Lorena EEL/USP Estrada Municipal Do Campinho S/N São Paulo LorenaCEP 12602-810 Brazil

In recent years, heterogeneous photocatalysis has emerged as a promising alternative for the treatment of organic pollutants. This technique offers several advantages, such as low cost and ease of operation. However, finding a semiconductor material that is both operationally viable and highly active under solar irradiation remains a challenge, often requiring materials of nanometric size. Furthermore, in many processes, photocatalysts are suspended in the solution, requiring additional steps to remove them. This can render the technique economically unviable, especially for nanosized catalysts. This work demonstrated the feasibility of using a structured photocatalyst (ZnO, g-C3N4, and carbon xerogel) optimized for this photodegradation process. The synthesized materials were characterized by nitrogen adsorption and desorption, X-ray diffraction (XRD), and diffuse reflectance spectroscopy (DRS). Adhesion testing demonstrated the efficiency of the deposition technique, with film adhesion exceeding 90%. The photocatalytic evaluation was performed using a mixture of three textile dyes in a recycle photoreactor, varying pH (4.7 and 10), recycle flow rate (2, 4, and 6 L h−1), immobilized mass (1, 2, and 3 mg cm−2), monolith height (1.5, 3.0, and 4.5 cm), and type of radiation (solar and visible artificials;and natural solar). The structured photocatalyst degraded over 99% of the dye mixture under artificial radiation. The solar energy results are highly promising, achieving a degradation efficiency of approximately 74%. Furthermore, it was possible to regenerate the structured photocatalyst up to seven consecutive times using exclusively natural solar light and maintain a degradation rate of around 70%. These results reinforce the feasibility and potential application of this system in photocatalytic reactions, highlighting its effectiveness and sustainability. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2024.

关键词： Heterojunctions

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PIRATENETS: PHYSICS-INFORMED DEEP LEARNING WITH RESIDUAL ADAPTIVE NETWORKS

arXiv

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arXiv 2024年

作者： Wang, Sifan Li, Bowen Perdikaris, Paris Chen, Yuhan Graduate Group in Applied Mathematics and Computational Science University of Pennsylvania PhiladelphiaPA19104 United States Department of Mathematics Duke University DurhamNC27708 United States Department of Mechanical Engineering and Applied Mechanics University of Pennsylvania PhiladelphiaPA19104 United States Department of Electrical and Computer Engineering North Carolina State University RaleighNC27695 United States

While physics-informed neural networks (PINNs) have become a popular deep learning framework for tackling forward and inverse problems governed by partial differential equations (PDEs), their performance is known to degrade when larger and deeper neural network architectures are employed. Our study identifies that the root of this counter-intuitive behavior lies in the use of multi-layer perceptron (MLP) architectures with non-suitable initialization schemes, which result in poor trainablity for the network derivatives, and ultimately lead to an unstable minimization of the PDE residual loss. To address this, we introduce Physics-Informed Residual Adaptive Networks (PirateNets), a novel architecture that is designed to facilitate stable and efficient training of deep PINN models. PirateNets leverage a novel adaptive residual connection, which allows the networks to be initialized as shallow networks that progressively deepen during training. We also show that the proposed initialization scheme allows us to encode appropriate inductive biases corresponding to a given PDE system into the network architecture. We provide comprehensive empirical evidence showing that PirateNets are easier to optimize and can gain accuracy from considerably increased depth, ultimately achieving state-of-the-art results across various benchmarks. All code and data accompanying this manuscript will be made publicly available at https://***/PredictiveIntelligenceLab/jaxpi. © 2024, CC BY-NC-ND.

关键词： Inverse problems

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KNU-DTI: KNowledge United Drug-Target Interaction prediction

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Computers in Biology and Medicine 2025年 189卷 109927-109927页

作者： Heo, Ryong Lee, Dahyeon Kim, Byung Ju Seo, Sangmin Park, Sanghyun Park, Chihyun Interdisciplinary Graduate Program in Medical Bigdata Convergence Kangwon National University Gangwon-do Chuncheon-si24341 Korea Republic of Department of Data Science Kangwon National University Korea Republic of UBLBio Corporation Yeongtong-ro 237 Gyeonggi-do Suwon16679 Korea Republic of Department of Computer Science Yonsei University Yonsei-ro 50 Seodaemun-gu Seoul03722 Korea Republic of Department of Computer Science and Engineering Kangwon National University Korea Republic of

Motivation: Accurately predicting drug-target protein interactions (DTI) is a cornerstone of drug discovery, enabling the identification of potential therapeutic compounds. Sequence-based prediction models, despite their simplicity, hold great promise in extracting essential information directly from raw sequences. However, the focus in recent DTI studies has increasingly shifted toward enhancing algorithmic complexity, often at the expense of fully leveraging robust sequence representation learning methods. This shift has led to the underestimation and gradual neglect of methodologies aimed at effectively capturing discriminative features from sequences. Our work seeks to address this oversight by emphasizing the value of well-constructed sequence representation algorithms, demonstrating that even with simple interaction mapping algorithm techniques, accurate DTI models can be achieved. By prioritizing meaningful information extraction over excessive model complexity, we aim to advance the development of practical and generalizable DTI prediction frameworks. Results: We developed the KNowledge Uniting DTI model (KNU-DTI), which retrieves structural information and unites them. Protein structural properties were obtained using structural property sequence (SPS). Extended-connectivity fingerprint (ECFP) was used to estimate the structure-activity relationship in molecules. Including these two features, a total of five latent vectors were derived from protein and molecule via various neural networks and integrated by elemental-wise addition to predict binding interactions or affinity. Using four test concepts to evaluate the model, we show that the model outperforms recently published competitors. Finally, a case study indicated that our model has a competitive edge over existing docking simulations in some cases. © 2025

关键词： Prediction models

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Prioritization of key indicators for the classification of successional stages in regenerating subtropical Atlantic forest, Southern Brazil: a proposal based on multivariate order statistics

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Environment Systems and Decisions 2023年第2期43卷 232-241页

作者： Bressane, Adriano Siminski, Alexandre Gomes, Isadora Gurjon Melo, Carrie Peres da Rosa, Graziele Coraline Scofano dos Santos Galvão, Amanda Louisi Silva, Mirela Beatriz de Castro Medeiros, Líliam César Negri, Rogério Galante Institute of Science and Technology (ICT) Environmental Engineering Department Campus at São José dos Campos City Rodovia Presidente Dutra Km 1378—Eugênio de Melo12247-004 CEP São José Dos Campos/SP Brazil Agricultural and Natural Ecosystems Graduate Program Federal University of Santa Catarina (UFSC) Campus at Curitibanus City Rod. Ulysses Gaboardi km 3 CEP Curitibanos - SC 89520-000 Brazil Civil and Environmental Engineering Graduate Program São Paulo State University (UNESP) Campus at Bauru City Av. Eng. Luiz Edmundo C. Coube 14-01—Vargem Limpa CEP Bauru—SP/SP 17033-360 Brazil

Statement of problem. Brazilian guidelines establish a set of parameters to classify forest regeneration stages, but there are no criteria or evidence for prioritizing key indicators. Purpose. This study performed a comparative analysis between phytosociological parameters to verify the hypothesis that there is a difference in their explanatory power of the forest regeneration stages. Consequently, it shows the need to prioritize key indicators for classifying forest regeneration stages. Material and methods. The analyzes were carried out using a database of the Floristic Forest Inventory of Santa Catarina, Southern Brazil, composed of 177 sampling units of subtropical Atlantic forest (Mixed Ombrophilous Forest) characterized according to 12 quantitative and qualitative phytosociological parameters. Several statistical tests were performed to analyze the explanatory ability of the phytosociological parameters. Such process includes tests for multivariate ordering, principal component analysis (PCA), discriminant analysis (FDA and QDA), exploratory factor analysis (EFA), and multiple correspondence analysis (MCA). Afterward, is provided a ranking regarding the analyzed indicators based on their usefulness to separate forest regeneration stages, measured in terms of classification accuracy according to the QUEST (Quick Unbiased Efficient Statistical) algorithm. The hypothesis was verified with two-way tests at a significance level (α) equal to 0.05, for a test power (1-β) of 0.8 and a minimum detectable effect of medium size (ρ = 0.3). Results. Statistical significance tests confirmed the research hypothesis. Regarding both the qualitative and quantitative variables, the ranking resulting from the discriminant analysis provided the best accuracy (85.3%). In decreasing priority order, was defined the following parameter order: basal area, number of individuals and species, Shannon diversity index, diameter at breast height, total height, stem height, leaf litter, canop

关键词： Ombrophilous forest Prioritization of indicators Succession stage

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