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Machine learning interatomic potential for molecular dynamics simulation of the ferroelectric KNbO3 perovskite

Physical Review B 2023年第1期107卷 014101-014101页

作者： Hao-Cheng Thong XiaoYang Wang Jian Han Linfeng Zhang Bei Li Ke Wang Ben Xu State Key Laboratory of New Ceramics and Fine Processing School of Materials Science and Engineering Tsinghua University Beijing 100084 People's Republic of China Graduate School China Academy of Engineering Physics Beijing 100193 People's Republic of China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Beijing 100088 People's Republic of China Beijing Institute of Big Data Research Beijing 100871 People's Republic of China School of Materials Science and Engineering Research Center for Materials Genome Engineering Wuhan University of Technology Wuhan 430070 People's Republic of China

Ferroelectric perovskites have been ubiquitously applied in piezoelectric devices for decades, among which ecofriendly lead-free (K,Na)NbO3−based materials have been recently demonstrated to be an excellent candidate for sustainable development. Molecular dynamics is a versatile theoretical calculation approach for the investigation of the dynamical properties of ferroelectric perovskites. However, molecular dynamics simulation of ferroelectric perovskites has been limited to simple systems, since the conventional construction of interatomic potential is rather difficult and inefficient. In the present study, we construct a machine-learning interatomic potential of KNbO3 [as a representative system of (K,Na)NbO3] by using a deep neural network model. Including first-principles calculation data into the training data set ensures the quantum-mechanics accuracy of the interatomic potential. The molecular dynamics based on machine-learning interatomic potential shows good agreement with the first-principles calculations, which can accurately predict multiple fundamental properties, e.g., atomic force, energy, elastic properties, and phonon dispersion. In addition, the interatomic potential exhibits satisfactory performance in the simulation of domain wall and temperature-dependent phase transition. The construction of interatomic potential based on machine learning could potentially be transferred to other ferroelectric perovskites and consequently benefit the theoretical study of ferroelectrics.

关键词： Domain walls Elasticity Ferroelectricity First-principles calculations Phase transitions Phonons Piezoelectricity Machine learning Molecular dynamics

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Decoding Speech Categorization using Microstate Cortical EEG Signals and Machine Learning

Decoding Speech Categorization using Microstate Cortical EEG...

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IEEE Signal Processing in Medicine and Biology Symposium (SPMB)

作者： M. Mahmud M. Hasan M. Yeasin G. Bidelman Div. of General Internal Medicine Univ. of Tennessee Health Science Center Memphis TN USA Department of Electrical and Computer Engineering University of Memphis TN USA Computational and Data Science Middle Tennessee State University Murfreesboro TN USA Department of Speech Language and Hearing Sciences Indiana University Bloomington IN USA

ISBN: (数字)9798350388572

ISBN: (纸本)9798350388589

Categorical perception (CP) is a perceptual phenomenon that refers to the tendency of humans to group speech sounds into discrete units. In this work, we used cortical event-related potential (ERP) signals, recorded during a speech identification task, as input to a Hierarchical Dirichlet Process Hidden Markov Model (HDP-HMM) and machine learning (ML) classifiers to examine how neural signatures of the brain distinguish prototypical vs. ambiguous speech token categories. Particularly, we used extreme gradient boosting (XGBoost), support vector machine, and random forest classifiers. Our analysis shows that using source reconstructed whole-brain data, the XGBoost classifier yielded the best classification accuracy of 94.12% with (area under the curve (AUC) 94.13%, Precision 94.00%, F1-score 94.00%) in the 197-258 ms time window after the stimulus onset. We also identified 15 important brain regions that distinguished vowel classes with accuracy of 90.28% (AUC 90.17%, F1-score 90.00%, Precision 90.00%), 4% less than whole-brain data. Remarkably, out of these 15 critical brain regions, nine were from the left hemisphere, consistent with the left-brain dominance for language processing. The best speech decoding was obtained from early portions of the ERP (~180-320 ms), which corroborates notions that sensory encoding is critical for successful phonetic processing.

关键词： Support vector machines Accuracy Hidden Markov models Phonetics Signal processing Electroencephalography Real-time systems Decoding Speech processing Random forests

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Early Stage Design of a mHealth Intervention for Managing Gestational Diabetes Mellitus in Bangladeshi Women 25th

Early Stage Design of a mHealth Intervention for Managing...

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25th International Conference on Human-Computer Interaction, HCII 2023

作者： Islam, Ashraful Ahmed, Eshtiak Islam, Md Rakibul EMPATHY Lab Center for Computational and Data Sciences Independent University Bangladesh Dhaka Bangladesh Department of Computer Science and Engineering Independent University Bangladesh Dhaka Bangladesh Faculty of Information Technology and Communication Sciences Tampere University Tampere Finland Computer Science Department University of Wisconsin - Eau Claire Eau ClaireWI United States

ISBN: (纸本)9783031492112

Gestational Diabetes Mellitus (GDM) is a rising concern worldwide, particularly in low-resource countries such as Bangladesh, where access to healthcare facilities is limited and awareness of GDM management is inadequate. This work proposes an early-stage design of user interfaces (UIs) for a mobile health (mHealth) intervention using the Bengali language that allows users to input daily measures of blood glucose, weight, and other GDM-related health data. The intervention is designed to provide users with personalized feedback based on their input and the necessary coaching for managing GDM. It also reminds users to take medication if prescribed by their doctors. The app has six key features: blood glucose tracking, food logging, medication reminders, activity tracking, educational resources, and personalized recommendations. Overall, this work provides a valuable contribution to the field of mHealth-based maternal and child health in Bangladesh. However, further research is necessary to evaluate the effectiveness and feasibility of the intervention in real-world scenarios. Such evaluations will provide valuable insights into its potential impact and help refine the design to better serve the needs of GDM patients in Bangladesh. © 2024, The Author(s), under exclusive license to Springer Nature Switzerland AG.

关键词： mHealth

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NC-ALG: Graph-Based Active Learning Under Noisy Crowd

NC-ALG: Graph-Based Active Learning Under Noisy Crowd

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International Conference on data engineering

作者： Wentao Zhang Yexin Wang Zhenbang You Yang Li Gang Cao Zhi Yang Bin Cui Center for Machine Learning Research Peking University Institute of Advanced Algorithms Research Shanghai National Engineering Labratory for Big Data Analytics and Applications Key Lab of High Confidence Software Technologies Peking University Department of Data Platform TEG Tencent Inc. Beijing Academy of Artificial Intelligence Institute of Computational Social Science Peking University Qingdao

ISBN: (数字)9798350317152

ISBN: (纸本)9798350317169

Graph Neural Networks (GNNs) have achieved great success in various data mining tasks but they heavily rely on a large number of annotated nodes, requiring considerable human efforts. Despite the effectiveness of existing GNN-based Active Learning (AL) methods, they assume that the annotated labels are always correct, which is contradictory to the error-prone labeling process in a practical crowdsourcing environment. Besides, due to this impractical assumption, existing works only focus on optimizing the node selection in AL but neglect optimizing the labeling process. Therefore, we present NC-ALG, the first GNN-based AL framework that optimizes both the node selection and node labeling process under a noisy crowd. For node selection, NC-ALG introduces a new measurement to model influence reliability and an effective influence maximization objective to select nodes. For node labeling, NC-ALG significantly reduces the labeling cost by considering the model-predicted labels and the labels of mirror nodes. To the best of our knowledge, this is the first attempt to consider GNN-based AL under the practical noisy crowd. Empirical studies on public datasets demonstrate that NC-ALG significantly outperforms existing methods in terms labeling efficiency. Notably, it only takes NC-ALG one-third of the labeling budget that the competitive baseline GRAIN needs to achieve an accuracy of 70.7 % on PubMed.

关键词： Crowdsourcing Costs Noise Predictive models Graph neural networks Labeling Noise measurement

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A Novel data Augmentation Method for Robotic Surgical Instrument Small Part Segmentation in Complex Scenes 23

A Novel Data Augmentation Method for Robotic Surgical Instru...

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Proceedings of the 6th International Conference on Machine Learning and Machine Intelligence

作者： Dewei Yang Yongjian Li Xin Wang Jie Liu Xiaobo Zhou College of Advanced Manufacturing Engineering Chongqing University of Posts and Telecommunications China Biomedical Big Data Center West China Hospital of Sichuan University China Division of Pancreatic Surgery West China Hospital of Sichuan University China Chengdu Withai Innovations Technology Company China Center for Computational Systems Medicine University of Texas Health Science Center at Houston USA

ISBN: (纸本)9798400709456

Accurate and robust segmentation of surgical instrument parts is urgently required by AI enhanced intelligent surgery and automatic surgery skill evaluation. However, it is still a challenging problem due to the multiple small areas of frontal clasper and wrist parts, complicated object occlusion and light variation issues. Increasing high quality labeled data is effective to improve the performance but labor-costing. A novel instrument data augmentation method is proposed to generate high quality training data through planar instrument replacement and orientation adjustment. Moreover, image repainting methods are utilized to recover the occluded parts by instruments and generate clean tissue images. Then joint angle reconfigured instruments are placed on recovered clean tissue images to generate simulated surgery images, and we control the occlusion rates and overlapping areas by which high quality instrument manipulation augmented training data are generated automatically. Detailed experiment results show our proposed data augmentation method make existing methods achieve better segmentation accuracy and robustness of wrist and clasper part, especially the fault detection errors decreased significantly in instrument overlapping and complicated lighting conditions.

关键词： data augmentation Robotic instrument segmentation Small part segmentation

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Adaptive fast-reaching nonsingular terminal sliding mode tracking control for quadrotor UAVs subject to model uncertainties and external disturbances

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Ain Shams engineering Journal 2023年第8期14卷

作者： Mobayen, Saleh El-Sousy, Fayez F.M. Alattas, Khalid A Mofid, Omid Fekih, Afef Rojsiraphisal, Thaned Graduate School of Intelligent Data Science National Yunlin University of Science and Technology 123 University Road Section 3 Douliou Yunlin640301 Taiwan Department of Electrical Engineering Prince Sattam Bin Abdulaziz University Al Kharj Saudi Arabia Department of Computer Science and Artificial Intelligence College of Computer Science and Engineering University of Jeddah Jeddah Saudi Arabia Department of Electrical and Computer Engineering University of Louisiana at Lafayette Lafayette United States Advanced Research Center for Computational Simulation Department of Mathematics Faculty of Science Chiang Mai University Chiang Mai50200 Thailand Data Science Research Center Department of Mathematics Faculty of Science Chiang Mai University Chiang Mai50200 Thailand

This paper proposes an adaptive fast-reaching nonsingular terminal sliding mode control approach for the position and attitude tracking control of a quadrotor UAV subject to model uncertainty and external disturbances. To this end, a fast-reaching nonsingular terminal sliding surface is defined with the aim of fast convergence of the tracking error. The fast reachability of the nonsingular terminal sliding surface is proven using the Lyapunov stability theory. Since, in practice, the upper bounds of model uncertainties and external disturbances are unknown, an adaptive control scheme is considered to approximate them. The fast-reaching nonsingular terminal sliding mode control approach was augmented with the adaptive scheme to ensure both, the fast convergence of the switching surfaces and the rejection of model uncertainties and external disturbances. The effectiveness of the proposed adaptive fast-reaching nonsingular terminal sliding mode control approach is assessed using simulations of a quadrotor system implemented in MATLAB/Simulink software. The obtained results are further compared to those of an existing approach in terms of tracking performance, robustness, and integrator of absolute-value of error criteria. © 2022 THE AUTHORS

关键词： Unmanned aerial vehicles (UAV)

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Immersive Biography: Supporting Intercultural Empathy and Understanding for Displaced Cultural Objects in Virtual Reality 25

Immersive Biography: Supporting Intercultural Empathy and Un...

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2025 CHI Conference on Human Factors in Computing Systems, CHI 2025

作者： Zhao, Ke Chen, Ruiqi Zhang, Xiaziyu Wang, Chenxi Chen, Siling Wang, Xiaoguang Wang, Yujue Tong, Xin School of Information Management Wuhan University Wuhan China Duke Kunshan University Kunshan China Human Centered Design & Engineering University of Washington Seattle WA United States School of Design Politecnico di Milano Milan Italy Intelligent Computing Laboratory for Cultural Heritage Wuhan University Wuhan China Thrust of Computational Media and Arts Hong Kong University of Science and Technology (Guangzhou) Guangzhou China Data Science Research Center Duke Kunshan University Suzhou Kunshan China

ISBN: (纸本)9798400713941

Displaced cultural objects often act as mediators of intercultural understanding due to their connection between the original and host communities. This study explores how immersive embodied VR biography enhances intercultural empathy and understanding of displaced cultural objects. We took the famous Chinese painting, the Admonitions Scroll, housed at the British Museum as an example to design an Immersive Biography in VR. We conducted an empirical study with 24 participants from source and non-source communities. Findings suggested that interacting with biographical narratives of displaced cultural objects in a personified embodied way can effectively promote intercultural empathy and understanding. Additionally, simulated intercultural scenarios and dialogues with personified cultural objects fostered intercultural empathy in both groups, with a stronger effect observed in non-source communities due to differences in cultural identity and personal connections. Our study provided the potential and practical insights of immersive technologies to inspire intercultural communication for displaced cultural objects. © 2025 Copyright held by the owner/author(s). Publication rights licensed to ACM.

关键词： Displaced cultural objects Embodied narratives Intercultural empathy Object biography Virtual Reality

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Vacancy-Type Defects in Thin HfO2 Layers Probed by Monoenergetic Positron Beams 30

Vacancy-Type Defects in Thin HfO2 Layers Probed by Monoenerg...

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30th International Symposium on Semiconductor Manufacturing, ISSM 2024

作者： Uedono, Akira Kawakami, Kazuya Kuribara, Tatsunori Hasunuma, Ryu Harashima, Yosuke Shigeta, Yasuteru Ni, Zeyuan Yan, Ruolin Nakamura, Hideo Notake, Akira Moriya, Tsuyoshi Michishio, Koji Ishibashi, Shoji University of Tsukuba Faculty of Pure and Applied Science Ibaraki Tsukuba305-8573 Japan Nara Institute of Science and Technology Graduate School of Science and Technology Nara Ikoma630-0192 Japan Tokyo Electron Technology Solutions Ltd. S-Technology Development Center Yamanashi Nirasaki407-0192 Japan Tokyo Electron Technology Solutions Ltd. Development Department 1 Yamanashi Nirasaki407-0192 Japan Tokyo Electron Ltd. Digital Design Center Hokkaido Sapporo060-0003 Japan Tokyo Electron Technology Solutions Ltd. Software and Data Engineering Division Yamanashi Nirasaki407-0192 Japan National Institute of Advanced Industrial Science and Technology Research Institute for Measurement and Analytical Instrumentation Ibaraki Tsukuba305-8568 Japan National Institute of Advanced Industrial Science and Technology Research Center for Computational Design of Advanced Functional Materials Ibaraki Tsukuba305-8568 Japan

ISBN: (纸本)9798331510589

Behaviors of vacancies during the amorphous-to-crystalline transition of thin HfO2 layers were studied by monoenergetic positron beams. The HfO2 layers with 430 nm thickness were fabricated on TiN/Si templates by atomic layer deposition technique. The major vacancy-type defects in the layers were identified as (i) Hf vacancies (VHf) coupled with oxygen vacancies (VOs) and (ii) vacancy clusters. After annealing at 500°C, the concentration of vacancy clusters increased, which was attributed to the agglomeration of intrinsic open spaces in the amorphous phase upon the phase transition from amorphous to crystalline phases. The phase transition started near the interface between the HfO2 layer and bottom electrodes (TiN). After the crystallization, the concentration of vacancy clusters decreased as the annealing temperature increased. © 2024 IEEE.

关键词： Positron annihilation

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China CDC weekly 2022年第40期4卷 885-889,I0002-I0005页

作者： Yuan Bai Mingda Xu Caifen Liu Mingwang Shen Lin Wang Linwei Tian Suoyi Tan Lei Zhang Petter Holme Xin Lu Eric H.Y.Lau Benjamin J.Cowling Zhanwei Du WHO Collaborating Centre for Infectious Disease Epidemiology and Control School of Public HealthLi Ka Shing Faculty of MedicineThe University of Hong KongHong Kong Special Administrative RegionChina Laboratory of Data Discovery for Health Limited(D24H) Hong Kong Science ParkHong Kong Special Administrative RegionChina China-Australia Joint Research Center for Infectious Diseases School of Public HealthXi’an Jiaotong University Health Science CenterXi’an CityShaanxi ProvinceChina Department of Genetics University of CambridgeCambridge CB23EHUK College of Systems Engineering National University of Defense TechnologyChangsha CityHunan ProvinceChina Department of Computer Science Aalto UniversityEspooFinland Center for Computational Social Science Kobe UniversityKobeJapan

Introduction:Minimizing the importation and exportation risks of coronavirus disease 2019(COVID-19)is a primary concern for sustaining the“Dynamic COVID-zero”strategy in *** estimation is essential for cities to conduct before relaxing border control ***:Informed by the daily number of passengers traveling between 367 prefectures(cities)in China,this study used a stochastic metapopulation model parameterized with COVID-19 epidemic characteristics to estimate the importation and exportation ***:Under the transmission scenario(R0=5.49),this study estimated the cumulative case incidence of Changchun City,Jilin Province as 3,233(95%confidence interval:1,480,4,986)before a lockdown on March 14,2022,which is close to the 3,168 cases reported in real life by March 16,*** a total of 367 prefectures(cities),127(35%)had high exportation risks according to the simulation and could transmit the disease to 50%of all other regions within a period from 17 to 94 *** average time until a new infection arrives in a location in 1 of the 367 prefectures(cities)ranged from 26 to 101 ***:Estimating COVID-19 importation and exportation risks is necessary for preparedness,prevention,and control measures of COVID-19—especially when new variants emerge.

关键词： Export Changchun prevention

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Characterization of heavy-chain antibody gene repertoires in Bactrian camels

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Journal of Genetics and Genomics 2023年第1期50卷 38-45页

作者： Yuexing Liu Li Yi Yixue Li Zhen Wang Jirimutu CAS Key Laboratory of Computational Biology Shanghai Institute of Nutrition and HealthUniversity of Chinese Academy of SciencesChinese Academy of SciencesShanghai 200031China Key Laboratory of Dairy Biotechnology and Engineering Ministry of EducationCollege of Food Science and EngineeringInner Mongolia Agricultural UniversityHuhhotInner Mongolia 010018China Hangzhou Institute for Advanced Study University of Chinese Academy of SciencesHangzhouZhejiang 310024China School of Life Sciences and Biotechnology Shanghai Jiao Tong UniversityShanghai 200240China Guangzhou Laboratory GuangzhouGuangdong 510005China Bio-Med Big Data Center Shanghai Institute of Nutrition and HealthUniversity of Chinese Academy of SciencesChinese Academy of SciencesShanghai 200031China Collaborative Innovation Center for Genetics and Development Fudan UniversityShanghai 200433China Inner Mongolia Institute of Camel Research West AlaxInner Mongolia 737399China

Camelids are the only mammals that can produce functional heavy-chain antibodies(HCAbs).Although HCAbs were discovered over 30 years ago,the antibody gene repertoire of Bactrian camels remains largely *** characterize the diversity of variable genes of HCAbs(VHHs),germline and rearranged VHH repertoires are *** analysis shows that all camelid VHH genes are derived from a common ancestor and the nucleotide diversity of VHHs is similar across all camelid *** species-specific hallmark sites are identified,the non-canonical cysteines specific to VHHs are distinct in Bactrian camels and dromedaries compared with *** low divergence at the germline repertoire between wild and domestic Bactrian camels,higher expression of VHHs is observed in some wild Bactrian camels than that of domestic *** study not only adds our understanding of VHH repertoire diversity across camelids,but also provides useful resources for HCAb engineering.

关键词： Bactrian camel Heavy-chain antibody Nanobody Immune repertoire diversity Non-canonical cysteine

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