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Lightweight equivariant model for efficient machine learning interatomic potentials

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arXiv 2023年

作者： Yang, Ziduo Wang, Xian Li, Yifan Lv, Qiujie Chen, Calvin Yu-Chian Shen, Lei Department of Mechanical Engineering National University of Singapore Singapore117575 Singapore Artificial Intelligence Medical Research Center School of Intelligent Systems Engineering Shenzhen Campus of Sun Yat-sen University Shenzhen518107 China Department of Physics National University of Singapore Singapore117551 Singapore -Preferred Program School of Electronic and Computer Engineering Peking University Shenzhen Graduate School Shenzhen518055 China State Key Laboratory of Chemical Oncogenomics School of Chemical Biology and Biotechnology Peking University Shenzhen Graduate School Shenzhen518055 China Guangdong L-Med Biotechnology Co. Ltd Guangdong Meizhou514699 China Research Institute Chongqing401123 China

In modern computational materials science, deep learning has shown the capability to predict interatomic potentials, thereby supporting and accelerating conventional simulations. However, existing models typically sacrifice either accuracy or efficiency. Moreover, lightweight models are highly demanded for offering simulating systems on a considerably larger scale at reduced computational costs. Here, we introduce a lightweight equivariant interaction graph neural network (LEIGNN) that can enable accurate and efficient interatomic potential and force predictions for molecules and crystals. Rather than relying on higher-order representations, LEIGNN employs a scalar-vector dual representation to encode equivariant features. By learning geometric symmetry information, our model remains lightweight while ensuring prediction accuracy and robustness through the equivariance. Our results show that LEIGNN consistently outperforms the prediction performance of the representative baselines and achieves significant efficiency across diverse datasets, which include catalysts, molecules, and organic isomers. Furthermore, we conduct molecular dynamics (MD) simulations using the LEIGNN force field across solid, liquid, and gas systems. It is found that LEIGNN can achieve the accuracy of ab initio MD across all examined systems. Copyright © 2023, The Authors. All rights reserved.

关键词： Prediction models

Learner Action Patterns in the Problem-Solving Process Related to program Code Composition Based on Tracking System Activities

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Learner Action Patterns in the Problem-Solving Process Relat...

International Conference on Informatics and Computing (ICIC)

作者： Aulia Akhrian Syahidi Ahmad Afif Supianto Tsukasa Hirashima Yutaka Watanobe Smart City Information System Applied Undergraduate Program Politeknik Negeri Banjarmasin Banjarmasin City Indonesia Research Center for Data and Information Sciences National Research and Innovation Agency (BRIN) Bandung City Indonesia Learning Engineering Laboratory Graduate School of Advanced Science and Engineering Hiroshima University Kagamiyama Higashihiroshima Japan Department of Computer Science and Engineering Division of Information Systems University of Aizu Aizu-Wakamatsu City Fukushima Japan

ISBN: (纸本)9798350345728

Learning activities are an indicator of the learner's desire to learn during the learning process. The pattern of learner action is related to learning activities. In this case, in extracting the learning process, it is necessary to collect a lot of data through analysis of the learning process. The purpose of this study is to recommend and report the performance of an activity tracking system equipped with visual artifacts as an educational data mining approach to analyze action patterns when learners complete the arrangement of program code lines in each programming problem. In this study, data were taken from activity recordings when learners used interactive learning media for a basic programming subject called TOLSYASUPI-EduMed which had problem-solving learning models embedded in their interactions. Learning Analytics is used as a method of this research and data relationships from learner actions during the learning process using the “if-then” rule. Log data is used for recording and detecting activities carried out by learners. We confirm that the results of the study are based on the findings of the data relationship that if the lines of program code are too long (more than five lines) then almost all learners experience a bottleneck condition. The completion time of each question and the number of iterations in completing the program code lines for each question have also been recorded and have a pattern of connection between the data. The information that has been obtained is then forwarded to teachers or stakeholders as key information to make appropriate feedback to learners based on the results as a means of analyzing and evaluating the programming learning process.

关键词： Visualization Codes Media Data models Recording Data mining Problem-solving

Progress in wearable electronics/photonics—Moving toward the era of artificial intelligence and internet of things

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InfoMat 2020年第6期2卷 1131-1162页

作者： Qiongfeng Shi Bowei Dong Tianyiyi He Zhongda Sun Jianxiong Zhu Zixuan Zhang Chengkuo Lee Department of Electrical and Computer Engineering National University of SingaporeSingapore117576Singapore Center for Intelligent Sensors and MEMS National University of SingaporeSingapore117608Singapore Hybrid-Integrated Flexible(Stretchable)Electronic Systems Program National University of SingaporeSingapore117608Singapore NUS Suzhou Research Institute(NUSRI) Suzhou215123China NUS Graduate School for Integrative Science and Engineering National University of SingaporeSingapore117456Singapore

The past few years have witnessed the significant impacts of wearable electronics/photonics on various aspects of our daily life,for example,healthcare monitoring and treatment,ambient monitoring,soft robotics,prosthetics,flexible display,communication,human-machine interactions,and so *** to the development in recent years,the next-generation wearable electronics and photonics are advancing rapidly toward the era of artificial intelligence(AI)and internet of things(IoT),to achieve a higher level of comfort,convenience,connection,and ***,this review provides an opportune overview of the recent progress in wearable electronics,photonics,and systems,in terms of emerging materials,transducing mechanisms,structural configurations,applications,and their further integration with other ***,development of general wearable electronics and photonics is summarized for the applications of physical sensing,chemical sensing,humanmachine interaction,display,communication,and so *** self-sustainable wearable electronics/photonics and systems are discussed based on system integration with energy harvesting and storage ***,technology fusion of wearable systems and AI is reviewed,showing the emergence and rapid development of intelligent/smart *** the last section of this review,perspectives about the future development trends of the next-generation wearable electronics/photonics are provided,that is,toward multifunctional,self-sustainable,and intelligent wearable systems in the AI/IoT era.

关键词： artificial intelligence energy harvesting human-machine interface internet of things wearable electronics wearable photonics

FaNDOM: Fast Nested Distance-Based Seeding of Optical Maps

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SSRN

SSRN 2021年

作者： Dehkordi, Siavash Raeisi Luebeck, Jens Bafna, Vineet Department of Computer Science & Engineering University of California San Diego San diegoCA92093 United States Bioinformatics & Systems Biology Graduate Program University of California San Diego San diegoCA92093 United States

Optical mapping provides single-molecule readouts of the locations of fluorescently labeled sequence motifs on long fragments of DNA, resolved to nucleotide-level coordinates. With the advent of microfluidic technologies for manipulating large numbers of individual molecules, and advances in the imaging of fluorescent DNA tags, it is possible to inexpensively generate high coverage and long OM molecules (>150Kbp). In addition to its use in scaffolding for de novo assembly, optical map data can also be mapped to a reference for identifying genetic structural variants implicated in Mendelian diseases and cancer. To address the computational challenge, we introduce FaNDOM (Fast Nested Distance seeding of Optical Maps) - an optical map alignment tool which greatly reduces the search space of the alignment process. On 4 benchmark human data-sets, FaNDOM was significantly (4-14X) faster than competing tools while maintaining comparable sensitivity and specificity. We used FaNDOM to map variants in 3 cancer cell-lines and identified many structural variations, including deletion of tumor-suppressor genes, duplications, gene fusions and gene-disrupting rearrangements. FaNDOM is publicly available at (https://***/jluebeck/FaNDOM). © 2021, The Authors. All rights reserved.

关键词： Genes

Electromagnetic textile absorber applied to 4G and 5G bands

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Scientific reports 2025年第1期15卷 18768页

作者： Paulo H B Carvalho Ewaldo E C Santana Allan K D Barros Filho Paulo F Silva Júnior Keyll C R Martins Talita C Azevedo Waldemir P Martins Mauro A Medeiros Rubens S Gonçalves Lourival M Sousa Filho Gricirene S Correia Gabrielle M Fernandes Talita C Pinheiro Brenda A S Rodrigues Carlos A M Cruz Graduate Program in Electrical Engineering Federal University of Maranhão (UFMA) São Luís MA Brazil. phenrique@ifma.edu.br. Graduate Program in Electrical Engineering Federal University of Maranhão (UFMA) São Luís MA Brazil. Graduate Program in Computer and Systems Engineering Maranhão State University (UEMA) São Luís MA Brazil. Graduate Program in Mechanical Engineering Federal Institute of Maranhão (IFMA) São Luís MA Brazil. Department of Electrical Engineering Federal Institute of Paraíba (IFPB) João Pessoa PB Brazil. Graduate Program in Electrical Engineering Federal University of Amazonas (UFAM) Manaus AM Brazil. Department of Electronics and Computation Federal University of Amazonas (UFAM) Manaus AM Brazil.

Absorber materials are developed to reduce electromagnetic radiation and ensure the compatibility of the operation of electronic equipment in environments subject to interference. This work presents the development of a low-cost textile electromagnetic absorber for 4G and 5G technologies, operating at frequencies of 2.5 GHz and 3.5 GHz. The proposed electromagnetic absorber utilizes a 1 mm-thick Denim substrate, with a graphite composite used in the agricultural and commercial polyvinyl acetate glue industry, with the relationship of 25 wt%. The measurements were carried out in a Vector Network Analyzer, model E5071C Agilent Technologies, with the characterization of the Denim substrate, the glue, and the identification of the best parameters for the construction of the absorber. In the project, three low-cost textile absorbers prototypes were fabricated, with G1 = 0.25 mm, G2 = 0.35 mm, and G3 = 0.5 mm of thickness layers of the composite deposited on a Denim fabric. The results indicate that the absorber prototypes G2 presents great results in the frequency range of 4G and 5G band, with a maximum absorption of 26.6 dB in 3.94 GHz, with a structure 98.83% thinner than the commercial absorber LF-75. The variation in absorption performance may be attributed to the different mechanisms by which the absorbers operate: the commercial absorber LF-75 primarily interacts with the magnetic field, whereas the textile prototype predominantly affects the electric field.

关键词： 4G and 5G bands Electromagnetic Low-cost Textile absorber

Importance of Wearable Health Monitoring systems Using IoMT;Requirements, Advantages, Disadvantages and Challenges

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Importance of Wearable Health Monitoring Systems Using IoMT;...

International Symposium on Computational Intelligence and Informatics

作者： Fahime Khozeimeh Mohamad Roshanzamir Afshin Shoeibi Mohammad Tayarani Darbandy Roohallah Alizadehsani Hamid Alinejad-Rokny Davood Ahmadian Abbas Khosravi Saeid Nahavandi Institute for Intelligent Systems Research and Innovation (IISRI) Deakin University Victoria Australia Department of Computer Engineering Fasa University Fasa Iran Internship in Health Data Analytics Program AI-enabled Processes (AIP) Research Centre Macquarie University Sydney Australia School of Architecture Islamic Azad University Taft Taft Iran BioMedical Machine Learning Lab The Graduate School of Biomedical Engineering UNSW Sydney Sydney NSW Australia Faculty of Mathematics Statistics and Computer Sciences University of Tabriz Tabriz Iran

ISBN: (纸本)9798350398830

Providing better quality of service is one of the most important goals in medical/healthcare systems. The services provided should have features such as low latency, appropriate geographic distribution, and real-time interaction. Internet of Medical Things (IoMT) technology is one of the solutions to achieve high quality of services with these features. The wearable health monitoring systems which have become popular in the last decade are one of the foundations of achievement to these features. In this paper, the importance of wearable devices under IoMT technology is investigated. There are several reasons for using wearable devices under IoMT technology, such as reducing healthcare costs and long waiting times. Therefore, anyone working on wearable devices needs to have a general understanding of how they are designed and function. In fact, the integration of new devices to monitor and alert patients about their physical health is a promising option for improving health care systems around the world. Overcrowding in medical centers will be prevented by upgrading the facilities for the virtual presence of patients. It can also ensure real-time monitoring and reduce operating costs. In addition, it can accelerate treatment of patients and reduce the cost of investment and increase its coverage.

关键词： Costs Medical devices Wearable computers Quality of service Organizations Real-time systems Security

A Normal Distribution Transform-Based Radar Odometry Designed For Scanning and Automotive Radars

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arXiv 2021年

作者： Kung, Pou-Chun Wang, Chieh-Chih Lin, Wen-Chieh Graduate Degree Program of Robotics National Chiao Tung University Hsinchu Taiwan Department of Electrical and Computer Engineering National Chiao Tung University The Mechanical and Mechatronics Systems Research Laboratories Industrial Technology Research Institute Hsinchu Taiwan Department of Computer Science National Chiao Tung University Hsinchu Taiwan

Existing radar sensors can be classified into automotive and scanning radars. While most radar odometry (RO) methods are only designed for a specific type of radar, our RO method adapts to both scanning and automotive radars. Our RO is simple yet effective, where the pipeline consists of thresholding, probabilistic submap building, and an NDT-based radar scan matching. The proposed RO has been tested on two public radar datasets: the Oxford Radar RobotCar dataset and the nuScenes dataset, which provide scanning and automotive radar data respectively. The results show that our approach surpasses state-of-the-art RO using either automotive or scanning radar by reducing translational error by 51% and 30%, respectively, and rotational error by 17% and 29%, respectively. Besides, we show that our RO achieves centimeter-level accuracy as lidar odometry, and automotive and scanning RO have similar accuracy. Copyright © 2021, The Authors. All rights reserved.

关键词： Optical radar

Photonic Terahertz Phased Array

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arXiv 2024年

作者： Niu, Li Feng, Xi Zhang, Xueqian Lu, Yongchang Wang, Qingwei Xu, Quan Chen, Xieyu Ma, Jiajun Qiu, Haidi Sha, Wei E.I. Zhang, Shuang Alù, Andrea Zhang, Weili Han, Jiaguang Center for Terahertz Waves College of Precision Instrument and Optoelectronics Engineering The Key Laboratory of Optoelectronics Information and Technology Tianjin University Tianjin300072 China Key Laboratory of Micro-nano Electronic Devices and Smart Systems of Zhejiang Province College of Information Science & Electronic Engineering Zhejiang University Hangzhou310027 China Department of Electrical & Electronic Engineering University of Hong Kong 999077 Hong Kong Photonics Initiative Advanced Science Research Center City University of New York New York10031 United States Physics Program Graduate Center City University of New York New York10016 United States School of Electrical and Computer Engineering Oklahoma State University StillwaterOK74078 United States Guangxi Key Laboratory of Optoelectronic Information Processing School of Optoelectronic Engineering Guilin University of Electronic Technology Guilin541004 China

Phased arrays are crucial in various technologies, such as radar and wireless communications, due to their ability to precisely control and steer electromagnetic waves. This precise control improves signal processing and enhances imaging performance. However, extending phased arrays to the terahertz (THz) frequency range has proven challenging, especially for high-frequency operation, broadband performance, two-dimensional (2D) phase control with large antenna arrays, and strong phase modulation. Here, we introduce a photonic platform to realize a THz phased array that bypasses the above challenges. Our method employs 2D phase coding with 2-bit across a broad THz frequency range from 0.8 to 1.4 THz. The core of our design is a pixelated nonlinear Pancharatnam-Berry metasurface driven by a spatially modulated femtosecond laser, allowing precise phase control of THz signals. We showcase the effectiveness of our method through four proof-of-concept applications: single beamforming, dual beamforming, imaging and vortex beam generation. The realized photonic platform provides a promising pathway for developing broadband phased arrays in the THz regime. Copyright © 2024, The Authors. All rights reserved.

关键词： Terahertz waves

Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model

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arXiv 2024年

作者： Zhou, Peng Wang, Jianmin Li, Chunyan Wang, Zixu Liu, Yiping Sun, Siqi Lin, Jianxin Wei, Leyi Cai, Xibao Lai, Houtim Liu, Wei Wang, Longyue Liu, Yuansheng Zeng, Xiangxiang College of Information Science and Engineering Hunan University Changsha China The Interdisciplinary Graduate Program in Integrative Biotechnology Yonsei University Incheon21983 Korea Republic of School of Informatics Yunnan Normal University Kunming650500 China Department of Computer Science University of Tsukuba Tsukuba3058577 Japan Research Institute of Intelligent Complex Systems Fudan University Shanghai200433 China Shanghai AI Laboratory Shanghai200232 China Centre for Artificial Intelligence driven Drug Discovery Faculty of Applied Science Macao Polytechnic University China School of Informatics Xiamen University Xiamen China Tencent AI Lab China

While various models and computational tools have been proposed for structure and property analysis of molecules, generating molecules that conform to all desired structures and properties remains a challenge. Here, we introduce a multi-constraint molecular generation large language model, TSMMG, which, akin to a student, incorporates knowledge from various small models and tools, namely, the 'teachers'. To train TSMMG, we construct a large set of text-molecule pairs by extracting molecular knowledge from these 'teachers', enabling it to generate novel molecules that conform to the descriptions through various text prompts. We experimentally show that TSMMG remarkably performs in generating molecules meeting complex, natural language-described property requirements across two-, three-, and four-constraint tasks, with an average molecular validity of over 99% and success ratio of 82.58%, 68.03%, and 67.48%, respectively. The model also exhibits adaptability through zero-shot testing, creating molecules that satisfy combinations of properties that have not been encountered. It can comprehend text inputs with various language styles, extending beyond the confines of outlined prompts, as confirmed through empirical validation. Additionally, the knowledge distillation feature of TSMMG contributes to the continuous enhancement of small models, while the innovative approach to dataset construction effectively addresses the issues of data scarcity and quality, which positions TSMMG as a promising tool in the domains of drug discovery and materials science. Copyright © 2024, The Authors. All rights reserved.

关键词： Students