检索结果-内蒙古大学图书馆

A practical guide to machine learning interatomic potentials – Status and future

学校读者我要写书评

暂无评论

arXiv 2025年

作者： Jacobs, Ryan Morgan, Dane Attarian, Siamak Meng, Jun Shen, Chen Wu, Zhenghao Xie, Clare Yijia Yang, Julia H. Artrith, Nongnuch Blaiszik, Ben Ceder, Gerbrand Choudhary, Kamal Csanyi, Gabor Cubuk, Ekin Dogus Deng, Bowen Drautz, Ralf Fu, Xiang Godwin, Jonathan Honavar, Vasant Isayev, Olexandr Johansson, Anders Kozinsky, Boris Martiniani, Stefano Ong, Shyue Ping Poltavsky, Igor Schmidt, K.J. Takamoto, So Thompson, Aidan Westermayr, Julia Wood, Brandon M. Department of Materials Science and Engineering University of Wisconsin-Madison MadisonWI55705 United States Harvard University Center for the Environment Harvard University CambridgeMA02138 United States John A. Paulson School of Engineering and Applied Sciences Harvard University CambridgeMA02138 United States Materials Chemistry and Catalysis Debye Institute for Nanomaterials Science Utrecht University Utrecht3584 CG Netherlands Globus University of Chicago ChicagoIL United States Data Science and Learning Division Argonne National Laboratory LemontIL United States Department of Materials Science and Engineering University of California BerkeleyCA94720 United States Materials Sciences Division Lawrence Berkeley National Laboratory CA94720 United States Material Measurement Laboratory National Institute of Standards and Technology GaithersburgMD20899 United States Department of Engineering University of Cambridge CambridgeCB2 1PZ United Kingdom Google DeepMind Mountain ViewCA United States Ruhr-Universität Bochum Bochum44780 Germany Meta United States Orbital Materials London United Kingdom Department of Computer Science and Engineering The Pennsylvania State University University ParkPA United States College of Information Sciences and Technology The Pennsylvania State University University ParkPA United States Artificial Intelligence Research Laboratory The Pennsylvania State University University ParkPA United States Center for Artificial Intelligence Foundations and Scientific Applications The Pennsylvania State University University ParkPA United States Department of Chemistry Mellon College of Science Carnegie Mellon University PittsburghPA15213 United States Computational Biology Department School of Computer Science Carnegie Mellon University PittsburghPA15213 United States Courant Institute of Mathematical Sciences New York University New YorkNY10003 United States Center for Soft Matter Research Department of P

The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not experts but wish to use these tools. The spirit of this review is to help such researchers by serving as a practical, accessible guide to the state-of-the-art in MLIPs. This review paper covers a broad range of topics related to MLIPs, including (i) central aspects of how and why MLIPs are enablers of many exciting advancements in molecular modeling, (ii) the main underpinnings of different types of MLIPs, including their basic structure and formalism, (iii) the potentially transformative impact of universal MLIPs for both organic and inorganic systems, including an overview of the most recent advances, capabilities, downsides, and potential applications of this nascent class of MLIPs, (iv) a practical guide for estimating and understanding the execution speed of MLIPs, including guidance for users based on hardware availability, type of MLIP used, and prospective simulation size and time, (v) a manual for what MLIP a user should choose for a given application by considering hardware resources, speed requirements, energy and force accuracy requirements, as well as guidance for choosing pre-trained potentials or fitting a new potential from scratch, (vi) discussion around MLIP infrastructure, including sources of training data, pre-trained potentials, and hardware resources for training, (vii) summary of some key limitations of present MLIPs and current approaches to mitigate such limitations, including methods of including long-range interactions, handling magnetic systems, and treatment of excited states, and finally (viii) we finish with some more speculative thoughts on what the future holds for the development and application of MLIPs over the next 3-10+ years. © 2025, CC BY.

关键词： Digital storage

A spatial correlation based partial coverage scheduling scheme in wireless sensor networks

学校读者我要写书评

暂无评论

Journal of Network Intelligence

Journal of Network Intelligence 2020年第2期5卷 34-43页

作者： Zhang, Jing Nian, Hongrui Ye, Xiucai Ji, Xiaorong He, Yao College of Information Science and Engineering Institute of Artificial Intelligence Fujian Provincial Key Laboratory of Big Data Mining and Applications Fujian University of Technology 33th Xueyuan Road University Town Minhou FuzhouFujian350118 China College of Information Science and Engineering Fujian University of Technology Fuzhou350118 China Department of Computer Science University of Tsukuba Tsukuba3058573 Japan

Wireless Sensor Networks are formed by a mass of various sensors, they are adopted in lots of applications. Because of the existence of spatial correlation in WSNs, the information from some geographic independence sensors are more significant than that from high correlation ones. Thus, it is unnecessary to transmit information from every sensor to the sink node. This paper focus on the coverage area for data monitoring in WSNs. To construct the virtual backbone network, we propose an efficient connected dominating set construction method based on clique, by taking advantage of the high spatial correlation characteristics of clique construction. Furthermore, by minimizing the number of sensors to activate, we propose a Spatial Correlation based partial Coverage Scheduling Scheme (SCCS) to prolong the network lifetime. The corresponding experiment indicate the efficiency and the feasibility of the proposed SCCS scheme. Moreover, this algorithm is able to guarantee better performance by comparing to the existing schemes. © 2020, Taiwan Ubiquitous Information. All rights reserved.

关键词： Scheduling

FAIR for AI: An interdisciplinary and international community building perspective

学校读者我要写书评

暂无评论

arXiv 2022年

作者： Huerta, E.A. Blaiszik, Ben Brinson, L. Catherine Bouchard, Kristofer E. Diaz, Daniel Doglioni, Caterina Duarte, Javier M. Emani, Murali Foster, Ian Fox, Geoffrey Harris, Philip Heinrich, Lukas Jha, Shantenu Katz, Daniel S. Kindratenko, Volodymyr Kirkpatrick, Christine R. Lassila-Perini, Kati Madduri, Ravi K. Neubauer, Mark S. Psomopoulos, Fotis E. Roy, Avik Rübel, Oliver Zhao, Zhizhen Zhu, Ruike Data Science and Learning Division Argonne National Laboratory LemontIL60439 United States Department of Computer Science University of Chicago ChicagoIL60637 United States Globus University of Chicago ChicagoIL60637 United States Department of Mechanical Engineering and Materials Science Duke University DurhamNC27708 United States Scientific Data Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Biological Systems & Engineering Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Helen Wills Neuroscience Institute University of California Berkeley BerkeleyCA94720 United States Department of Physics University of California La Jolla San DiegoCA92093 United States Lund University Department of Physics Box 118 Lund221 00 Sweden School of Physics & Astronomy The University of Manchester ManchesterM13 9PL United Kingdom Leadership Computing Facility Argonne National Laboratory LemontIL60439 United States Biocomplexity Institute Department of Computer Science University of Virginia CharlottesvilleVA22904 United States Department of Physics Massachusetts Institute of Technology CambridgeMA02139 United States Technical University Munich Arcisstraße 21 München80333 Germany Computational Science Initiative Brookhaven National Laboratory UptonNY11973 United States Electrical and Computer Engineering Rutgers The State University of New Jersey PiscatawayNJ08854 United States National Center for Supercomputing Applications University of Illinois Urbana-Champaign UrbanaIL61801 United States Department of Computer Science University of Illinois at Urbana-Champaign UrbanaIL61801 United States Department of Electrical & Computer Engineering University of Illinois at Urbana-Champaign UrbanaIL61801 United States School of Information Sciences University of Illinois at Urbana-Champaign UrbanaIL61801 United States San Diego Supercomputer Center University of California La Jolla San DiegoCA

A foundational set of findable, accessible, interoperable, and reusable (FAIR) principles were proposed in 2016 as prerequisites for proper data management and stewardship, with the goal of enabling the reusability of scholarly data. The principles were also meant to apply to other digital assets, at a high level, and over time, the FAIR guiding principles have been reinterpreted or extended to include the software, tools, algorithms, and workflows that produce data. FAIR principles are now being adapted in the context of AI models and datasets. Here, we present the perspectives, vision, and experiences of researchers from different countries, disciplines, and backgrounds who are leading the definition and adoption of FAIR principles in their communities of practice, and discuss outcomes that may result from pursuing and incentivizing FAIR AI research. The material for this report builds on the FAIR for AI Workshop held at Argonne National Laboratory on June 7, 2022. Copyright © 2022, The Authors. All rights reserved.

关键词： Information management

Improving internet of vehicles research: A systematic preprocessing framework for the VeReMi dataset

学校读者我要写书评

暂无评论

data in Brief 2025年 60卷

作者： Aparup Roy Debotosh Bhattacharjee Ondrej Krejcar Bachelor of Science (B.S.) in Data Science and Applications (Pursuing) Indian Institute of Technology Madras BS Degree Office 3rd Floor ICSR Building IIT Madras Chennai 600036 India Department of Computer Science & Engineering Jadavpur University 188 Raja S.C. Mallick Rd Kolkata 700032 West Bengal India Center for Basic and Applied Science Faculty of Informatics and Management University of Hradec Kralove Rokitanskeho 62 Hradec Kralove 50003 Czech Republic Research Center Skoda Auto University Na Karmeli 1457 293 01 Mlada Boleslav Czech Republic

The Vehicular Reference Misbehavior dataset (VeReMi) is a vital resource for advancing Intelligent Transportation Systems (ITS) and the Internet of Vehicles (IoV). However, its large size (∼7 GB) and inherent class imbalance pose significant challenges for machine learning model development. This paper presents a preprocessing framework to enhance VeReMi’s usability and relevance. Through 10 % down-sampling, the dataset was reduced to ∼724MB, making it computationally manageable. Biases were addressed by balancing benign and malicious samples through synthesis and identifying benign instances using predefined criteria. A refined feature set, including key attributes like rcvTime, pos_0, pos_1, and attack_type (renamed attacker_type ), was selected to improve machine learning compatibility. This preprocessing pipeline effectively maintains data integrity and preserves the representativeness of malicious patterns. The optimized dataset is well-suited for ITS and IoV applications, such as anomaly detection and network security, underscoring the crucial role of preprocessing in overcoming real-world constraints and enhancing model performance.

关键词： Vehicular reference misbehavior dataset (VeReMi) Intelligent transportation systems (ITS) Internet of vehicles (IoV) Intrusion detection systems (IDS) data preprocessing dataset optimization Anomaly detection Network security Machine learning (ML) Cybersecurity

GIscience in the Era of Artificial Intelligence: A Research Agenda Towards Autonomous GIS

学校读者我要写书评

暂无评论

arXiv 2025年

作者： Li, Zhenlong Ning, Huan Gao, Song Janowicz, Krzysztof Li, Wenwen Arundel, Samantha T. Yang, Chaowei Bhaduri, Budhendra Wang, Shaowen Zhu, A. Xing Gahegan, Mark Shekhar, Shashi Ye, Xinyue McKenzie, Grant Cervone, Guido Hodgson, Michael E. Geoinformation and Big Data Research Lab Department of Geography The Pennsylvania State University University ParkPA United States Department of Geography University of Wisconsin – Madison WI United States STKO Lab Department of Geography and Regional Research University of Vienna Vienna Austria Spatial Analysis Research Center School of Geographical Sciences and Urban Planning Arizona State University AZ United States Center of Excellence for Geospatial Information Science U.S. Geological Survey VA United States NSF Spatiotemporal Innovation Center Department of Geography & Geoinformation Science George Mason University VA United States TN United States CyberGIS Center for Advanced Digital and Spatial Studies Department of Geography and Geographic Information Science University of Illinois Urbana-Champaign IL United States School of Computer Science University of Auckland New Zealand Department of Computer Science & Engineering University of Minnesota MN United States Department of Landscape Architecture & Urban Planning Center for Geospatial Sciences Applications & Technology Texas A&M University TX United States Platial Analysis Lab Department of Geography McGill University Quebec Canada Institute for Computational and Data Sciences Department of Geography The Pennsylvania State University University ParkPA United States Department of Geography University of South Carolina SC United States

The advent of generative AI exemplified by large language models (LLMs) opens new ways to represent and compute geographic information and transcends the process of geographic knowledge production, driving geographic information systems (GIS) towards autonomous GIS. Leveraging LLMs as the decision core, autonomous GIS can independently generate and execute geoprocessing workflows to perform spatial analysis. In this vision paper, we further elaborate on the concept of autonomous GIS and present a conceptual framework that defines its five autonomous goals, five autonomous levels, five core functions, and three operational scales. We demonstrate how autonomous GIS could perform geospatial data retrieval, spatial analysis, and map making with four proof-of-concept GIS agents. We conclude by identifying critical challenges and future research directions, including fine-tuning and self-growing decision-cores, autonomous modeling, and examining the societal and practical implications of autonomous GIS. By establishing the groundwork for a paradigm shift in GIscience, this paper envisions a future where GIS moves beyond traditional workflows to autonomously reason, derive, innovate, and advance geospatial solutions to pressing global challenges. Meanwhile, as we design and deploy increasingly intelligent geospatial systems, we carry a responsibility to ensure they are developed in socially responsible ways, serve the public good, and support the continued value of human geographic insight in an AI-augmented future. © 2025, CC BY.

关键词： Image retrieval

DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials

学校读者我要写书评

暂无评论

arXiv 2025年

作者： Zeng, Jinzhe Zhang, Duo Peng, Anyang Zhang, Xiangyu He, Sensen Wang, Yan Liu, Xinzijian Bi, Hangrui Li, Yifan Cai, Chun Zhang, Chengqian Du, Yiming Zhu, Jia-Xin Mo, Pinghui Huang, Zhengtao Zeng, Qiyu Shi, Shaochen Qin, Xuejian Yu, Zhaoxi Luo, Chenxing Ding, Ye Liu, Yun-Pei Shi, Ruosong Wang, Zhenyu Bore, Sigbjørn Løland Chang, Junhan Deng, Zhe Ding, Zhaohan Han, Siyuan Jiang, Wanrun Ke, Guolin Liu, Zhaoqing Lu, Denghui Muraoka, Koki Oliaei, Hananeh Singh, Anurag Kumar Que, Haohui Xu, Weihong Xu, Zhangmancang Zhuang, Yong-Bin Dai, Jiayu Giese, Timothy J. Jia, Weile Xu, Ben York, Darrin M. Zhang, Linfeng Wang, Han School of Artificial Intelligence and Data Science Unversity of Science and Technology of China Hefei China AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing100871 China University of Chinese Academy of Sciences Beijing China Baidu Inc. Beijing China Department of Computer Science University of Toronto TorontoON Canada Department of Chemistry Princeton University PrincetonNJ08540 United States University of Chinese Academy of Sciences Beijing100871 China State Key Laboratory of Physical Chemistry of Solid Surfaces iChEM College of Chemistry and Chemical Engineering Xiamen University Xiamen361005 China College of Integrated Circuits Hunan University Changsha410082 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center for Smart Materials and Device Integration School of Material Science and Engineering Wuhan University of Technology Wuhan430070 China College of Science National University of Defense Technology Changsha410073 China Hunan Key Laboratory of Extreme Matter and Applications National University of Defense Technology Changsha410073 China ByteDance Research Beijing100098 China Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo315201 China College of Materials Science and Opto-Electronic Technology University of Chinese Academy of Sciences Beijing100049 China Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education College of Chemistry Beijing Normal University Beijing100875 China Department of Geosciences Princeton University PrincetonNJ08544 United States Department of Applied Physics and Applied Mathematics Columbia University New YorkNY10027 United States IKKEM Fujian Xiamen361005 China Graduate

In recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for molecular dynamics (MD) simulations and related applications. These packages, typically built on specific machine learning frameworks such as TensorFlow, PyTorch, or JAX, face integration challenges when advanced applications demand communication across different frameworks. The previous TensorFlow-based implementation of DeePMD-kit exemplified these limitations. In this work, we introduce DeePMD-kit version 3, a significant update featuring a multi-backend framework that supports TensorFlow, PyTorch, JAX, and PaddlePaddle backends, and demonstrate the versatility of this architecture through the integration of other MLPs packages and of Differentiable Molecular Force Field. This architecture allows seamless backend switching with minimal modifications, enabling users and developers to integrate DeePMD-kit with other packages using different machine learning frameworks. This innovation facilitates the development of more complex and interoperable workflows, paving the way for broader applications of MLPs in scientific research. Copyright © 2025, The Authors. All rights reserved.

关键词： Molecular dynamics

Chemical identification and indexing in full-text articles: an overview of the NLM-Chem track at BioCreative VII

学校读者我要写书评

暂无评论

database 2023年第2023期2023卷 baad005-baad005页

作者： Leaman, Robert Islamaj, Rezarta Adams, Virginia Alliheedi, Mohammed A. Almeida, João Rafael Antunes, Rui Bevan, Robert Chang, Yung-Chun Erdengasileng, Arslan Hodgskiss, Matthew Ida, Ryuki Kim, Hyunjae Li, Keqiao Mercer, Robert E. Mertová, Lukrécia Mobasher, Ghadeer Shin, Hoo-Chang Sung, Mujeen Tsujimura, Tomoki Yeh, Wen-Chao Lu, Zhiyong National Center for Biotechnology Information (NCBI) National Library of Medicine National Institutes of Health 8600 Rockville Pike Bethesda 20894 MD United States Nvidia 2788 San Tomas Expressway Santa Clara 95051 CA United States Department of Computer Science Al Baha University 4781 King Fahd Rd Al Aqiq 65779 Saudi Arabia Department of Electronics Telecommunications and Informatics (DETI) Institute of Electronics and Informatics Engineering of Aveiro (IEETA) University of Aveiro Campus Universitário de Santiago Aveiro 3810-193 Portugal Department of Information and Communications Technologies University of A Coruña Camiño Do Lagar de Castro A Coruña 15008 Spain Informatics Department Medicines Discovery Catapult Alderley Park Block 35 Mereside Macclesfield SK10 4ZF United Kingdom Graduate Institute of Data Science Taipei Medical University No. 172-1 Section 2 Keelung Rd Da’an District Taipei City 106 Taiwan Department of Statistics Florida State University 117 N. Woodward Ave Tallahassee 32306 FL United States Computational Intelligence Laboratory Toyota Technological Institute 2-12-1 Hisakata Tempaku-ku Nagoya Aichi 468-8511 Japan Department of Computer Science and Engineering Korea University 145 Anam-ro Seongbuk-gu Seoul 02841 South Korea Department of Computer Science The University of Western Ontario Middlesex College Room 355 London N6A 5B7 ON Canada Scientific Databases and Visualization Group Heidelberg Institute for Theoretical Studies (HITS GGmbH) Schloss-Wolfsbrunnenweg 35 Heidelberg 69118 Germany Institute of Computer Science Heidelberg University Im Neuenheimer Feld 205 Heidelberg 69120 Germany Institute of Information Systems and Applications National Tsing Hua University No. 101 Section 2 Kuang-Fu Road Hsinchu 30013 Taiwan

The BioCreative National Library of Medicine (NLM)-Chem track calls for a community effort to fine-tune automated recognition of chemical names in the biomedical literature. Chemicals are one of the most searched biomedical entities in PubMed, and - as highlighted during the coronavirus disease 2019 pandemic - their identification may significantly advance research in multiple biomedical subfields. While previous community challenges focused on identifying chemical names mentioned in titles and abstracts, the full text contains valuable additional detail. We, therefore, organized the BioCreative NLM-Chem track as a community effort to address automated chemical entity recognition in full-text articles. The track consisted of two tasks: (i) chemical identification and (ii) chemical indexing. The chemical identification task required predicting all chemicals mentioned in recently published full-text articles, both span [i.e. named entity recognition (NER)] and normalization (i.e. entity linking), using Medical Subject Headings (MeSH). The chemical indexing task required identifying which chemicals reflect topics for each article and should therefore appear in the listing of MeSH terms for the document in the MEDLINE article indexing. This manuscript summarizes the BioCreative NLM-Chem track and post-challenge experiments. We received a total of 85 submissions from 17 teams worldwide. The highest performance achieved for the chemical identification task was 0.8672 F-score (0.8759 precision and 0.8587 recall) for strict NER performance and 0.8136 F-score (0.8621 precision and 0.7702 recall) for strict normalization performance. The highest performance achieved for the chemical indexing task was 0.6073 F-score (0.7417 precision and 0.5141 recall). This community challenge demonstrated that (i) the current substantial achievements in deep learning technologies can be utilized to improve automated prediction accuracy further and (ii) the chemical indexing task is substanti

关键词：

A simple image encryption algorithm based on logistic map 5th

学校读者我要写书评

暂无评论

A simple image encryption algorithm based on logistic map

5th Euro-China Conference on Intelligent data Analysis and applications, ECC 2018

作者： Wu, Tsu-Yang Wang, King-Hang Chen, Chien-Ming Wu, Jimmy Ming-Tai Pan, Jeng-Shyang Fujian Provincial Key Lab of Big Data Mining and Applications Fujian University of Technology Fuzhou350118 China National Demonstration Center for Experimental Electronic Information and Electrical Technology Education Fujian University of Technology Fuzhou350118 China Department of Computer Science and Engineering Hong Kong University of Science and Technology Clear Water Bay Hong Kong Shenzhen518055 China College of Computer Science and Engineering Shandong University of Science and Technology Qingdao266590 China

ISBN: (纸本)9783030037659

Based on the better properties of chaotic maps, the studies of chaotic-based image encryption have received much attentions by researchers in recent years. In this paper, an image encryption algorithm based on logistic map with substitution approach is proposed. Meanwhile, we make the line chart, histogram, and pixel loss analysis to show the performance of our algorithm. © Springer Nature Switzerland AG 2019.

关键词： Cryptography

Security analysis of a public key authenticated encryption with keyword search scheme 14th

学校读者我要写书评

暂无评论

Security analysis of a public key authenticated encryption w...

14th International Conference on Intelligent Information Hiding and Multimedia Signal Processing, IIH-MSP 2018

作者： Wu, Tsu-Yang Chen, Chien-Ming Wang, King-Hang Wu, Jimmy Ming-Tai Pan, Jeng-Shyang Fujian Provincial Key Lab of Big Data Mining and Applications Fujian University of Technology Fuzhou350118 China National Demonstration Center for Experimental Electronic Information and Electrical Technology Education Fujian University of Technology Fuzhou350118 China Shenzhen518055 China Department of Computer Science and Engineering Hong Kong University of Science and Technology Clear Water Bay Hong Kong College of Computer Science and Engineering Shandong University of Science and Technology Qingdao266590 China

In order to solve the security problem that off-line keyword guessing attacks existed in PEKS or dPEKS scheme, Huang and Li introduced a new security model called PAEKS. In this paper, we show that their scheme didn’... 详细信息

ISBN: (纸本)9783030037444

关键词： Search engines