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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

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An iterative framework for self-supervised deep speaker representation learning

arXiv

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arXiv 2020年

作者： Cai, Danwei Wang, Weiqing Li, Ming Department of Electrical and Computer Engineering Duke University Durham United States Data Science Research Center Duke Kunshan University Kunshan China

In this paper, we propose an iterative framework for self-supervised speaker representation learning based on a deep neural network (DNN). The framework starts with training a self-supervision speaker embedding network by maximizing agreement between different segments within an utterance via a contrastive loss. Taking advantage of DNN’s ability to learn from data with label noise, we propose to cluster the speaker embedding obtained from the previous speaker network and use the subsequent class assignments as pseudo labels to train a new DNN. Moreover, we iteratively train the speaker network with pseudo labels generated from the previous step to bootstrap the discriminative power of a DNN. Speaker verification experiments are conducted on the VoxCeleb dataset. The results show that our proposed iterative self-supervised learning framework outperformed previous works using self-supervision. The speaker network after 5 iterations obtains a 61% performance gain over the speaker embedding model trained with contrastive loss. © 2020, CC-BY-NC-SA.

关键词： Embeddings

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IoT-enabled social relationships meet artificial social intelligence

arXiv

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arXiv 2021年

作者： Dhelim, Sahraoui Ning, Huansheng Farha, Fadi Chen, Liming Atzori, Luigi Daneshmand, Mahmoud The School of Computer and Communication Engineering University of Science and Technology Beijing Beijing100083 China Beijing Engineering Research Center for Cyberspace Data Analysis and Applications Beijing China The School of Computing Ulster University NewtownabbeyBT37 0QB United Kingdom The Department of Electrical and Electronic Engineering University of Cagliari piazza d'Armi Cagliari09123 Italy The Department of Business Intelligence and Analytics The Department of Computer Science Stevens Institute of Technology Hoboken United States

With the recent advances of the Internet of Things, and the increasing accessibility to ubiquitous computing resources and mobile devices, the prevalence of rich media contents, and the ensuing social, economic, and cultural changes, computing technology and applications have evolved quickly over the past decade. They now go beyond personal computing, facilitating collaboration and social interactions in general, causing a quick proliferation of social relationships among IoT entities. The increasing number of these relationships and their heterogeneous social features have led to computing and communication bottlenecks that prevent the IoT network from taking advantage of these relationships to improve the offered services and customize the delivered content, known as social relationships explosion. On the other hand, the quick advances in artificial intelligence applications in social computing have led to the emerging of a promising research field known as Artificial Social Intelligence (ASI) that has the potential to tackle the social relationships explosion problem. This paper discusses the role of IoT in social relationships management, the problem of social relationships explosion in IoT, and reviews the proposed solutions using ASI, including social-oriented machine-learning and deep-learning techniques. Copyright © 2021, The Authors. All rights reserved.

关键词： Internet of things

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A deep learning-based model reduction (DeePMR) method for simplifying chemical kinetics

arXiv

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arXiv 2022年

作者： Wang, Zhiwei Zhang, Yaoyu Zhao, Enhan Ju, Yiguang Weinan, E. Xu, Zhi-Qin John Zhang, Tianhan Institute of Natural Sciences School of Mathematical Sciences Shanghai Jiao Tong University Shanghai200240 China MOE-LSC and Qing Yuan Research Institute Shanghai Jiao Tong University Shanghai200240 China Shanghai Center for Brain Science and Brain-Inspired Technology Shanghai200240 China Department of Mechanical and Aerospace Engineering Princeton University NJ08540 United States School of Mathematical Sciences Peking University Beijing100871 China AI for Science Institute Beijing100080 China School of Electronics Engineering and Computer Science Peking University Beijing100871 China

A deep learning-based model reduction (DeePMR) method for simplifying chemical kinetics is proposed and validated using high-temperature auto-ignitions, perfectly stirred reactors (PSR), and one-dimensional freely propagating flames of n-heptane/air mixtures. The mechanism reduction is modeled as an optimization problem on Boolean space, where a Boolean vector, each entry corresponding to a species, represents a reduced mechanism. The optimization goal is to minimize the reduced mechanism size given the error tolerance of a group of preselected benchmark quantities. The key idea of the DeePMR is to employ a deep neural network (DNN) to formulate the objective function in the optimization problem. In order to explore high dimensional Boolean space efficiently, an iterative DNN-assisted data sampling and DNN training procedure are implemented. The results show that DNN-assistance improves sampling efficiency significantly, selecting only 105 samples out of 1034 possible samples for DNN to achieve sufficient accuracy. The results demonstrate the capability of the DNN to recognize key species and reasonably predict reduced mechanism performance. The well-trained DNN guarantees the optimal reduced mechanism by solving an inverse optimization problem. By comparing ignition delay times, laminar flame speeds, temperatures in PSRs, the resulting skeletal mechanism has fewer species (45 species) but the same level of accuracy as the skeletal mechanism (56 species) obtained by the Path Flux Analysis (PFA) method. In addition, the skeletal mechanism can be further reduced to 28 species if only considering atmospheric, near-stoichiometric conditions (equivalence ratio between 0.6 and 1.2). The DeePMR provides an innovative way to perform model reduction and demonstrates the great potential of data-driven methods in the combustion area. © 2022, CC BY-NC-SA.

关键词： Deep neural networks

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A Correlation Visual Analytics System for air Quality

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Chinese Journal of Electronics 2018年第5期27卷 920-926页

作者： DU Yi Abish Malik ZHOU Lianke ZHOU Yuanchun Department of Big Data Technology and Application Development Computer Network Information CenterChinese Academy of Sciences Davista Technologies College of Computer Science and Technology at Harbin Engineering University

A visual analytics system is proposed to reveal the lead/lag correlation when air pollution is detected. In this system, an Overview + Detail approach is utilized for analyzing the correlation of air quality under both the spatial and temporal dimensions and different spatial-temporal scales. An annular container is proposed to preserve the context spatial information while the zoom level of the map changes. Based on the annular container, several analysis techniques such as STL decomposition view and correlation algorithm are integrated.

关键词： Spatial-temporal visualization Time series visualization Correlation analysis air pollution

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The DKU-DukeECE systems for VoxCeleb speaker recognition challenge 2020

arXiv

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arXiv 2020年

作者： Wang, Weiqing Cai, Danwei Qin, Xiaoyi Li, Ming Department of Electrical and Computer Engineering Duke University Durham United States Data Science Research Center Duke Kunshan University Kunshan China

In this paper, we present the system submission for the VoxCeleb Speaker Recognition Challenge 2020 (VoxSRC-20) by the DKU-DukeECE team. For track 1, we explore various kinds of state-of-the-art front-end extractors with different pooling layers and objective loss functions. For track 3, we employ an iterative framework for self-supervised speaker representation learning based on a deep neural network (DNN). For track 4, we investigate the whole system pipeline for speaker diarization, including voice activity detection (VAD), uniform segmentation, speaker embedding extraction, and clustering. Copyright © 2020, The Authors. All rights reserved.

关键词： Speech recognition

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Harmonized-Multinational qEEG norms (HarMNqEEG)

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NEUROIMAGE 2022年 256卷 119190-119190页

作者： Li, Min Wang, Ying Lopez-Naranjo, Carlos Hu, Shiang Reyes, Ronaldo Cesar Garcia Paz-Linares, Deirel Areces-Gonzalez, Ariosky Hamid, aini Ismafairus Abd Evans, Alan C. Savostyanov, Alexander N. Calzada-Reyes, Ana Villringer, Arno Tobon-Quintero, Carlos A. Garcia-Agustin, Daysi Yao, Dezhong Dong, Li Aubert-Vazquez, Eduardo Reza, Faruque Razzaq, Fuleah Abdul Omar, Hazim Abdullah, Jafri Malin Galler, Janina R. Ochoa-Gomez, John F. Prichep, Leslie S. Galan-Garcia, Lidice Morales-Chacon, Lilia Valdes-Sosa, Mitchell J. Trondle, Marius Zulkifly, Mohd Faizal Mohd Rahman, Muhammad Riddha Bin Abdul Milakhina, Natalya S. Langer, Nicolas Rudych, Pavel Koenig, Thomas Virues-Alba, Trinidad A. Lei, Xu Bringas-Vega, Maria L. Bosch-Bayard, Jorge F. Valdes-Sosa, Pedro Antonio [a]The Clinical Hospital of Chengdu Brain Science Institute MOE Key Lab for Neuroinformation School of Life Science and Technology University of Electronic Science and Technology of China Chengdu China [b]Cuban Center for Neurocience La Habana Cuba [c]McGill Centre for Integrative Neuroscience Ludmer Centre for Neuroinformatics and Mental Health Montreal Neurological Institute Canada [d]Department of Neurosciences School of Medical Sciences Universiti Sains Malaysia Universiti Sains Malaysia Health Campus Kota Bharu Kelantan 16150 Malaysia [e]Brain and Behaviour Cluster School of Medical Sciences Universiti Sains Malaysia Health Campus Kota Bharu Kelantan 16150 Malaysia [f]Hospital Universiti Sains Malaysia Universiti Sains Malaysia Health Campus Kota Bharu Kelantan 16150 Malaysia [g]Humanitarian Institute Novosibirsk State University Novosibirsk 630090 Russia [h]Laboratory of Psychophysiology of Individual Differences Federal State Budgetary Scientific Institution Scientific Research Institute of Neurosciences and Medicine Novosibirsk 630117 Russia [i]Laboratory of Psychological Genetics at the Institute of Cytology and Genetics Siberian Branch of the Russian Academy of Sciences Novosibirsk 630090 Russia [j]University of Pinar del Río “Hermanos Saiz Montes de Oca” Pinar del Río Cuba [k]Department of Neurology Max Planck Institute for Human Cognitive and Brain Sciences Leipzig Germany [l]Department of Cognitive Neurology University Hospital Leipzig Leipzig Germany [m]Center for Stroke Research Charité-Universitätsmedizin Berlin Berlin Germany [n]Grupo Neuropsicología y Conducta - GRUNECO Faculty of Medicine Universidad de Antioquia Colombia [o]Research Department Institución Prestadora de Servicios de Salud IPS Universitaria Colombia [p]The Cuban center aging longevity and health Havana Cuba [q]Research Unit of NeuroInformation Chinese Academy of Medical Sciences Chengdu 2019RU035 China [r]School of Electrical Engineering Zhengzhou University Zhengzhou 4500

This paper extends frequency domain quantitative electroencephalography (qEEG) methods pursuing higher sensitivity to detect Brain Developmental Disorders. Prior qEEG work lacked integration of cross-spectral information omitting important functional connectivity descriptors. Lack of geographical diversity precluded accounting for site-specific variance, increasing qEEG nuisance variance. We ameliorate these weaknesses. (i) Create lifespan Riemannian multinational qEEG norms for cross-spectral tensors. These norms result from the HarMNqEEG project fostered by the Global Brain Consortium. We calculate the norms with data from 9 countries, 12 devices, and 14 studies, including 1564 subjects. Instead of raw data, only anonymized metadata and EEG cross spectral tensors were shared. After visual and automatic quality control, developmental equations for the mean and standard deviation of qEEG traditional and Riemannian DPs were calculated using additive mixed-effects models. We demonstrate qEEG "batch effects " and provide methods to calculate harmonized z-scores. (ii) We also show that harmonized Riemannian norms produce z-scores with increased diagnostic accuracy predicting brain dysfunction produced by malnutrition in the first year of life and detecting COVID induced brain dysfunction. (iii) We offer open code and data to calculate different individual z-scores from the HarMNqEEG dataset. These results contribute to developing bias-free, low-cost neuroimaging technologies applicable in various health settings.

关键词： Quantitative EEG EEG cross-spectrum Riemannian geometry Batch effects Z-score Harmonization Malnutrition Covid induced brain dysfunction Developmental Brain Chart

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Explainable ai unlocks temperature-driven oscillatory viscoelastic transitions in sesame protein isolate during integrated heating–cooling cycles

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Food Hydrocolloids 2025年 169卷

作者： Mustafa Tahsin Yilmaz Abdulaziz S. Alkabaa Furkan Turker Saricaoglu Ahmad H. Milyani Osman Gul Mahmut Ekrem Parlak Wael S. Hassanein Department of Industrial Engineering Faculty of Engineering King Abdulaziz University Jeddah Saudi Arabia Center of Research Excellence in Artificial Intelligence and Data Science (AIADS) King Abdulaziz University Jeddah Saudi Arabia Department of Food Engineering Faculty of Engineering and Natural Science Bursa Technical University Bursa Türkiye Department of Electrical and Computer Engineering Faculty of Engineering King Abdulaziz University Jeddah Saudi Arabia Center of Excellence in Intelligent Engineering Systems (CEIES) King Abdulaziz University Jeddah Saudi Arabia Department of Food Engineering Faculty of Engineering and Architecture Kastamonu University Kastamonu Türkiye

The temperature-dependent viscoelastic behavior of sesame protein isolate (SePI) gels was investigated across integrated heating–cooling cycles (25–95 °C) under oscillatory rheometry (10 % strain, 0.1 Hz). Experiments were performed across a range of treatment conditions, including pressure levels of 0, 50, and 100 MPa and ionic concentrations (IC) of 0–200 mM. Empirical results showed that storage modulus ( G ′) consistently exceeded loss modulus ( G ″), particularly during cooling, indicating elastic-dominant gelation. application of pressure and ionic concentration (IC) treatments enhanced viscoelastic recovery, yet condition-specific nonlinear trends in G ′ and G ″ responses—particularly across temperature cycles—and associated hysteresis effects remained difficult to isolate from aggregated empirical trends alone. To address these limitations, stacking ensemble mimicry models were developed and explainable ai (Xai) methods, including SHAP values, partial dependence plots (PDPs), and variance-based sensitivity indices (VBSIs), were employed. The XGBMeta-Stacker and LGBMMeta-Stacker models predicted G ′ and G ″ with high accuracy, achieving R 2 values above 0.94 for both training and testing sets. Despite variability and outliers in the temperature sweep dataset, both ensemble models showed strong predictive alignment with actual values, highlighting the robustness of the stacking strategy in complex rheological modeling. Xai analyses uncovered temperature-driven oscillatory viscoelastic transitions—repeated patterns unlikely to be captured when heating and cooling cycles are examined separately, particularly between 25 and 75°C—highlighting the necessity of integrated cycle analysis to reveal such behavior and enabling quantitative ranking of temperature, pressure, and IC influences across the domain. Temperature emerged as the dominant driver of G ′ and G ″ transitions, while pressure exerted stronger effects on viscous behavior under high-intensity conditions.

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Predicting Large-scale Protein-protein Interactions by Extracting Coevolutionary Patterns with MapReduce Paradigm

Predicting Large-scale Protein-protein Interactions by Extra...

引用

IEEE International Conference on Systems, Man and Cybernetics

作者： Lun Hu Bo-Wei Zhao Shicheng Yang Xin Luo MengChu Zhou Xinjiang Technical Institute of Physics and Chemistry Chinese Academy of Sciences Urumqi China School of Computer Science and Technology Wuhan University of Technology Wuhan China Chongqing Engineering Research Center of Big Data Application for Smart Cities and Chongqing Key Laboratory of Big Data and Intelligent Computing Chongqing Institute of Green and Intelligent Technology Chinese Academy of Sciences Chongqing China Hengrui (Chongqing) Artificial Intelligence Research Center Cloudwalk China New Jersey Institute of Technology Newark NJ USA

ISBN: (纸本)9781665442084

Protein-protein interactions are of great significance for us to understand the functional mechanisms of proteins. With the rapid development of high-throughput genomic technology, the amount of protein-protein interaction data has become so big that most of existing prediction algorithms are no longer applicable. To address this problem, we develop a distributed framework by reimplementing one of state-of-the-art algorithms, i.e., CoFex, by using MapReduce. In particular, we adopt a novel tree-based data structure to reduce the heavy memory consumption cased by the huge sequence information of proteins. After that, the procedure of CoFex is modified by following the paradigm of MapReduce such that the prediction task can be completed in a distributed manner, thus fulfilling the demanding requirements of large-scale protein-protein interaction prediction. A series of experiments have been conducted to evaluate the performance of the proposed distributed framework in terms of both efficiency and effectiveness. Experimental results demonstrate that the proposed framework can considerably improve the efficiency of CoFex by achieving more than two-orders-of-magnitude improvement in computational efficiency while retaining a comparable level of accuracy.

关键词： Proteins Memory management Genomics Predictive models Prediction algorithms data structures Computational efficiency

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Spatial fuzzy C-means clustering and deep belief network for change detection in synthetic aperture radar images 5

Spatial fuzzy C-means clustering and deep belief network for...

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IET International Radar Conference 2020, IET IRC 2020

作者： Qi, Wenwen Wu, Lin Guo, Zhengwei Huang, Dan College of Computer and Information Engineering Henan University Kaifeng475004 China Henan Key Laboratory of Big Data Analysis and Processing Henan University Kaifeng475004 China Henan Engineering Research Center of Intelligent Technology and Application Henan University Kaifeng475004 China College of Environment and Planning Henan University Kaifeng475004 China Department of Laboratory and Equipment Management Henan University Kaifeng475004 China

ISBN: (纸本)9781839535635

In this study, spatial fuzzy c-means (SFCM) clustering and deep belief network (DBN) method is presented for change detection in SAR images. There are three primary steps of this approach, they are given as follows: 1) Difference Image (DI) is firstly obtained by calculating the similarity of gray levels between multitemporal SAR images. 2) SFCM clustering is used to analyze DI, which combines the spatial information factor and the fuzzy cluster membership function, thus can effectively eliminate the interference of speckle noise. 3) DBN, a powerful data processing methodology that integrates deep learning techniques to extract underlying features and structures of complicated data, is trained to classify pixels to be changed or unchanged. The effectiveness and robustness of the proposed method are verified by experimental results with the Ottawa dataset. © 2020 Institution of engineering and Technology. All rights reserved.

关键词： Membership functions

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