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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

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A call to action to address escalating global threats to academic research

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The Innovation 2025年第4期6卷 17-19页

作者： Gaelle Piret Fun Man Fung Josie Fullerton Giuseppe Fico Dmitriy Ponkratov Wenxin Chen Daniela Latorre Kirsty Y.Wan Nima Aghaeepour Jules Welgryn Adeel Razi Patricia Silveyra Ahmet Altun Renata Z.Jurkowska Alice C.Hughes Joy Wolfram INSERM U1205 UGA38400 Saint Martin d’HèresFrance School of Chemistry University College DublinD04 C1P1 BelfieldIreland UCD Geary Institute for Public Policy University College DublinD04 N9Y1 DublinIreland School of Cardiovascular&Metabolic Health University of GlasgowG128TA GlasgowUK European Alliance for Medical and Biological Engineering and Science 3001 LeuvenBelgium Life Supporting Technologies Universidad Politécnica de Madrid28040 MadridSpain Siemens Digital Industries Software B908BG SolihullUK Department of Philosophy of Science and Technology University of Science and Technology of ChinaHefei 230026China Institute of Microbiology ETH Zurich8093 ZurichSwitzerland Living Systems Institute&Department of Mathematics and Statistics University of ExeterEX44QD ExeterUK Department of Anesthesiology Painand Perioperative MedicineDepartment of PediatricsDepartment of Biomedical Data ScienceStanford University School of MedicineStanfordCA 94305USA UniversitéParis Nanterre 92000 NanterreFrance Turner Institute for Brain and Mental Health School of Psychological Sciencesand Monash Biomedical ImagingMonash UniversityClaytonVIC 3800Australia Wellcome Centre for Human Neuroimaging University College LondonWC1N 3AR LondonUK CIFAR Azrieli Global Scholars Program TorontoON M5G 1M1Canada Department of Environmental and Occupational Health Indiana University School of Public Health BloomingtonBloomingtonIN 47408USA Department of Pharmacology Sivas Cumhuriyet UniversitySivas 58140Turkey Division of Biomedicine School of BiosciencesCardiff UniversityCF103AX CardiffUK School of Biological Sciences University of Hong KongHong Kong SAR 999077China Australian Institute for Bioengineering and Nanotechnology The University of QueenslandBrisbaneQLD 4072Australia School of Chemical Engineering The University of QueenslandBrisbaneQLD 4072Australia

This article is a call to action to address escalating threats to scientific progress that affect academic researchers across the *** threats include public mistrust of science,challenges in translating academic research to end-user applications,a disconnect between academics and policymakers,emerging barriers to international collaboration,and a reliance on conventional metrics to evaluate academic *** article presents various calls to action informed by exemplary approaches across the globe that serve as frameworks to drive beneficial transformation for researchers,academic institutions,and society.

关键词： academic research calls action global threats public mistrust sciencechallenges translating academic research disconnect academics policymakers call action translation research

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Sentence Pair Similarity Modeling Based on Weighted Interaction of Multi-semantic Embedding Matrix

Sentence Pair Similarity Modeling Based on Weighted Interact...

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International Conference on Tools for Artificial Intelligence (ICTAI)

作者： Junyu Chen Xiaohong Zhu Jun Sang Lu Gong College of Computer Science Chongqing University Chongqing China School of Big Data & Software Engineering Chongqing University Chongqing China

ISBN: (数字)9781728192284

ISBN: (纸本)9781728185361

In this paper, we focus on measuring the similarity of sentence pair. Noting that a single sentence vector may lose fine-grained semantic information which is important for sentence matching, we propose an embedding matrix to calculate a multi-granularity similarity matrix and find the true semantic alignment of two sentences. We also propose a semantic importance calculation and semantic decomposition that are simple but effective. The proposed model does not require any sparse features or external resources such as WordNet. Compared with other state-of-the-art models, we successfully train in a short time and achieve competitive results on similarity measurement and paraphrase identification tasks. Experiments and visual analysis show the good performance and interpretability of the model.

关键词： Weight measurement Training Visualization Analytical models Semantics Matrix decomposition Sparse matrices

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Group-wise Inhibition based Feature Regularization for Robust Classification

Group-wise Inhibition based Feature Regularization for Robus...

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International Conference on Computer Vision (ICCV)

作者： Haozhe Liu Haoqian Wu Weicheng Xie Feng Liu Linlin Shen Computer Vision Institute College of Computer Science and Software Engineering SZU Branch Shenzhen Institute of Artificial Intelligence and Robotics for Society National Engineering Laboratory for Big Data System Computing Technology Guangdong Key Laboratory of Intelligent Information Processing Shenzhen University Shenzhen China

The convolutional neural network (CNN) is vulnerable to degraded images with even very small variations (e.g. corrupted and adversarial samples). One of the possible reasons is that CNN pays more attention to the most discriminative regions, but ignores the auxiliary features when learning, leading to the lack of feature diversity for final judgment. In our method, we propose to dynamically suppress significant activation values of CNN by group-wise inhibition, but not fixedly or randomly handle them when training. The feature maps with different activation distribution are then processed separately to take the feature independence into account. CNN is finally guided to learn richer discriminative features hierarchically for robust classification according to the proposed regularization. Our method is comprehensively evaluated under multiple settings, including classification against corruptions, adversarial attacks and low data regime. Extensive experimental results show that the proposed method can achieve significant improvements in terms of both robustness and generalization performances, when compared with the state-of-the-art methods. Code is available at https://***/LinusWu/TENET_Training.

关键词： Training Computer vision Codes Heuristic algorithms Robustness Classification algorithms Convolutional neural networks

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An Encoding Mechanism for Seq2Seq based Multi-Turn Sentimental Dialogue Generation Model

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Procedia Computer science 2020年 174卷 412-418页

作者： Zhiqiang Ma Baoxiang Du Ji Shen Rui Yang Jianxiong Wan College of Data Science and Application Inner Mongolia University of Technology Hohhot 010080 China Inner Mongolia Autonomous Region Engineering & Technology Research Centre of Big Data Based Software Service Hohhot 010080 China

For the multi-turn dialogue generation task, Seq2Seq model lacks representation of sentimental information and dialogue context in the encoder, resulting in generating sentimentally poor and contextually independent responses. To address these problems, in this paper, we propose an encoding mechanism for Seq2Seq based multi-turn sentimental dialogue generation model. To make the Seq2Seq model contain sentiment, we build sentimental word vectors and sentimental sentence vectors to strengthen the sentimental information representation. To make the generated responses more context sensitive, we build semantic vector and contextual vector. Experiments show that Seq2Seq based multi-turn sentimental dialogue generation model with our proposed methods can generate more sentimental, contextually relevant and high-quality responses.

关键词： sentimental dialogue generation multi-turn encoding mechanism semantic vector contextual vector

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Text Cover Steganography Using Font Color of the Invisible Characters and Optimized Primary Color-intensities 19

Text Cover Steganography Using Font Color of the Invisible C...

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19th IEEE International Conference on Communication Technology, ICCT 2019

作者： Rabevohitra, Feno Heriniaina Li, Yantao Chongqing University School of Big Data and Software Engineering Chongqing China Chongqing University College of Computer Science Chongqing China

ISBN: (纸本)9781728105352

Text cover steganography is concerned with using text support for hiding information. Despite its long and old history, the art of cover writing is still attracting the attention of researchers in the domain of information hiding. Unfortunately, only a few related works exist in terms of text-covered writing. We present a visual attack on the previous related work. Then, we use invisible characters to hide secret data within the text support. We further use a combination and variation of the three primary colors intensities to vehiculate the message when painting non-printing characters. The proposed algorithm makes use of the low-value color spaces to decrease the color variations of the embedded secret message. It also further strengthens the hiddenness of the non-printing characters even when replaced by visible characters. © 2019 IEEE.

关键词： Color

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Markov switching model for driver behavior prediction: Use cases on smartphones

arXiv

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arXiv 2021年

作者： Zaky, Ahmed B. Khamis, Mohamed A. Gomaa, Walid Benha University Cairo11240 Egypt Big Data Institute College of Computer Science and Software Engineering Shenzhen University Guangdong Shenzhen518060 China New Borg El-Arab City Alexandria21934 Egypt Faculty of Engineering Alexandria University Alexandria21544 Egypt

Several intelligent transportation systems focus on studying the various driver behaviors for numerous objectives. This includes the ability to analyze driver actions, sensitivity, distraction, and response time. As the data collection is one of the major concerns for learning and validating different driving situations, we present a driver behavior switching model validated by a low-cost data collection solution using smartphones. The proposed model is validated using a real dataset to predict the driver behavior in short duration periods. A literature survey on motion detection (specifically driving behavior detection using smartphones) is presented. Multiple Markov Switching Variable Auto-Regression (MSVAR) models are implemented to achieve a sophisticated fitting with the collected driver behavior data. This yields more accurate predictions not only for driver behavior but also for the entire driving situation. The performance of the presented models together with a suitable model selection criteria is also presented. The proposed driver behavior prediction framework can potentially be used in accident prediction and driver safety systems. © 2021, CC BY.

关键词： Smartphones

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Two-Stage Attention-Based Model for Code Search with Textual and Structural Features

Two-Stage Attention-Based Model for Code Search with Textual...

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IEEE International Conference on software Analysis, Evolution and Reengineering (SANER)

作者： Ling Xu Huanhuan Yang Chao Liu Jianhang Shuai Meng Yan Yan Lei Zhou Xu Key Laboratory of Dependable Service Computing in Cyber Physical Society (Chongqing University) Ministry of Education China School of Big Data and Software Engineering Chongqing University Chongqing China College of Computer Science and Technology Zhejiang University Hangzhou China

Searching and reusing existing code from a large scale codebase can largely improve developers' programming efficiency. To support code reuse, early code search models leverage information retrieval (IR) techniques to index a large-scale code corpus and return relevant code according to developers' search query. However, IR-based models fail to capture the semantics in code and query. To tackle this issue, developers applied deep learning (DL) techniques to code search models. However, these models either are too complex to determine an effective method efficiently or learning for semantic correlation between code and query *** bridge the semantic gap between code and query effectively and efficiently, we propose a code search model TabCS (Two-stage Attention-Based model for Code Search) in this study. TabCS extracts code and query information from the code textual features (i.e., method name, API sequence, and tokens), the code structural feature (i.e., abstract syntax tree), and the query feature (i.e., tokens). TabCS performs a two-stage attention net-work structure. The first stage leverages attention mechanisms to extract semantics from code and query considering their semantic gap. The second stage leverages a co-attention mechanism to capture their semantic correlation and learn better code/query representation. We evaluate the performance of TabCS on two existing large-scale datasets with 485k and 542k code snippets, respectively. Experimental results show that TabCS achieves an MRR of 0.57 on Hu et al.'s dataset, outperforming three state-of-the-art models CARLCS-CNN, DeepCS, and UNIF by 18%, 70%, 12%, respectively. Meanwhile, TabCS gains an MRR of 0.54 on Husain et al.'s, outperforming CARLCS-CNN, DeepCS, and UNIF by 32%, 76%, 29%, respectively.

关键词： Deep learning Correlation Semantics Syntactics Programming Feature extraction Information retrieval

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An artificially intelligent magnetic resonance spectroscopy quantification method: Comparison between QNet and LCModel on the cloud computing platform CloudBrain-MRS

arXiv

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arXiv 2025年

作者： Lin, Meijin Guo, Lin Chen, Dicheng Chen, Jianshu Tu, Zhangren Huang, Xu Wang, Jianhua Qi, Ji Long, Yuan Huang, Zhiguo Guo, Di Qu, Xiaobo Han, Haiwei College of Ocean & Earth Sciences Xiamen University Xiamen361102 China Fujian Provincial Key Laboratory of Plasma and Magnetic Resonance Xiamen University Xiamen361102 China National Integrated Circuit Industry Education Integration Innovation Platform Xiamen University Xiamen361100 China Department of Electronic Science Xiamen University Xiamen361102 China Department of Radiology the First Affiliated Hospital of Xiamen University School of Medicine Xiamen University Xiamen361100 China Software Technology Company Limited Suzhou215163 China School of Computer and Information Engineering Fujian Engineering Research Center for Medical Data Mining and Application Xiamen University of Technology Xiamen361024 China

Objctives: This work aimed to statistically compare the metabolite quantification of human brain magnetic resonance spectroscopy (MRS) between the deep learning method QNet and the classical method LCModel through an easy-to-use intelligent cloud computing platform CloudBrain-MRS. Materials and Methods: In this retrospective study, two 3 T MRI scanners Philips Ingenia and Achieva collected 61 and 46 in vivo 1H magnetic resonance (MR) spectra of healthy participants, respectively, from the brain region of pregenual anterior cingulate cortex from September to October 2021. The analyses of Bland-Altman, Pearson correlation and reasonability were performed to assess the degree of agreement, linear correlation and reasonability between the two quantification methods. Results: Fifteen healthy volunteers (12 females and 3 males, age range: 21-35 years, mean age ± standard deviation = 27.4 ± 3.9 years) were recruited. The analyses of Bland-Altman, Pearson correlation and reasonability showed high to good consistency and very strong to moderate correlation between the two methods for quantification of total N-acetylaspartate (tNAA), total choline (tCho), and inositol (Ins) (relative half interval of limits of agreement = 3.04%, 9.3%, and 18.5%, respectively;Pearson correlation coefficient r = 0.775, 0.927, and 0.469, respectively). In addition, quantification results of QNet are more likely to be closer to the previous reported average values than those of LCModel. Conclusion: There were high or good degrees of consistency between the quantification results of QNet and LCModel for tNAA, tCho, and Ins, and QNet generally has more reasonable quantification than LCModel. © 2025, CC BY.

关键词： Metabolites

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Deep Sentiment Learning Network for Temporal-aware Recommendation Based on User Reviews

Deep Sentiment Learning Network for Temporal-aware Recommend...

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IEEE International Conference on Big data Analysis (ICBDA)

作者： Xinxin Li Tianqi Shang Dezhong Peng Xiaoyu Shi School of Information and Software Engineering University of Electronic Science and Technology of China Chengdu China College of Computer Science Sichuan University Chengdu China Chongqing Key Laboratory of Big Data and Intelligent Computing Chongqing Institute of Green and Intelligent Technology Chinese Academy of Sciences Chongqing China

Recently, many websites encourage users to fill in reviews on items and services to improve the quality of personalized recommendation, because of the rich sentiment information hidden in user reviews. However, most existing recommendation methods based on reviews heavily emphasize extracting the rich sentiment information from reviews by using deep learning technologies as far as possible and always ignore the effects of temporal dynamical of user preferences. To address the above issues, we propose DSL- TR, a deep sentiment learning framework for the temporal-aware recommendation, using an intricate combination of bidirectional long short-term memory (BLSTM) and Convolution Neural Network (CNN). It consists of four layers: embedding layer, BLSTM layer, CNN layer and feature fusion layer. In the embedding layer, we explicitly combine the time information in the review embedding layer by regarding the review time as an independent factor. Then, we utilize the BLSTM and CNN networks to extract the long and short-terms of latent features of user and item in parallel. Finally, the factorization machine technique, as a rating predictor, is introduced on the last layer to estimate the rating based on the learned user and item latent features. We conduct extensive experiments on Amazon's four data sets. The results demonstrate that our proposed method outperforms several state-of-art methods consistently.

关键词： Deep learning Convolution Conferences Neural networks Big data Feature extraction data mining

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