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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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Random Sample Partition-Based Clustering Ensemble Algorithm for big data

Random Sample Partition-Based Clustering Ensemble Algorithm ...

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IEEE International Conference on big data

作者： Xueqin Du Yulin He Joshua Zhexue Huang College of Computer Science & Software Engineering Shenzhen University Shenzhen China National Engineering Laboratory for Big Data System Computing Technology Shenzhen University Shenzhen China

ISBN: (纸本)9781665445993

A novel random sample partition-based clustering ensemble (RSP-CE) algorithm is proposed in this paper to handle the big data clustering problems. There are three key components in RSP-CE algorithm, i.e., generating the base clustering results on RSP data blocks, harmonizing the based clustering results with maximum mean discrepancy (MMD) criterion, and refining the RSP clustering results. RSP data blocks have the consistent sample distributions with the whole big data and thus provide the possibility for using base clustering results on different data subsets to approximate the clustering result on whole big data. The experimental results in comparison with other 5 well-known clustering ensemble algorithms on 4 big data sets show that RSP-CE algorithm obtains the better normalized mutual information (NMI) values and Fowlkes-Mallows Index (FMI) values with the less training time consumptions and thus demonstrate that RSP-CE algorithm is a viable approach to deal with the big data clustering problems.

关键词： Training Conferences Refining Clustering algorithms big data Approximation algorithms Partitioning algorithms

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SSC- l0 : Sparse Subspace Clustering with the l0 Inequality Constraint 7th

SSC- l0 : Sparse Subspace Clustering with the l0 Inequality...

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7th Asian Conference on Pattern Recognition, ACPR 2023

作者： Wang, Yangbo Zhou, Jie Lin, Qingshui Lu, Jianglin Gao, Can National Engineering Laboratory for Big Data System Computing Technology Shenzhen University Shenzhen518060 China College of Computer Science and Software Engineering Shenzhen University Shenzhen518060 China SZU Branch Shenzhen Institute of Artificial Intelligence and Robotics for Society Shenzhen518060 China Basic Teaching Department Liaoning Technical University Huludao125105 China College of Engineering Northeastern University BostonMA02115 United States

ISBN: (纸本)9783031476648

Self-expression learning methods often obtain a coefficient matrix to measure the similarity between pairs of samples. However, directly using all points to represent a fixed sample in a class under the self-expression framework may not be ideal, as points from other classes participate in the representing process. To alleviate this issue, this study attempts to achieve representation learning between points only coming from the same class. In practice, it is easier for data points from the same class to represent each other than that from different classes. So, when reconstructing a point, if the number of non-zero elements in the coefficient vector is limited, a model is more likely to select data points from the class where the reconstructed point lies to complete the reconstruction work. Based on this idea, we propose Sparse Subspace Clustering with the l0 inequality constraint (SSC- l0 ). In SSC- l0, the l0 inequality constraint determines the maximum number of non-zero elements in the coefficient vector, which helps SSC- l0 to conduct representation learning among the points in the same class. After introducing the simplex constraint to ensure the translation invariance of the model, an optimization method concerning l0 inequality constraint is formed to solve the proposed SSC- l0, and its convergence is theoretically analyzed. Extensive experiments on well-known datasets demonstrate the superiority of SSC- l0 compared to several state-of-the-art methods. © The Author(s), under exclusive license to Springer Nature Switzerland AG 2023.

关键词： Learning systems

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Tree Regularization for Visual Explanations of Cancer Cell Classification

Tree Regularization for Visual Explanations of Cancer Cell C...

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IEEE International Conference on Bioinformatics and Biomedicine (BIBM)

作者： Muhammad Umair Raza Jie Chen Li Wang Adil Nawaz Victor C.M. Leung Jianqiang Li College of Computer Science and Software Engineering Shenzhen University China National Engineering Laboratory for Big Data System Computing Technology Shenzhen University China

ISBN: (数字)9798350386226

ISBN: (纸本)9798350386233

The challenge of interpretability remains a significant barrier to adopting deep neural networks in healthcare domains. Although tree regularization aims to align a deep neural network’s decisions with a single axis-aligned decision tree, however, relying on one tree for all inputs often leads to sub-optimal performance and interoperability. To address this limitation, we propose an enhanced tree regularization method that integrates a post-hoc visual explainable model such as Grad-CAM. This approach guides the deep model to be well-approximated by decision trees tailored to the salient regions identified by Grad-CAM in the input space. We rigorously validate the effectiveness of this framework on two cancer cell datasets: CNMC, which focuses on acute lymphoblastic leukemia cells, and ISBI2016, which comprises benign and malignant skin lesions. The results demonstrate that the proposed method delivers simpler and more interpretable explanations without compromising accuracy, thereby advancing the interpretability of deep learning models in critical healthcare applications.

关键词： Visualization Accuracy Decision making Artificial neural networks Predictive models Skin Decision trees Lesions Biological cells Cancer

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Robust UAV Policy Learning for Urban Infrastructure Surface Screening*

Robust UAV Policy Learning for Urban Infrastructure Surface ...

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International Conference on Advanced Robotics and Mechatronics (ICARM)

作者： Bingqing Du Uddin Md. Borhan Tianxing Chen Jianyong Chen Jianqiang Li Jie Chen College of Computer Science and Software Engineering Shenzhen University Shenzhen China National Engineering Laboratory for Big Data System Computing Technology Shenzhen University Shenzhen China

ISBN: (数字)9798350385724

ISBN: (纸本)9798350385731

Unmanned Aerial Vehicles (UAVs) have emerged as pivotal tools for infrastructure inspection, mitigating risks to human life and enhancing operational efficiency. Despite advancements, achieving autonomous surface coverage inspection in GPS-denied environments remains a significant challenge. This paper presents a novel approach to enhance UAV policy learning for surface screening of urban infrastructure in environments lacking GPS. Utilizing Deep Reinforcement Learning (DRL), the methodology enables UAVs to autonomously conduct surface coverage inspections more robustly and efficiently. A key innovation is the Optimal Speed Decision (OSD) model, which allows UAVs to adjust flight speed dynamically based on scene perception, enhancing efficiency and safety. Additionally, an Off-Policy Critic-Based Reward Shaping (OPCBRS) method is introduced to improve learning efficiency and performance by addressing the issue of sparse rewards using offline data. Simulation results confirm the effectiveness of these methods, with the OSD model demonstrating significant improvements in navigating complex scenarios and maintaining a balance between efficiency and robustness over traditional uniform speed policies. This research offers a robust framework for UAV-based infrastructure inspection in GPS-denied environments, advancing autonomous UAV applications.

关键词： Technological innovation Navigation Simulation Inspection Autonomous aerial vehicles Deep reinforcement learning Robustness Real-time systems Safety Robots

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VCformer: Variable Correlation Transformer with Inherent Lagged Correlation for Multivariate Time Series Forecasting

arXiv

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arXiv 2024年

作者： Yang, Yingnan Zhu, Qingling Chen, Jianyong College of Computer Science and Software Engineering Shenzhen University Shenzhen China National Engineering Laboratory for Big Data System Computing Technology Shenzhen University Shenzhen China

Multivariate time series (MTS) forecasting has been extensively applied across diverse domains, such as weather prediction and energy consumption. However, current studies still rely on the vanilla point-wise self-attention mechanism to capture cross-variable dependencies, which is inadequate in extracting the intricate cross-correlation implied between variables. To fill this gap, we propose Variable Correlation Transformer (VCformer), which utilizes Variable Correlation Attention (VCA) module to mine the correlations among variables. Specifically, based on the stochastic process theory, VCA calculates and integrates the cross-correlation scores corresponding to different lags between queries and keys, thereby enhancing its ability to uncover multivariate relationships. Additionally, inspired by Koopman dynamics theory, we also develop Koopman Temporal Detector (KTD) to better address the non-stationarity in time series. The two key components enable VCformer to extract both multivariate correlations and temporal dependencies. Our extensive experiments on eight real-world datasets demonstrate the effectiveness of VCformer, achieving top-tier performance compared to other state-of-the-art baseline models. Code is available at this repository: https://***/CSyyn/VCformer. Copyright © 2024, The Authors. All rights reserved.

关键词： Random processes

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Intelligent Blocking and Prevention of SARS-CoV-2 Based on Evolutionary Reinforcement Learning

Intelligent Blocking and Prevention of SARS-CoV-2 Based on E...

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Congress on Evolutionary Computation

作者： Chengwei He Huaping Hong Lijia Ma Qingling Zhu Yuan Bai College of Computer Science and Software Engineering Shenzhen University Shenzhen China National Engineering Laboratory for Big Data System Computing Technology Shenzhen University Shenzhen China

ISBN: (数字)9798350308365

ISBN: (纸本)9798350308372

In recent years, the global repercussions of SARS-CoV-2 and its variants have posed significant challenges to various areas, including the economic order, transportation, healthcare, and education, and the mitigation and prevention of SARS-CoV-2 and other infectious diseases have received much attention. This paper tries to develop a rational and effective intervention strategy in response to the dynamic evolution of the SARS-CoV-2 epidemic. To address this issue, we first use the SEIR model to analyze the population distribution under the SARS-CoV-2 epidemic, and then integrate a deep Q-neural network (DQN) to reflect an economic quantification model contextualized within the SARS-CoV-2 scenario. Next, we propose an evolutionary deep reinforcement learning to generate an optimal and adaptive intervention strategy, by optimizing the weight sequence of the DQN. The experimental results show the effectiveness of the proposed method in maximizing economic benefits, while ensuring the uninterrupted functionality of medical institutions. Importantly, the learned intervention strategy exhibits the applicability to other infectious diseases.

关键词： Economics Epidemics Infectious diseases Prevention and mitigation Heuristic algorithms Sociology Loss measurement

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Diversified Sequential Recommendation via Evolutionary Multi-Objective Transfer Optimization

Diversified Sequential Recommendation via Evolutionary Multi...

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Artificial Intelligence (CAI), IEEE Conference on

作者： Wei Zhou Xiaolong Luo Hongyue Bao Zexuan Zhu National Engineering Laboratory for Big Data System Computing Technology Shenzhen University China College of Computer Science and Software Engineering Shenzhen University China

ISBN: (数字)9798350354096

ISBN: (纸本)9798350354102

Sequential Recommendation (SR) intends to model user interests based on historical behavior sequences and suggest the next item. Most existing sequential models primarily focus on learning users’ preferences on the relevance objective of the target item. However, the investigation of personalized preferences on the diversity objective of SR results is usually ignored. Evolutionary algorithms have amply demonstrated effectiveness in solving multi-objective problems but encounter efficiency bottlenecks when applied to multi-objective recommendation tasks due to the limited scalability at the user level. To address the problem, this study proposes to facilitate diversified SR via a multi-objective transfer optimization algorithm, in which each optimization task corresponds to the recommendation for a target user. With the optimization knowledge of user preference transferred within and across tasks, the diversified SR of a set of users can synchronously proceed. The novelty of our proposed algorithm is fully utilizing the outstanding global search capability of evolutionary multi-objective optimization without hindering the efficiency of sequential models.

关键词： Scalability Evolutionary computation Task analysis Artificial intelligence Optimization

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Autonomous Emergency Landing on 3D Terrains: Approaches for Monocular Vision-based UAVs

Autonomous Emergency Landing on 3D Terrains: Approaches for ...

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International Conference on Advanced Robotics and Mechatronics (ICARM)

作者： Weiming Du Junmou Lin Binqing Du Uddin Md. Borhan Jianqiang Li Jie Chen College of Computer Science and Software Engineering Shenzhen University Shenzhen China National Engineering Laboratory for Big Data System Computing Technology Shenzhen University Shenzhen China

With the increasing use of unmanned aerial vehicles (UAVs) in a variety of applications, their safety has become a critical concern. UAVs face numerous emergencies during missions, in these situations, the UAVs need to autonomously find a suitable landing site, plan flight routes, and avoid obstacles in unstructured environments. However, due to the limitations of computing power and sensors, it is challenging to achieve this goal. This research aims to explore the monocular emergency autonomous landing algorithm. Specifically, this work focuses on extracting depth and vision information. A topology information extractor is designed to convert image to graph and assess the connectivity of terrain. Additionally, a depth information extractor is designed to calculate the slope and roughness of the ground. A 3D topology optimizer is designed to optimize the graph by depth information and evaluate the landing suitability by a heuristic strategy. To make the action decision, a hybrid decision network (DGN) based on 3D topology information is proposed. Finally, this work build a simulated scenario based on real scene to verify the efficiency of DGN. The results of the experiment show that DGN outperforms its counterparts in terms of action prediction accuracy and landing success rate.

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DarkSAM: Fooling Segment Anything Model to Segment Nothing 38

DarkSAM: Fooling Segment Anything Model to Segment Nothing

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38th Conference on Neural Information Processing systems, NeurIPS 2024

作者： Zhou, Ziqi Song, Yufei Li, Minghui Hu, Shengshan Wang, Xianlong Zhang, Leo Yu Yao, Dezhong Jin, Hai National Engineering Research Center for Big Data Technology and System China Services Computing Technology and System Lab China Cluster and Grid Computing Lab China Hubei Engineering Research Center on Big Data Security China Hubei Key Laboratory of Distributed System Security China School of Computer Science and Technology Huazhong University of Science and Technology China School of Cyber Science and Engineering Huazhong University of Science and Technology China School of Software Engineering Huazhong University of Science and Technology China School of Information and Communication Technology Griffith University Australia

Segment Anything Model (SAM) has recently gained much attention for its outstanding generalization to unseen data and tasks. Despite its promising prospect, the vulnerabilities of SAM, especially to universal adversarial perturbation (UAP) have not been thoroughly investigated yet. In this paper, we propose DarkSAM, the first prompt-free universal attack framework against SAM, including a semantic decoupling-based spatial attack and a texture distortion-based frequency attack. We first divide the output of SAM into foreground and background. Then, we design a shadow target strategy to obtain the semantic blueprint of the image as the attack target. DarkSAM is dedicated to fooling SAM by extracting and destroying crucial object features from images in both spatial and frequency domains. In the spatial domain, we disrupt the semantics of both the foreground and background in the image to confuse SAM. In the frequency domain, we further enhance the attack effectiveness by distorting the high-frequency components (i.e., texture information) of the image. Consequently, with a single UAP, DarkSAM renders SAM incapable of segmenting objects across diverse images with varying prompts. Experimental results on four datasets for SAM and its two variant models demonstrate the powerful attack capability and transferability of DarkSAM. Our codes are available at: https://***/CGCL-codes/DarkSAM. © 2024 Neural information processing systems foundation. All rights reserved.

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