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Improving Multi-task GNNs for Molecular Property Prediction via Missing Label Imputation

Machine Intelligence research 2025年第1期22卷 131-144页

作者： Fenyu Hu Dingshuo Chen Qiang Liu Shu Wu University of Chinese Academy of Sciences Beijing100190China Center for Research on Intelligent Perception and Computing State Key Laboratory of Multimodal Artificial Intelligence SystemsInstitute of AutomationChinese Academy of SciencesBeijing100190China

The prediction of molecular properties is a fundamental task in the field of drug ***,graph neural networks(GNNs)have been gaining prominence in this *** a molecule tends to have multiple correlated properties,there is a great need to develop the multi-task learning ability of ***,limited by expensive and time-consuming human annotations,collecting complete labels for each task is *** a result,most existing benchmarks involve many missing labels in training data,and the performance of GNNs is impaired due to the lack of sufficient supervision *** overcome this obstacle,we propose to improve multi-task molecular property prediction by missing label ***,a bipartite graph is first introduced to model the molecule-task co-occurrence ***,the imputation of missing labels is transformed into predicting missing edges on this bipartite *** predict the missing edges,a graph neural network is devised,which can learn the complex molecule-task co-occurrence *** that,we select reliable pseudo labels according to the uncertainty of the prediction *** with enough and reliable supervision information,our approach achieves state-of-the-art performance on a variety of real-world datasets.

关键词： Graph classification imbalance learning prediction bias mixture of experts multiview representations

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Location Privacy Preservation Crowdsensing With Federated Reinforcement Learning

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IEEE Transactions on Dependable and Secure computing 2025年第3期22卷 1877-1894页

作者： You, Zhichao Dong, Xuewen Liu, Ximeng Gao, Sheng Wang, Yongzhi Shen, Yulong Xidian University School of Computer Science and Technology The Engineering Research Center of Blockchain Technology Application and Evaluation Ministry of Education Xi'an710071 China Shaanxi Key Laboratory of Blockchain and Secure Computing Xi'an710071 China Fuzhou University College of Computer and Data Science Fuzhou350025 China Central University of Finance and Economics School of Information Beijing102206 China California State Polytechnic University Pomona Department of Computer Information Systems PomonaCA91768 United States Xidian University School of Computer Science and Technology Xi'an710071 China Shaanxi Key Laboratory of Network and System Security Xi'an710071 China

Crowdsensing has become a popular method of sensing data collection while facing the problem of protecting participants' location privacy. Existing location-privacy crowdsensing mechanisms focus on static tasks and participants without considering sensing tasks' time requirements and participants' mobility, which cannot achieve satisfactory collected data quality and task completion in crowdsensing with dynamic tasks and participants. Inspired by this, we proposed a location-preservation crowdsensing mechanism, FedSense, considering dynamic tasks and participants based on federated learning (FL) and reinforcement learning (RL). In FedSense, through RL's outstanding decision-making ability, participants select sensing tasks to perform by well-trained RL models without uploading location information to servers for task allocation. We propose an independent tasks selection environment that defines actions, states, and rewards of RL to enable FedSense to achieve satisfactory task completion and data quality while preserving location privacy. Besides, FedSense applies an asynchronous FL aggregation algorithm that reduces participants' network stabilization and device computing ability requirements. Analysis proves that participants' location information does not leave the local device during the model training and task selection process, effectively avoiding privacy leakage. Simulation shows that compared with existing location-preservation crowdsensing mechanisms, FedSense achieves the highest task completion and sensing accuracy for dynamic tasks and participants. © 2024 IEEE.

关键词： Data privacy

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Dynamic QoS-Driven Framework for Co-Scheduling of Distributed Long-Running Applications on Shared Clusters

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IEEE Transactions on Cloud computing 2025年

作者： Zhu, Jianyong Wang, Hongtao Su, Pan Wang, Yang Pan, Weihua North China Electric Power University Department of Computer China Hebei Key Laboratory of Knowledge Computing for Energy & Power China Ministry of Education Engineering Research Center of Intelligent Computing for Complex Energy Systems China

Cloud service providers typically co-locate various workloads within the same production cluster to improve resource utilization and reduce operational costs. These workloads primarily consist of batch analysis jobs composed of multiple parallel short-running tasks and long-running applications (LRAs) that continuously reside in the system. The adoption of microservice architecture has led to the emergence of distributed long-running applications (DLRAs), which enhance deployment flexibility but pose challenges in detecting and investigating QoS violations due to workload variability and performance propagation across microservices. state-of-the-art resource managers are only responsible for resource allocation among applications/jobs and do not prioritize runtime QoS aspects, such as applicationlevel latency. To address this, we introduce Prank, a QoSdriven resource management framework for co-located workloads. Prank incorporates a non-intrusive performance anomaly detection mechanism for DLRAs and proposes a root cause localization algorithm based on PageRank-weighted analysis of performance anomalies. Moreover, it dynamically balances resource allocation between DLRAs and co-located batch jobs on nodes hosting critical microservices, optimizing for both DLRA performance and overall cluster efficiency. Experimental results demonstrate that Prank outperforms state-of-the-art baselines, reducing DLRA tail latency by over 38% while increasing batch job completion time by no more than 21% on average © 2013 IEEE.

关键词： anomaly detection colocation Distributed long-running application root cause investigation tail latency

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Cryo-EM reveals mechanisms of natural RNA multivalency

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Science (New York, N.Y.) 2025年第6746期388卷 545-550页

作者： Wang, Liu Xie, Jiahao Gong, Tao Wu, Hao Tu, Yifan Peng, Xin Shang, Sitong Jia, Xinyu Ma, Haiyun Zou, Jian Xu, Sheng Zheng, Xin Zhang, Dong Liu, Yang Zhang, Chong Luo, Yongbo Huang, Zirui Shao, Bin Ying, Binwu Cheng, Yu Guo, Yingqiang Lai, Ying Huang, Dingming Liu, Jianquan Wei, Yuquan Sun, Siqi Zhou, Xuedong Su, Zhaoming The State Key Laboratory of Biotherapy National Clinical Research Center for Geriatrics West China Hospital The State Key Laboratory of Oral Diseases National Clinical Research Center for Oral Diseases National Center for Stomatology West China Hospital of Stomatology Sichuan University Chengdu China Department of Cariology and Endodontics West China Hospital of Stomatology Sichuan University Chengdu China Mingle Scope (Chengdu) Chengdu China Research Institute of Intelligent Complex Systems Fudan University Shanghai China Shanghai Artificial Intelligence Laboratory Shanghai China Key Laboratory for Bio-resources and Eco-environment of Ministry of Education College of Life Sciences Sichuan University Chengdu China Department of Laboratory Medicine West China Hospital Sichuan University Chengdu China Department of Computer Science and Engineering The Chinese University of Hong Kong Shatin New Territories Hong Kong China Cardiovascular Surgery Research Laboratory Department of Cardiovascular Surgery West China Hospital Sichuan University Chengdu China

Homo-oligomerization of biological macromolecules leads to functional assemblies that are critical to understanding various cellular processes. However, RNA quaternary structures have rarely been reported. Comparative genomics analysis has identified RNA families containing hundreds of sequences that adopt conserved secondary structures and likely fold into complex three-dimensional structures. In this study, we used cryo-electron microscopy (cryo-EM) to determine structures from four RNA families, including ARRPOF and OLE forming dimers and ROOL and GOLLD forming hexameric, octameric, and dodecameric nanostructures, at 2.6- to 4.6-angstrom resolutions. These homo-oligomeric assemblies reveal a plethora of structural motifs that contribute to RNA multivalency, including kissing-loop, palindromic base-pairing, A-stacking, metal ion coordination, pseudoknot, and minor-groove interactions. These results provide the molecular basis of intermolecular interactions driving RNA multivalency with potential functional relevance.

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Pronounced advance on typhoon track forecast with global convection-permitting model

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Science Bulletin 2025年第9期70卷 1424-1428页

作者： Gu, Jun Zhao, Chun Li, Gudongze Feng, Jiawang Xu, Mingyue Du, Qiuyan Xia, Zihan Li, Yubin Chen, Guanghua Hao, Xiaoyu Chen, Junshi An, Hong Deep Space Exploration Laboratory/School of Earth and Space Sciences/CMA-USTC Laboratory of Fengyun Remote Sensing/State Key Laboratory of Fire Science/Institute of Advanced Interdisciplinary Research on High-Performance Computing Systems and Software University of Science and Technology of China Hefei230026 China Laoshan Laboratory Qingdao266237 China CAS Center for Excellence in Comparative Planetology University of Science and Technology of China Hefei230026 China School of Atmospheric Physics Nanjing University of Information Science and Technology Nanjing210044 China Key Laboratory of Cloud-Precipitation Physics and Severe Storms Institute of Atmospheric Physics Chinese Academy of Sciences Beijing100029 China School of Computer Science and Technology University of Science and Technology of China Hefei230026 China

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SLC2-SLAM: Semantic-guided Loop Closure using Shared Latent Code for NeRF SLAM

arXiv

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arXiv 2025年

作者： Ming, Yuhang Ma, Di Dai, Weichen Yang, Han Fan, Rui Zhang, Guofeng Kong, Wanzeng School of Computer Science Key Laboratory of Brain Machine Collaborative Intelligence of Zhejiang Province Hangzhou Dianzi University Hangzhou310018 China College of Electronics & Information Engineering Shanghai Institute of Intelligent Science and Technology Shanghai Research Institute for Intelligent Autonomous Systems The State Key Laboratory of Intelligent Autonomous Systems Frontiers Science Center for Intelligent Autonomous Systems Tongji University Shanghai201804 China State Key Lab of CAD&CG Zhejiang University Hangzhou310058 China

Targeting the notorious cumulative drift errors in NeRF SLAM, we propose a Semantic-guided Loop Closure using Shared Latent Code, dubbed SLC2-SLAM. We argue that latent codes stored in many NeRF SLAM systems are not fully exploited, as they are only used for better reconstruction. In this paper, we propose a simple yet effective way to detect potential loops using the same latent codes as local features. To further improve the loop detection performance, we use the semantic information, which are also decoded from the same latent codes to guide the aggregation of local features. Finally, with the potential loops detected, we close them with a graph optimization followed by bundle adjustment to refine both the estimated poses and the reconstructed scene. To evaluate the performance of our SLC2-SLAM, we conduct extensive experiments on Replica and ScanNet datasets. Our proposed semantic-guided loop closure significantly outperforms the pre-trained NetVLAD and ORB combined with Bag-of-Words, which are used in all the other NeRF SLAM with loop closure. As a result, our SLC2-SLAM also demonstrated better tracking and reconstruction performance, especially in larger scenes with more loops, like ScanNet. Copyright © 2025, The Authors. All rights reserved.

关键词： SLAM robotics

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Safe Reinforcement Learning for Social Motor Coordination in Two Dimensional Space 26

Safe Reinforcement Learning for Social Motor Coordination in...

引用

26th International Conference on Industrial Technology, ICIT 2025

作者： Yang, Fan Huang, Yuening Zhai, Chao Zhang, Hehong China University of Geosciences School of Automation Wuhan Campus China Hubei Key Laboratory of Advanced Control and Intelligent Automation for Complex Systems China Engineering Research Center of Intelligent Technology for Geo-Exploration Ministry of Education Wuhan China Rice University George R. Brown School of Engineering and Computing HoustonTX United States Fuzhou University School of Computer and Data Science Fuzhou China

ISBN: (纸本)9798331521950

This paper presents an interactive motion control method based on reinforcement learning, designed to assist children with autism who have social motor impairments through a mirror game intervention. The virtual teacher uses the Deep Deterministic Policy Gradient (DDPG) algorithm to optimize its actions, guiding the participant to follow a Lissajous trajectory. To ensure safety, a motion-correction mechanism was developed, which automatically adjusts actions when the predicted trajectory surpasses predefined safety boundaries. The reward function considers both the distance between the virtual teacher and the target trajectory, as well as the distance between the virtual teacher and the participant, with dynamic adjustments applied by the motion-correction mechanism. Experimental results demonstrate that the virtual teacher effectively guides the participant towards the target trajectory while adhering to safety constraints. © 2025 IEEE.

关键词： Reinforcement learning

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Human-like conceptual representations emerge from language prediction

arXiv

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arXiv 2025年

作者： Xu, Ningyu Zhang, Qi Du, Chao Luo, Qiang Qiu, Xipeng Huang, Xuanjing Zhang, Menghan School of Computer Science Fudan University Shanghai China Institute of Modern Languages and Linguistics Fudan University Shanghai China Shanghai Key Laboratory of Intelligent Information Processing Shanghai China Research Institute of Intelligent Complex Systems Fudan University Shanghai China Shanghai Collaborative Innovation Center of Intelligent Visual Computing Shanghai China Ministry of Education Key Laboratory of Contemporary Anthropology Fudan University Shanghai China

People acquire concepts through rich physical and social experiences and use them to understand the world. In contrast, large language models (LLMs), trained exclusively through next-token prediction over language data, exhibit remarkably human-like behaviors. Are these models developing concepts akin to humans, and if so, how are such concepts represented and organized? To address these questions, we reframed the classic reverse dictionary task to simulate human concept inference in context and investigated the emergence of human-like conceptual representations within LLMs. Our results demonstrate that LLMs can flexibly derive concepts from linguistic descriptions in relation to contextual cues about other concepts. The derived representations converged towards a shared, context-independent structure that effectively predicted human behavior across key psychological phenomena, including computation of similarities, categories and semantic scales. Moreover, these representations aligned well with neural activity patterns in the human brain, even in response to visual rather than linguistic stimuli, providing evidence for biological plausibility. These findings establish that structured, human-like conceptual representations can naturally emerge from language prediction without real-world grounding. More broadly, our work positions LLMs as promising computational tools for understanding complex human cognition and paves the way for better alignment between artificial and human intelligence. Copyright © 2025, The Authors. All rights reserved.

关键词： Semantics

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Boosting Stereo Image Noise Removal by Learning Uncertainty and Enriched Features

Boosting Stereo Image Noise Removal by Learning Uncertainty ...

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International Conference on Acoustics, Speech, and Signal Processing (ICASSP)

作者： Bingcai Wei Hui Liu Chuang Qian Xinyu Ren Xintong Xu School of Computer Science Wuhan University Wuhan China GNSS Research Center Wuhan Unicersity Wuhan China Intelligent Transport Systems Research Center Wuhan University of Technology Wuhan China State Key Laboratory of Reliability and Intelligence of Electrical Equipment Hebei University of Technology Tianjin China

ISBN: (数字)9798350368741

ISBN: (纸本)9798350368758

Stereo image denoising is crucial to improve perceptual quality and autonomous driving perception. Existing methods often fall short in accurately estimating the uncertainty inherent in noisy data, leading to suboptimal denoising outcomes. To address this, we introduce a novel framework named the Cross-view Uncertainty-aware Gradient-assisted Fusion Network (CUGFNet), which pioneers the integration of uncertainty estimation, gradient-assisted feature extraction, and frequency interaction-based feature fusion for superior stereo image de-noising. CUGFNet’s primary innovation lies in its Cross-view Uncertainty-aware Probabilistic Feature Extractor (CUPFE), which provides a probabilistic interpretation that enables the model to make informed decisions during the denoising process. The Gradient-assisted Attentive Feature Aggregation Module (GAFAM) enhances the network’s ability to detect details and structure in stereo images by using spatial gradients to highlight important features. Extensive experimental validation across a variety of stereo image datasets substantiates the effectiveness of CUGFNet. This model delivers not only higher PSNR and SSIM scores but also demonstrates superior robustness against diverse noise levels.

关键词： Technological innovation Uncertainty Noise reduction Noise Feature extraction Probabilistic logic Noise measurement Speech processing Noise level Image denoising

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Vehicular Road Crack Detection with Deep Learning: A New Online Benchmark for Comprehensive Evaluation of Existing Algorithms

arXiv

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arXiv 2025年

作者： Ma, Nachuan Song, Zhengfei Hu, Qiang Liu, Chuang-Wei Han, Yu Zhang, Yanting Fan, Rui Xie, Lihua College of Electronics & Information Engineering Shanghai Research Institute for Intelligent Autonomous Systems the State Key Laboratory of Intelligent Autonomous Systems Frontiers Science Center for Intelligent Autonomous Systems Tongji University Shanghai201804 China School of Computer Science and Technology Donghua University Shanghai201620 China School of Electrical and Electronic Engineering Nanyang Technological University 50 Nanyang Avenue Singapore639798 Singapore

In the emerging field of urban digital twins (UDTs), advancing intelligent road inspection (IRI) vehicles with automatic road crack detection systems is essential for maintaining civil infrastructure. Over the past decade, deep learning-based road crack detection methods have been developed to detect cracks more efficiently, accurately, and objectively, with the goal of replacing manual visual inspection. Nonetheless, there is a lack of systematic reviews on state-of-the-art (SoTA) deep learning techniques, especially data-fusion and label-efficient algorithms for this task. This paper thoroughly reviews the SoTA deep learning-based algorithms, including (1) supervised, (2) unsupervised, (3) semi-supervised, and (4) weakly-supervised methods developed for road crack detection. Also, we create a dataset called UDTIRI-Crack, comprising 2, 500 high-quality images from seven public annotated sources, as the first extensive online benchmark in this field. Comprehensive experiments are conducted to compare the detection performance, computational efficiency, and generalizability of public SoTA deep learning-based algorithms for road crack detection. In addition, the feasibility of foundation models and large language models (LLMs) for road crack detection is explored. Afterwards, the existing challenges and future development trends of deep learning-based road crack detection algorithms are discussed. We believe this review can serve as practical guidance for developing intelligent road detection vehicles with the next-generation road condition assessment systems. The released benchmark UDTIRI-Crack is available at https://***/submission/. © 2025, CC BY.

关键词： Self-supervised learning

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