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Machine learning-assisted retrosynthesis planning:Current status and future prospects

Chinese Journal of Chemical engineering 2025年第1期77卷 273-292页

作者： Yixin Wei Leyu Shan Tong Qiu Diannan Lu Zheng Liu Department of Chemical Engineering Tsinghua UniversityBeijing 100084China Beijing Key Laboratory of Industrial Big Data System and Application Beijing 100084China

Machine learning-assisted retrosynthesis planning aims to utilize machine learning(ML)algorithms to find synthetic pathways for target *** recent years,with the development of artificial intelligence(AI),especially ML,researchers’interest in ML-assisted retrosynthesis planning has rapidly increased,bringing development and opportunities to the *** this review,we aim to provide a comprehensive understanding of ML-assisted retrosynthesis *** first discuss the formal definition and the objective of retrosynthesis planning,and organize a modular framework which includes four modules:data preparation,data preprocessing,pathway generation and evaluation,and pathway ***,we sequentially review the current status of the first three modules(except pathway verification)in the ML-assisted retrosynthesis planning framework,including ideas,methods,and latest *** that,we specifically discuss large language models in retrosynthesis ***,we summarize the extant challenges that are faced by current ML-assisted retrosynthesis planning research and offer a perspective on future research directions and development.

关键词： Retrosynthesis planning Machine learning Artificial intelligence Synthetic pathway Chemoinformatics

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Large language model for table processing: a survey

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Frontiers of Computer Science 2025年第2期19卷 71-87页

作者： Weizheng LU Jing ZHANG Ju FAN Zihao FU Yueguo CHEN Xiaoyong DU School of Information Renmin University of ChinaBeijing 100872China Key Laboratory of Data Engineering and Knowledge Engineering Beijing 100872China WPS Office Kingsoft Co.Zhuhai 519080China

Tables,typically two-dimensional and structured to store large amounts of data,are essential in daily activities like database queries,spreadsheet manipulations,Web table question answering,and image table information *** these table-centric tasks with Large Language Models(LLMs)or Visual Language Models(VLMs)offers significant public benefits,garnering interest from academia and *** survey provides a comprehensive overview of table-related tasks,examining both user scenarios and technical *** covers traditional tasks like table question answering as well as emerging fields such as spreadsheet manipulation and table data *** summarize the training techniques for LLMs and VLMs tailored for table ***,we discuss prompt engineering,particularly the use of LLM-powered agents,for various tablerelated ***,we highlight several challenges,including diverse user input when serving and slow thinking using chainof-thought.

关键词： data mining and knowledge discovery table processing large language model

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A Real-Time Lightweight Perceptron for Cloud–Edge Collaborative Predictive Maintenance of Online Service Systems

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IEEE Internet of Things Journal 2025年第9期12卷 12640-12657页

作者： Zhang, Linzi Shi, Yong Wang, Donghan Communication University of China School of Economics and Management Beijing100024 China Chinese Academy of Sciences Research Center on Fictitious Economy and Data Science Key Laboratory of Big Data Mining and Knowledge Management Beijing100190 China

In the era of expanding cloud–edge online service systems, predictive maintenance (PdM) based on key performance indicators (KPIs), such as CPU utilization, response rate, and network bandwidth, is essential for system operational reliability and security. Traditional data-driven PdM approaches for cloud–edge services often monitor individual indicators in isolation, neglecting their interrelationships. Although convolutional modules have been utilized for collaborative representation learning of localized high-dimensional KPIs, the high-computational complexity of CNNs and the limited kernel size hinder their efficacy in modeling high-dimensional, time-sensitive KPIs. To address these challenges, we propose a lightweight multichannel multilayer perceptron (MCMLP) framework for collaborative PdM. This framework enables efficient pointwise manipulation to capture inner-indicator hidden patterns within KPIs sequences without relying on grid-based convolution. Our MCMLP enhances locality through a two-stage dual-channel feature extraction process that captures spatial and temporal dependencies, integrating inner-indicator and cross-timeline features. The proposed MCMLP can also be easily plugged into existing CNN-based detectors as a substitute, offering a computationally economical alternative. Empirical results in real-world KPI data from various cloud–edge service scenarios demonstrate that MCMLP significantly outperforms traditional CNN-based methods, with a roughly 22% reduction in training time at a 95% confidence level (α = 0.05 ). This study also provides actionable insights for deploying MCMLP in cloud–edge service systems. © 2014 IEEE.

关键词： Predictive maintenance

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Dependency-augmented graph aggregation networks for document-level relation extraction with cross-sentence semantics

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Journal of King Saud University - Computer and Information Sciences 2025年第3期37卷 1-12页

作者： Che, Shasha He, Qing Yang, Zhihao Li, Yanbo Du, Nisuo College of Big Data and Information Engineering Guizhou University Guiyang China Guizhou Provincial Key Laboratory of Public Big Data Guizhou University Guiyang China

Finding semantic relationships between words in several sentences is the goal of document-level relation extraction (DocRE), a crucial problem in natural language processing. Current research is unable to accurately characterize long-range interdependence and cross-sentence interactions, which restricts their capacity to capture document-level semantics. In order to alleviate this issue, we introduce the Dependency-Augmented Graph Aggregation Network(DAGA), which is a novel DocRE model. In particular, we design a Dependency Graph Aggregation Module (DGAM) that integrates Sentence Related Graph and Dependency Structure Graph to explore both local and global relational patterns. To explicitly capture document-level sentence-related dependencies and semantic interactions, we propose Dependency-Augmented Attention Mechanism (DAAM). Results from experiments show that our suggested approach improves the F1 score by 1.39 and the Ign F1 score by 1.52 on publicly available benchmark datasets. In summary, DAGA demonstrates higher performance in dealing with complicated semantic relationships at the document level. © The Author(s) 2025.

关键词： Cross-sentence relationships Dependency structure graph Document-level relation extraction Multi-head attention Semantic relations

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A Method for Fast Feature Selection Utilizing Cross-Similarity within the Context of Fuzzy Relations

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Computers, Materials & Continua 2025年第4期83卷 1195-1218页

作者： Wenchang Yu Xiaoqin Ma Zheqing Zhang Qinli Zhang School of Big Data and Artificial Intelligence Chizhou UniversityChizhou247000China Anhui Education Big Data Intelligent Perception and Application Engineering Research Center Anhui Provincial Joint Construction Key Laboratory of Intelligent Education Equipment and TechnologyChizhou247000China

Feature selection methods rooted in rough sets confront two notable limitations:their high computa-tional complexity and sensitivity to noise,rendering them impractical for managing large-scale and noisy *** primary issue stems from these methods’undue reliance on all *** overcome these challenges,we introduce the concept of cross-similarity grounded in a robust fuzzy relation and design a rapid and robust feature selection ***,we construct a robust fuzzy relation by introducing a truncation ***,based on this fuzzy relation,we propose the concept of cross-similarity,which emphasizes the sample-to-sample similarity relations that uniquely determine feature importance,rather than considering all such relations *** studying the manifestations and properties of cross-similarity across different fuzzy granularities,we propose a forward greedy feature selection algorithm that leverages cross-similarity as the foundation for information *** algorithm significantly reduces the time complexity from O(m2n2)to O(mn2).Experimental findings reveal that the average runtime of five state-of-the-art comparison algorithms is roughly 3.7 times longer than our algorithm,while our algorithm achieves an average accuracy that surpasses those of the five comparison algorithms by approximately 3.52%.This underscores the effectiveness of our *** paper paves the way for applying feature selection algorithms grounded in fuzzy rough sets to large-scale gene datasets.

关键词： Fuzzy rough sets feature selection cross-similarity fuzzy relations

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Joint Estimation of SOH and RUL for Lithium-Ion Batteries Based on Improved Twin Support Vector Machineh

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Energy engineering 2025年第1期122卷 243-264页

作者： Liyao Yang Hongyan Ma Yingda Zhang Wei He School of Electrical and Information Engineering Beijing University of Civil Engineering and ArchitectureBeijing100044China Institute of Distributed Energy Storage Safety Big Data Beijing100044China Beijing Key Laboratory of Intelligent Processing for Building Big Data Beijing100044China

Accurately estimating the State of Health(SOH)and Remaining Useful Life(RUL)of lithium-ion batteries(LIBs)is crucial for the continuous and stable operation of battery management ***,due to the complex internal chemical systems of LIBs and the nonlinear degradation of their performance,direct measurement of SOH and RUL is *** address these issues,the Twin Support Vector Machine(TWSVM)method is proposed to predict SOH and ***,the constant current charging time of the lithium battery is extracted as a health indicator(HI),decomposed using Variational Modal Decomposition(VMD),and feature correlations are computed using Importance of Random Forest Features(RF)to maximize the extraction of critical factors influencing battery performance ***,to enhance the global search capability of the Convolution Optimization Algorithm(COA),improvements are made using Good Point Set theory and the Differential Evolution *** Improved Convolution Optimization Algorithm(ICOA)is employed to optimize TWSVM parameters for constructing SOH and RUL prediction ***,the proposed models are validated using NASA and CALCE lithium-ion battery *** results demonstrate that the proposed models achieve an RMSE not exceeding 0.007 and an MAPE not exceeding 0.0082 for SOH and RUL prediction,with a relative error in RUL prediction within the range of[-1.8%,2%].Compared to other models,the proposed model not only exhibits superior fitting capability but also demonstrates robust performance.

关键词： State of health remaining useful life variational modal decomposition random forest twin support vector machine convolutional optimization algorithm

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T3 Planner: Multi-Phase Planning Across Structure-Constrained Optical, IP, and Routing Topologies

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IEEE Journal on Selected Areas in Communications 2025年第5期43卷 1823-1839.0页

作者： Hao, Yijun Yang, Shusen Li, Fang Zhang, Yifan Zhao, Cong Ren, Xuebin Zhao, Peng Xu, Chenren Wang, Shibo Xi'an Jiaotong University National Engineering Laboratory for Big Data Analytics China National Engineering Laboratory for Big Data Analytics Ministry of Education Key Lab for Intelligent Networks and Network Security Xi'an Jiaotong University China Peking University China Chinese University of HongKong Xi'an Jiaotong University China

Network topology planning is an essential multi-phase process to build and jointly optimize the multi-layer network topologies in wide-area networks (WANs). Most existing practices target single-phase/layer planning, and are incapable of satisfying all rigorous topological structure constraints (e.g., dual-homing rings) defined by network standards and operators, especially in large-scale networks. These significantly limit their usability and performance in production networks. We consider a general topology planning problem with typical structure constraints over three essential phases (greenfield, reconfiguration, and site expansion) and topological layers (optical, IP, and routing topologies). We present, T3Planner, a novel practical solver to this problem in production. Specifically, we develop a structure-driven encoder based on graph neural network (GNN) for concise structure encoding, and design a new learning framework with optical-centric layer compression/reconstruction and rule-aided reinforcement learning (RL) for fast convergence and high performance. Extensive experiments on nine real topologies demonstrate that T3Planner scales to large optical networks with hundreds of sites, saves 46:6% cost, and supports 3:12× more demand when compared to related existing approaches. © 1983-2012 IEEE.

关键词： Network topology

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An Evolutionary Multitasking Algorithm for Efficient Multiobjective Recommendations

IEEE Transactions on Artificial Intelligence

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IEEE Transactions on Artificial Intelligence 2025年第3期6卷 518-532页

作者： Tian, Ye Ji, Luke Hu, Yiwei Ma, Haiping Wu, Le Zhang, Xingyi Anhui University Key Laboratory of Intelligent Computing and Signal Processing of Ministry of Education School of Computer Science and Technology Hefei230601 China Anhui University Institutes of Physical Science and Information Technology Hefei230601 China Hefei University of Technology Key Laboratory of Knowledge Engineering with Big Data Hefei230029 China

Represented by evolutionary algorithms and swarm intelligence algorithms, nature-inspired metaheuristics have been successfully applied to recommender systems and amply demonstrated effectiveness, in particular, for multiobjective recommendation. Owing to the population-based search paradigm, these algorithms can produce a number of recommendation lists, making diverse tradeoffs between multiple metrics and meeting the requirements of accuracy, novelty, diversity, and other user preferences. However, these algorithms are criticized for the low efficiency of the optimization process, especially when the number of users is large. To address this issue, this article proposes an evolutionary multitasking-based recommendation method, where each task corresponds to a user and all the tasks are optimized simultaneously, thus highly improving the efficiency of recommendation. To enhance the convergence speed, all the users are divided into multiple populations according to the similarity between their preferences, where each population evolves with internal knowledge transfer between users, and all the populations evolve with external knowledge transfer between populations. Experimental results on various datasets verify that the proposed method can better balance between multiple metrics than classical and deep neural network-based recommendation methods and exhibits significantly higher efficiency than evolutionary multiobjective optimization-based recommendation methods. © 2024 IEEE. All rights reserved.

关键词： Multiobjective optimization

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Histological Image Diagnosis of Breast Cancer Based on Multi-Attention Convolution Neural Network

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Journal of Shanghai Jiaotong university(Science) 2025年第1期30卷 91-106页

作者： XU Wangwang XU Liangfeng LIU Ninghui LU Na Key Laboratory of Knowledge Engineering with Big Data(Hefei University of Technology) Ministry of EducationHefei230601China School of Computer and Information Hefei University of TechnologyHefei230601China First Affiliated Hospital of Anhui Medical University Hefei230022China

Breast cancer is a serious and high morbidity disease in women,and it is the main cause of cancer death in ***,getting tested and diagnosed early can reduce the risk of *** present,there are clinical examinations,imaging screening and biopsies,among which histopathological examination is the gold ***,the process is complicated and time-consuming,and misdiagnosis may *** paper puts forward a classification framework based on deep learning,introducing multi-attention mechanism,selecting kernel convolution instead of ordinary convolution,and using different weights and combinations to pay attention to the accuracy index and growth rate of the *** addition,we also compared the learning rate *** function can fine-tune the learning rate to achieve good performance,using label softening to reduce the loss error caused by model error recognition in the label,and assigning different category weights in the loss function to balance the positive and negative *** used the BreakHis data set to automatically classify histological images into benign and malignant,four categories and eight *** results showed that the accuracy of binary classifications ranged from 98.23%to 98.83%,and that of multiple classifications ranged from 97.89%to 98.11%.

关键词： breast cancer deep learning attentional mechanism classification diagnosis

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A Frequency and Polarization Reconfigurable Transparent Water Antenna

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Progress in Electromagnetics Research C 2025年 152卷 177-186页

作者： Li, Lei Gao, Jing Nan, Jingchang School of Electronics and Information Engineering Liaoning Technical University Huludao125105 China Liaoning Key Laboratory of Radio Frequency and Big Data for Intelligent Applications Huludao125105 China

A novel frequency and polarization reconfigurable water patch antenna is proposed for radio communication in the UHF band. Based on theoretical analysis and simulation results, water is an ideal material for designing transparent liquid ground. Water enhances outstanding transparency, excellent aesthetics, and high optical stealth performance for a wider range of application scenarios. The entire structure is made with polyvinyl chloride material and distilled water, except for the feed structure. By filling different cavities with liquid water, five different operating states are obtained in 1.924–2.5 GHz (26.1%), 1.67–2.33 GHz (33%), 0.644–2.288 GHz (112.1%), 1.975–2.54 GHz (25%), and 1.748–2.108 GHz (18.7%), achieving frequency reconfigurability. The antenna can be flexibly switched between linear polarization (LP) and two right-handed circular polarization (RHCP) states. The results show that the 3 dB axial ratio (AR) bandwidth covers 1.93–2.08 GHz (7.5%) and 2.06–2.132 GHz (3.5%). The antenna achieves high optical transparency of 100% and a peak gain of 7.97 dBi. © 2025, Electromagnetics Academy. All rights reserved.

关键词： Circular polarization

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