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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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Weak Multi-Label data Stream Classification Under Distribution Changes in Labels

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IEEE Transactions on big data 2025年第3期11卷 1369-1380页

作者： Zou, Yizhang Hu, Xuegang Li, Peipei Hu, Jun Hefei University of Technology Key Laboratory of Knowledge Engineering with Big Data Ministry of Education School of Computer Science and Information Engineering Hefei230002 China National University of Singapore School of Computing 119077 Singapore

Multi-label stream classification aims to address the challenge of dynamically assigning multiple labels to sequentially arrived instances. In real situations, only partial labels of instances can be observed due to the expensive human annotations, and the problem of label distribution changes arises from multiple labels in a streaming mode, but few existing works jointly consider such challenges. Motivated by this, we propose the problem of weak multi-label stream classification (WMSC) and an online classification algorithm robust to weak labels. Specifically, we incrementally update the margin-based model using information from both the past model and the current incoming instance with partially observed labels. To increase the robustness to weak labels, we first adjust the classification margin of negative labels using the label causality matrix, which is constructed by the conditional probability of label pairs. Second, we introduce the label prototype matrix to regulate the margin by controlling the weighting parameter of the slack term. Additionally, to handle the potential distribution changes in labels, we utilize the instance-specific threshold via online thresholding to perform binary classification, which is formulated as a regression problem. Finally, theoretical analysis and empirical experimental results are presented to demonstrate the effectiveness of WMSC in classifying unobserved streaming instances. © 2015 IEEE.

关键词： Labeled data

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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 novel thermally-stable Ca2GaTaO6:Sm3+ phosphor and its application in WLEDs and anti-counterfeit inks

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Journal of Rare Earths 2025年第6期43卷 1120-1132页

作者： Zhang, Yanzhi Ling, Yi Cui, Ruirui Key Laboratory of Functional Composite Materials of Guizhou Province College of Big Data and Information Engineering Guizhou University Guiyang550025 China College of Physics Guizhou University Guiyang550025 China State Key Laboratory of Public Big Data Guizhou University Guiyang550025 China

In this study, a novel Ca2GaTaO6:Sm3+ phosphor was developed using the conventional high-temperature solid-phase method. The phase structure and morphology test results of phosphor indicate that the Ca2GaTaO6 material was successfully synthesized and the Sm3+ ions were successfully doped into the host lattice. When utilizing 406 nm excitation, the Ca2GaTaO6:xSm3+ phosphor has the strongest emission intensity at 599 nm and shows orange-red emission, which is mainly owing to the 4G5/2 → 6H7/2 jump of Sm3+ ions. For the performance of different concentrations of Sm3+ ions, 3 mol% performs the best. At this time, concentration quenching occurs, which is most predominantly induced by dipole–dipole (d–d) interactions. In terms of thermal stability, the Ca2GaTaO6:0.03Sm3+ phosphor shows good properties, with the luminescence intensity at 423 K exhibiting 88.17% of that at 298 K. The white light-emitting diodes (WLEDs) devices prepared using Ca2GaTaO6:0.03Sm3+ phosphor shows warm white light with excellent performance in terms of correlated color temperature and color rendering index (CCT = 3642 K, CRI, Ra = 93.5). In terms of anticounterfeit inks, the Ca2GaTaO6:0.03Sm3+ phosphor also shows good potential. These research results show that Ca2GaTaO6: Sm3+ phosphors have great performance for application in WLEDs and anti-counterfeit inks. © 2024 Chinese Society of Rare Earths

关键词： Phosphors

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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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T³Planner: 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 Xi’an710049 China Xi’an Jiaotong University National Engineering Laboratory for Big Data Analytics Ministry of Education Key Laboratory for Intelligent Networks and Network Security Xi’an710049 China Peking University School of Computer Science Beijing100871 China The Chinese University of Hong Kong Department of Computer Science and Engineering Hong Kong National Engineering Laboratory for Big Data Analytics Xi'an Jiaotong University Xi'an710049 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 3.12x more demand when compared to related existing approaches. © 1983-2012 IEEE.

关键词： Network topology

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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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Learning-based Bundling Strategy for Two Products under Uncertain Consumer's Valuations

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IEEE Transactions on engineering Management 2025年 72卷 1970-1982页

作者： Fang, Lang Tang, Jiafu Pan, Zhendong Dongbei University of Finance and Economics School of Management Science & Engineering Liaoning Key Laboratory of Big Data Management and Optimization Decision Dalian116025 China

Should a firm engage in bundling to boost revenue when consumer's valuations of products are heterogeneous and uncertain? In recent years, technological advances have made it possible for firms to use large amounts of available data to make decisions under demand-side information uncertainty. However, it remains unclear exactly how they can dynamically optimize bundling and pricing decisions by learning from uncertain consumer's valuations. To answer this question, we study the bundling and pricing decisions of a monopoly firm offering a basic product and a premium product over a finite T periods. We first analyze the equilibrium outcomes of pure component strategies (PCS) and pure bundling strategies (PBS) under deterministic consumer's valuations. We then introduce a learning-based bundling strategy (LBBS) framework to make decisions dynamically over time. It employs Thompson Sampling to estimate the fractions of low-valuation consumers (LVC) of two products, allowing the firm to adjust its decisions based on updated beliefs about consumer's valuation distributions. We demonstrate the robust performance of the LBBS and show the interesting findings. That is, the fraction of LVC of premium product, the ratio between high- and low-valuation (RHL) of basic product, the ratio of low-valuation (RLV) and the ratio of high-valuation (RHV) of two products wield significant influence on the adoption of bundling strategy and its possibility. These findings offer practical guidance to firm's practitioners regarding when and which PBS to adopt and how to improve PBS decisions according to the fractions of LVC of products. We also extend the model to uniform distribution of consumer's valuations and correlated consumer's valuations to test our results. © 1988-2012 IEEE.

关键词： Cost accounting Pricing Training data mining Artificial intelligence Uncertainty Profitability Supply chain management Sustainable development Surveys

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