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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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MLPFormer: MLP-integrated transformer for colorectal histopathology whole slide image segmentation

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Neural Computing and Applications 2025年第6期37卷 4651-4661页

作者： Wang, Yuxuan Li, Dan Li, Xuechen Guo, Yan Zuo, Yanfei Shen, Linlin Department of Computer Science Wenzhou-Kean University Wenzhou China School of Electronics and Information Engineering Wuyi University Jiangmen China Department of Histo Pathology Shanghai Histo Pathology Diagnostic Center Shanghai China College of Computer Sicence and Software Engineering Shenzhen University Shenzhen China National Engineering Laboratory for Big Data System Computing Technology Shenzhen University Shenzhen China

Colorectal intraepithelial neoplasia is a precancerous lesion of colorectal cancer, which is mainly diagnosed using pathological images. According to the characteristics of lesions, precancerous lesions can be classified into four different grades, i.e., background, normal, low and high level. However, due to the continuity of lesion development, tissue in different stages has high similarity. Recently, visual transformers have achieved impressive results in different visual tasks, due to their capacity of capturing long-range dependencies. However, due to computational cost, transformer cannot well extract detailed feature, which is important for lesion grading. To accurately segment pathological tissues with high similarity, in this work, we embed the multi-head MLP mixer module in the transformer network to extract cell and edge information. Furthermore, we propose a hierarchical MLP decoder to facilitate multi-scale feature fusion. The proposed transformer, namely MLPFormer, achieves remarkable results against competitive baselines on the Histo-CRC Biopsy dataset. The experimental results demonstrate that MLPFormer significantly outperforms the competitive baselines, i.e., a 3% dice improvement is achieved over the SegFormer series. © The Author(s), under exclusive licence to Springer-Verlag London Ltd., part of Springer Nature 2024.

关键词： Image segmentation

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Soft-GNN:towards robust graph neural networks via self-adaptive data utilization

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Frontiers of Computer Science 2025年第4期19卷 1-12页

作者： Yao WU Hong HUANG Yu SONG Hai JIN National Engineering Research Center for Big Data Technology and System Service Computing Technology and System LabCluster and Grid Computing LabSchool of Computer Science and TechnologyHuazhong University of Science and TechnologyWuhan 430074China College of Information and Communication National University of Defense TechnologyWuhan 430019China Department of Computer Science and Operations Research Universitéde MontréalMontreal H3C 3J7Canada

Graph neural networks(GNNs)have gained traction and have been applied to various graph-based data analysis tasks due to their high ***,a major concern is their robustness,particularly when faced with graph data that has been deliberately or accidentally polluted with *** presents a challenge in learning robust GNNs under noisy *** address this issue,we propose a novel framework called Soft-GNN,which mitigates the influence of label noise by adapting the data utilized in *** approach employs a dynamic data utilization strategy that estimates adaptive weights based on prediction deviation,local deviation,and global *** better utilizing significant training samples and reducing the impact of label noise through dynamic data selection,GNNs are trained to be more *** evaluate the performance,robustness,generality,and complexity of our model on five real-world datasets,and our experimental results demonstrate the superiority of our approach over existing methods.

关键词： graph neural networks node classification label noise robustness

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Development of a high-resolution near-surface meteorological forcing dataset for the Third Pole region

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Science China Earth Sciences 2025年第4期68卷 1274-1290页

作者： Yaozhi JIANG Wenjun TANG Kun YANG Jie HE Changkun SHAO Xu ZHOU Hui LU Yingying CHEN Xin LI Jiancheng SHI School of Resources and Environment University of Electronic Science and Technology of ChinaChengdu611731China Department of Earth System Science Ministry of Education Key Laboratory for Earth System ModelingInstitute for Global Change StudiesTsinghua UniversityBeijing100084China National Tibetan Plateau Data Center State Key Laboratory of Tibetan Plateau Earth SystemEnvironment and ResourcesInstitute of Tibetan Plateau ResearchChinese Academy of SciencesBeijing100101China State Key Laboratory of Hydroscience and Engineering Tsinghua UniversityBeijing100084China Tsinghua University(Department of Earth System Science)-Xi’an Institute of Surveying and Mapping Joint Research Center for Next-Generation Smart Mapping Beijing100084China National Space Science Center Chinese Academy of SciencesBeijing100190China

Recently,the Third Pole(TP)region has experienced rapid environmental *** data are essential for hydrometeorological and ecological applications but still have large uncertainties on the TP owing to the heterogeneous land surface,complex terrain,and sparse weather *** this study,a long-term(1979–2020)high-resolution(1/30°)meteorological forcing dataset for the TP(TPMFD)was developed,as a sister to the widely used China Meteorological Forcing dataset(CMFD).The TPMFD comprises seven components necessary for driving land surface *** have previously contributed precipitation and downward shortwave radiation data for the TPMFD,and this study presents the development of five other components and focuses on validations for all ***,2-meter air temperature,2-meter specific humidity,10-meter wind speed,and surface air pressure were generated by combining the fifth-generation atmospheric reanalysis for European Center for Medium-Range Weather Forecasts(ERA5),a short-term high-resolution atmospheric simulation,and in situ observations,and the downward longwave radiation was calculated using semi-physical *** cross-validation and independent-validation demonstrated that most variables in the developed dataset outperformed those in widely used reanalysis datasets,including ERA5,ERA5-Land,and the Global Land data Assimilation system(GLDAS).This dataset is expected to be beneficial for climate analyses and modeling applications of land-surface processes on the TP.

关键词： Meteorological data Third Pole High-resolution data downscaling and merging

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Seer: Accelerating Block chain Transaction Execution by Fine-Grained Branch Prediction 51st

Seer: Accelerating Block chain Transaction Execution by Fine...

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51st International Conference on Very Large data Bases, VLDB 2025

作者： Zhang, Shijie Cheng, Ru Liu, Xinpeng Xiao, Jiang Jin, Hai Li, Bo National Engineering Research Center for Big Data Technology and System Services Computing Technology and System Lab Cluster and Grid Computing Lab School of Computer Science and Technology Huazhong University of Science and Technology Wuhan430074 China Department of Computer Science and Engineering Hong Kong University of Science and Technology Hong Kong

Increasingly popular decentralized applications (dApps) with complex application logic incur significant overhead for executing smart contract transactions, which greatly limits public block chain performance. Pre-executing transactions off the critical path can mitigate substantial I/O and computation costs during execution. However, pre-execution does not yield any state transitions, rendering the system state inconsistent with actual execution. This inconsistency can lead to deviations in pre-execution paths when processing smart contracts with multiple state-related branches, thus diminishing pre-execution effectiveness. In this paper, we develop Seer, a novel public block chain execution engine that incorporates fine-grained branch prediction to fully exploit pre-execution effectiveness. Seerpredicts state-related branches using a two-level prediction approach, reducing inconsistent execution paths more efficiently than executing all possible branches. To enable effective reuse of pre execution results, Seer employs checkpoint-based fast-path execution, enhancing transaction execution for both successful and unsuccessful predictions. Evaluations with realistic block chain workloads demonstrate that Seer delivers an average of 27.7× transaction-level speedup and an overall 20.6× speedup in the execution phase over vanilla Ethereum, outperforming existing block chain execution acceleration solutions. © 2025, VLDB Endowment, All rights reserved.

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Development of Multi Objective Approach for Validation of PID Controller for Buck Converter 1

Development of Multi Objective Approach for Validation of PI...

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1st International Conference on Advances in Computer Science, Electrical, Electronics, and Communication Technologies, CE2CT 2025

作者： Arun Kumar, K. Vegineni, Gopi Chand Suresh, C. Chowdari Marella, Bhagath Chandra Addanki, Sireesha Chimwal, Palak Big Data Architect India Sr.Software Engineer Enrollment and Eligibility Team India Electrical and Electronics Engineering School of Engineering and Technology Dhanalakshmi Srinivasan University Trichy Samayapuram621112 India Insights & Data Capgemini Department of Financial Services India System soft Technologies LLC India Bipin Tripathi Kumaon Institute of Technology Department of Electrical Engineering Almora Dwarahat India

ISBN: (纸本)9798331518578

Buck converters are a common converter of DCDC used for high energy conversion and power sources. These regulators are utilized in electronic gear to alter the result voltage because of changes in the heap current and information voltage. Therefore, in order to react to enquiries in real time, an efficient control system is required. In this work, an upgraded Sine Cosine Algorithm (ISCA) with proportional-integral-derivative (PID) controller is proposed for Mult objective optimization of a DC-DC buck converter. Through two distinct modifications, the limitations of the traditional SCA were therefore addressed, leading to the innovative use of nonlinear equations in conjunction with instrumental mechanisms to update the average location. By contrasting its response for frequency, response for increment, uncertainties of parametric, statistics of time-space indispensable error execution, objective capability, and resistance from aggravation with the previous methods-based PID for buck converters of DC-DC, the suggested ISCA-PID technique's robustness was evaluated. The results obtained later revealed that the suggested approach outperformed its algorithmic predecessors in terms of the DC-DC buck converter's remarkably improved transient responsiveness. © 2025 IEEE.

关键词： Buck converter

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Artificial intelligence algorithms for object detection and recognition in video and images

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Multimedia Tools and Applications 2025年 1-18页

作者： Dakshinamoorthy, Prabakar Rajaram, Gnanajeyaraman garg, Shruti Murugan, Prabhu Manimaran, A. Sundar, Ramesh Department of Data Science and Business System School of Computing SRM Institute of Science and Technology SRM Nagar Kattankulathur Chennai India Department of Computer Science Engineering Saveetha School of Engineering Saveetha Institute of Medical and Technical Sciences Tamilnadu Chennai India Birla Institute of Technology Mesra Ranchi India Department of ECE Saveetha School of Engineering Saveetha Institute of Medical and Technical Sciences Chennai602105 India Department of Computer Science Engineering Saveetha School Of EngineeringSaveetha Institute of Medical and Technical Sciences Chennai6021055 India Department of Netwoking and Communication School of Computing SRM Institute of Science and Technology SRM Nagar Kattankulathur Chennai India

The usage of machine learning and deep learning algorithms have necessitated Artificial Intelligence'. AI is aimed at automating things by limiting human interference. It is widely used in IT, healthcare, finance, and agriculture. It is achieved through several deep learning algorithms that reflect the human brain's intelligence. These AI algorithms can be manipulated according to changing needs and improved efficiency. This paper tries to utilize the developments made in AI technology to classify the images and recognize the objects present in them. One widely used AI algorithm is CNN (Convolutional Neural Networks). The CNN is a deep learning-based algorithm that consists of various layers that extract and filters the parameters present in the images. Some additional layers of ResNet50 and the CNN algorithm are used to extract the parameters to improve image recognition accuracy. The image dataset taken for training and testing the proposed model is imageNet. The images are initially processed before sending them to the proposed model. The proposed model is trained, validated, and tested through the images obtained after the initial processing. The same process is repeated several times until getting the maximum accuracy. The accuracy of the proposed model in terms of image recognition is recorded. The obtained results are compared with other image classification algorithms like VGG16 and VGG19. It is concluded that the proposed model outperforms other traditional methods in terms of accuracy. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2025.

关键词： Convolutional neural networks

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A NONPARAMETRIC ROBUST OPTIMIZATION APPROACH FOR CHANCE-CONSTRAINED KNAPSACK PROBLEM

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SIAM Journal on Optimization 2025年第2期35卷 739-766页

作者： Xu, Liang Zhang, Chao Xu, Zhou Long, Daniel Zhuoyu School of Business Administration Southwestern University of Finance and Economics Chengdu China Big Data Laboratory on Financial Security and Behavior SWUEF Laboratory of Philosophy and Social Sciences Ministry of Education Chengdu China School of Medical Informatics Chongqing Medical University Chongqing China Department of Logistics Management and Maritime Studies Hong Kong Polytechnic University Hong Kong Department of System Engineering and Engineering Management Chinese University of Hong Kong Hong Kong

A chance-constrained knapsack problem (CCKP) is a knapsack problem restricted by a chance constraint, which ensures that the total capacity constraint under uncertain volume can be violated only up to a given probability threshold. CCKP is challenging to solve due to its combinatorial nature and the involvement of its chance constraint. Existing solution methods for CCKP with tractability guarantees mainly focus on two approaches: (1) a full-information approach (stochastic programming) that assumes the uncertain volume follows certain distributions, such as normal or empirical distribution;(2) a partial-information approach (robust optimization) that adopts specific statistics of the unknown distribution, such as the mean and variance. The existing full-information approach lacks robustness under limited samples due to its strong assumption;the existing partial-information approach can be further improved, as the uncertainty set or distributional ambiguity set can be ameliorated. With these concerns in mind, we propose a nonparametric robust approach for CCKP by involving a novel nonparametric statistic to form a new distributional ambiguity set. Furthermore, we develop an upper bound on the violation probability of the chance constraint under the distributional ambiguity set to approximate CCKP by a deterministic robust counterpart. In terms of solution methodology, we decompose the deterministic robust counterpart into cardinality-constrained knapsack problems, which can be efficiently solved by the proposed dynamic programming algorithm. Computational results show that our proposed solution methods produce better solutions to CCKP compared with existing approaches. © 2025 Society for Industrial and Applied Mathematics.

关键词： Stochastic programming

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A Comparative Analysis of Artificial Intelligence and Business Intelligence Using Big data Analytics 1

A Comparative Analysis of Artificial Intelligence and Busine...

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1st International Conference on Advances in Computer Science, Electrical, Electronics, and Communication Technologies, CE2CT 2025

作者： Marella, Bhagath Chandra Chowdari Vegineni, Gopi Chand Addanki, Sireesha Ellahi, Ehsan Arun Kumar, K. Mandal, Rishabh Insights & Data Department of Financial Services Capgemini India Enrollment and Eligibility Team India System soft Technologies LLC India Cleveland State University Department of Information Systems OH United States Tula's Institute Department of Computer Science and Engineering UK Dehradun India India

ISBN: (纸本)9798331518578

Business intelligence (BI) encompasses the tools and uses to gather, combine, examine, and display data about a specific firm. Using historical and current efficiency comparisons, these structures assist in formulating plans and choices to achieve better outcomes in the future. Additionally, it helps firms determine which business issues and industry trends require attention. It has several benefits, such as increasing responsibility and efficiency, but it carries some disadvantages, such as being expensive, complicated, and time-consuming to adopt. Using big data-driven approaches to optimize talent recruitment is essential for improved decisions in the cutthroat world of BI. The efficacy of many machine learning algorithms to increase recruiting performance and accuracy is compared in this investigation. For optimizing, cross-validating, and hyperparameter modification were employed. The Random Forest (RF) algorithm has the greatest accuracy (92.9%), trailed by the Gradient Boosting Classifying system (92.6%) and the neural network (NNs) models (92.7%). These findings imply that sophisticated ML algorithms, in particular RF and NN, can greatly improve BI platforms' hiring procedures. Recruiters can benefit from this research's insightful recommendations for incorporating advanced ML methods into talent recruitment plans. © 2025 IEEE.

关键词： data accuracy

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Constructing a Biomass-data Center Nexus for Circular Economy-Based Energy systems Integration

IEEE Open Access Journal of Power and Energy

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IEEE Open Access Journal of Power and Energy 2025年 12卷 270-283页

作者： Wang, Pengya Pan, Li He, Guannan Li, Gengyin Song, Jie Zhou, Ming Wang, Jianxiao State Grid Dezhou Power Supply Company Shandong Dezhou253000 China The Chinese University of Hon g Kong School of Science and Engineering Guangdong Shenzhen518000 China Peking University College of Engineering Department of Industrial Engineering and Management Beijing100871 China North China Electric Power University State Key Laboratory of Alternate Electrical Power System With Renewable Energy Sources Beijing102206 China Peking University National Engineering Laboratory for Big Data Analysis and Applications Beijing100871 China

The dual challenges of energy crises and waste management have spurred interest in a circular economy, where biomass, valued for its carbon neutrality, is crucial. Remote areas, rich in biomass, are also becoming hubs for data center (DC) construction. Despite DCs’ low energy efficiency and production of low-grade waste heat, recovering this heat offers a promising path toward a circular economy. There are few systematic studies on the relationships among DC energy supply, waste heat generation, and renewable energy resources. In this study, we formulate day-ahead, real-time optimal scheduling strategies to provide electricity, heat, and gas using a complementary photovoltaic-biomass system. The biogas production process requires heat to promote the anaerobic reaction, and the adaptation temperature of anaerobic bacteria matches the low-quality waste heat generated from of the DC. We realize a circular economy by coupling a DC and a renewable energy system by directly using the waste heat from the DC and by using the queuing theory of the DC’s delay tolerance workload for partial load response. Moreover, the nonlinearity in the process is linearized by the least squares method. Actual data calculations show that the introduction of biogas can result in a fully renewable energy supply. Based on specific configurations—including a 350 kW PV system, 450 kWh BSS, 250 kW CHP unit, and an AD operating at 20°C to 45°C—the system is tested under 0% and 50% carbon emission scenarios. The DC workload combines delay-tolerant and delay-sensitive tasks, enabling flexible scheduling for energy and heat optimization, the power usage effectiveness (PUE) of the DC decreases from 1.73 to 1.24, operating expenses decrease by 36.06%, and system energy consumption decreases by 44.6%. © 2020 IEEE.

关键词： Waste heat utilization

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