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39th Annual AAAI Conference on Artificial Intelligence, AAAI 2025

作者： Xie, Wei Jiang, Haobo Zhu, Yun Qian, Jianjun Xie, Jin PCA Lab School of Computer Science and Engineering Nanjing University of Science and Technology Nanjing China Nanyang Technological University Singapore State Key Laboratory for Novel Software Technology Nanjing University Nanjing China School of Intelligence Science and Technology Nanjing University Suzhou China

ISBN: (纸本)157735897X

Learning discriminative state representations of agents, encompassing the spatial layout and temporal pose trajectory, is essential for effective navigation decisions. However, existing approaches often rely on simplistic plain networks for navigation information fusion, overlooking the complex long-range dependencies across spatio-temporal cues, which leads to suboptimal state perception and potential decision failures. In this paper, we introduce NaviFormer, an effective encoder-decoder navigation transformer, to aggregate discriminative spatio-temporal context information for object navigation. Our navigation encoder not only encodes spatial layouts and temporal agent poses but also innovatively constructs and encodes a passable frontier map, enriching the original state encoding with cues of potential exploration regions. Furthermore, our navigation decoder employs spatio-temporal self-attention and cross-attention mechanisms to model the dependencies among spatial layout encoding, temporal pose encoding, and passable frontier encoding, thereby facilitating comprehensive contextual state feature aggregation. Finally, we leverage these learned spatio-temporal contextual state representations for PPO-based navigation decisions. Extensive experiments on the Gibson, Habitat-Matterport3D (HM3D) and Matterport3D (MP3D) datasets demonstrate the superiority of our approach. Copyright © 2025, Association for the Advancement of Artificial Intelligence (***). All rights reserved.

关键词： Network coding

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How to Train Your Neural Network for Molecular Structure Generation from Mass Spectra?

How to Train Your Neural Network for Molecular Structure Gen...

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IEEE International Conference on Bioinformatics and Biomedicine (BIBM)

作者： Kai Zhao Yanmin Liu Longyang Dian Shiwei Sun Xuefeng Cui School of Computer Science and Technology Shandong University Qingdao China State Key Laboratory of Microbial Technology Shandong University Qingdao China Key Lab of Intelligent Information Processing Institute of Computing Technology Chinese Academy of Sciences Beijing China

ISBN: (数字)9798350386226

ISBN: (纸本)9798350386233

Mass spectrometry serves as a pivotal tool for the analysis of small molecules through an examination of their mass-to-charge ratios. Recent advancements in deep learning have markedly enhanced the analysis of mass spectrometric data, facilitating the prediction of novel small molecule structures without the necessity of extensive databases. Nonetheless, the paucity of annotated datasets impedes the efficacious training of molecular generation models predicated on MS 2 spectra. To mitigate this limitation, we introduce ctMSNovelist, an avant-garde method that amalgamates pre-training, fine-tuning, and co-training techniques to construct a more precise model for the generation of molecular structures from tandem mass spectrometry data. This novel approach augments both the training regimen and the predictive accuracy of the MSNovelist model, thereby surmounting the obstacle of limited data. The methodology commences with the pretraining of a Variational Autoencoder (VAE) to generate molecular fingerprints derived from SMILES strings. Subsequently, it undergoes fine-tuning to emulate noisy fingerprints originating from mass spectrometry (MS) data. Concurrently, MSNovelist is co-trained utilizing these simulated fingerprints, inclusive of the highly noisy variants produced in the early stages of VAE training. The incorporation of a substantial volume of noisy data serves to enhance model accuracy and avert overfitting. We evaluated ctMSNovelist using the GNPS dataset and attained a SMILES prediction accuracy of 48.8%, representing a 4.1% enhancement over MSNovelist. It is pertinent to note that the sole distinction between ctMSNovelist and MSNovelist in this experiment was the training process. The code and models are publicly available at https://***/xfcui/ctMSNovelist.

关键词： Training Solid modeling Accuracy Biological system modeling Fingerprint recognition Predictive models Mass spectroscopy Data models Noise measurement Overfitting

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Deep Representation Learning for Electron Ionization Mass Spectra Retrieval

Deep Representation Learning for Electron Ionization Mass Sp...

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IEEE International Conference on Bioinformatics and Biomedicine (BIBM)

作者： Shibo Liu Xuan Zhang Anlei Jiao Shiwei Sun Longyang Dian Xuefeng Cui School of Computer Science and Technology Shandong University Qingdao China Key Lab of Intelligent Information Processing Institute of Computing Technology Chinese Academy of Sciences Beijing China State Key Laboratory of Microbial Technology Shandong University Qingdao China

ISBN: (数字)9798350386226

ISBN: (纸本)9798350386233

The task of retrieving and analyzing mass spectra is indispensable for the identification of compounds in mass spectrometry (MS). This methodology is of critical importance as it enables researchers to correlate observed spectra with established databases, thereby precisely determining the chemical composition of samples. The primary challenges to its efficacy lie in optimizing the balance between retrieval accuracy and processing speed. Empirical studies have demonstrated that by converting mass spectra into embeddings via deep learning, it is possible to achieve both high accuracy and speed in retrieval. Nevertheless, there are complex challenges associated with employing deep learning for spectral embedding, particularly within the domain of electron ionization mass spectrometry (EI-MS). In this paper, we introduce a novel representation learning technique termed EI-MS2VEC for EI-MS retrieval. Our spectrum retrieval methodology surpasses current state-of-the-art techniques such as FastEI. For the in-silico library, we attain hit rate@1 and hit rate@10 of 43.6% and 84.5%, respectively, compared to FastEI’s 36.7% and 80.4%. Moreover, our retrieval approach operates with an order of magnitude greater speed than FastEI. The source code is available on Github (https://***/xfcui/EI-MS2VEC).

关键词： Representation learning Deep learning Accuracy Databases Source coding Ionization Predictive models Mass spectroscopy Electrons Software development management

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DAPO-QAOA: An algorithm for solving combinatorial optimization problems by dynamically constructing phase operators

arXiv

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arXiv 2025年

作者： Wang, Yukun Li, ZeYang Wan, Linchun Beijing Key Laboratory of Petroleum Data Mining China University of Petroleum Beijing102249 China State Key Lab of Processors Institute of Computing Technology CAS Beijing100190 China School of Computer and Information Science Southwest University Chongqing400715 China

The Quantum Approximate Optimization Algorithm (QAOA) is a well-known hybrid quantum-classical algorithm for combinatorial optimization problems. Improving QAOA involves enhancing its approximation ratio while addressing practical constraints of Noisy Intermediate Scale Quantum (NISQ) devices, such as minimizing the number of two-qubit gates and reducing circuit depth. Although existing research has optimized designs for phase and mixer operators to improve performance, challenges remain, particularly concerning the excessive use of two-qubit gates in the construction of phase operators. To address these issues, we introduce a Dynamic Adaptive Phase Operator (DAPO) algorithm, which dynamically constructs phase operators based on the output of previous layers and neighborhood search approach, optimizing the problem Hamiltonian more efficiently. By using solutions generated by QAOA itself to simplify the problem Hamiltonian at each layer, the algorithm captures the problem’s structural properties more effectively, progressively steering the solution closer to the optimal target. Experimental results on MaxCut and NAE3SAT problems show that DAPO achieves higher approximation ratios and significantly reduces two-qubit RZZ gates, especially in dense graphs. Compared to vanilla QAOA, DAPO uses only 66% of RZZ gates at the same depth while delivering better results, demonstrating its potential for efficient combinatorial optimization in the NISQ era. © 2025, CC BY.

关键词： Hamiltonians

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Proving Cypher Query Equivalence

arXiv

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arXiv 2025年

作者： Tang, Lei Dou, Wensheng Zheng, Yingying Xu, Lijie Wang, Wei Wei, Jun Huang, Tao Key Lab of System Software State Key Laboratory of Computer Science Institute of Software Chinese Academy of Sciences China University of Chinese Academy of Sciences Beijing China University of Chinese Academy of Sciences Nanjing China Nanjing Institute of Software Technology China

Graph database systems store graph data as nodes and relationships, and utilize graph query languages (e.g., Cypher) for efficiently querying graph data. Proving the equivalence of graph queries is an important foundation for optimizing graph query performance, ensuring graph query reliability, etc. Although researchers have proposed many SQL query equivalence provers for relational database systems, these provers cannot be directly applied to prove the equivalence of graph queries. The difficulty lies in the fact that graph query languages (e.g., Cypher) adopt significantly different data models (property graph model vs. relational model) and query patterns (graph pattern matching vs. tabular tuple calculus) from SQL. In this paper, we propose GraphQE, an automated prover to determine whether two Cypher queries are semantically equivalent. We design a U-semiring based Cypher algebraic representation to model the semantics of Cypher queries. Our Cypher algebraic representation is built on the algebraic structure of unbounded semirings, and can sufficiently express nodes and relationships in property graphs and complex Cypher queries. Then, determining the equivalence of two Cypher queries is transformed into determining the equivalence of the corresponding Cypher algebraic representations, which can be verified by SMT solvers. To evaluate the effectiveness of GraphQE, we construct a dataset consisting of 148 pairs of equivalent Cypher queries. Among them, we have successfully proven 138 pairs of equivalent Cypher queries, demonstrating the effectiveness of GraphQE. © 2025, CC BY.

关键词： Query languages

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Fully-Scalable Massively Parallel Algorithm for k-center with Outliers 39

Fully-Scalable Massively Parallel Algorithm for k-center wit...

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39th Annual AAAI Conference on Artificial Intelligence, AAAI 2025

作者： Wu, Di Feng, Qilong Huang, Junyu Xu, Jinhui Huang, Ziyun Wang, Jianxin School of Computer Science and Engineering Central South University Changsha 410083 China Xiangjiang Laboratory Changsha 410205 China Department of Computer Science and Engineering State University of New York Buffalo NY United States Department of Computer Science and Software Engineering Penn State Erie The Behrend College United States The Hunan Provincial Key Lab of Bioinformatics Central South University Changsha 410083 China

ISBN: (纸本)157735897X

In this paper, we consider the k-center problem with outliers (the (k, z)-center problem) in the context of Massively Parallel Computation (MPC). Existing MPC algorithms for the (k, z)-center problem typically require Ω(k) local space per machine. While this may be feasible when k is small, these algorithms become impractical for large k, where each machine may lack sufficient space for computation. This motivates the study of fully-scalable algorithms with sublinear local space. We propose the first fully-scalable MPC algorithm for the (k, z)-center problem. The main challenge is to design an MPC algorithm that operates with sublinear local space for finding the inliers close to the optimal clustering centers, and ensuring the approximation loss remains bounded. To address this issue, we propose an iterative sampling-based algorithm with sublinear local space in the data size. A key component of our approach is an outliers-removal algorithm that adjusts the sample size in each iteration to select inliers as clustering centers. However, the number of discarded inliers increases with the iteration of the outliers-removal algorithm, making it difficult to bound. To address this, we propose a self-adaptive method that can automatically adjust sample size to account for different data distributions on each machine, ensuring a lower bound on the sampling success probability. With these techniques, we present an O(log^∗ n)approximation MPC algorithm for the (k, z)-center problem in constant-dimensional Euclidean space. The algorithm discards at most (1 + ϵ)z outliers, completing in O(log log n) computation rounds while using Θ(n^δ) local space per machine. © 2025, Association for the Advancement of Artificial Intelligence (***). All rights reserved.

关键词： Clustering algorithms

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Enhancing ASIC Technology Mapping via Parallel Supergate Computing

arXiv

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arXiv 2024年

作者： Cai, Ye Yang, Zonglin Ni, Liwei Xie, Biwei Li, Xingquan College of Computer Science and Software Engineering Shenzhen University Shenzhen China Peng Cheng Laboratory Shenzhen China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing China

With the development of large-scale integrated circuits, electronic design automation (EDA) tools are increasingly emphasizing efficiency, with parallel algorithms becoming a trend. The optimization of delay reduction is a crucial factor for ASIC technology mapping, and supergate technology proves to be an effective method for achieving this in EDA tools flow. However, we have observed that increasing the number of generated supergates can reduce delay, but this comes at the cost of an exponential increase in computation time. In this paper, we propose a parallel supergate computing method that addresses the tradeoff between time-consuming and delay optimization. The proposed method utilizes the input-constrained supergate pattern to parallelly generate the supergate candidates, and then filter the valid supergates as the results. Experiment results show the efficiency of the proposed method, for example, it can attain the improvement of 4× speedup in computation time and 10.1 in delay reduction with 32 threads. Copyright © 2024, The Authors. All rights reserved.

关键词： Efficiency

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Investigation of a complete squeeze-film damping model for MEMS devices

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Microsystems & Nanoengineering 2021年第4期7卷 67-79页

作者： Qianbo Lu Weidong Fang Chen Wang Jian Bai Yuan Yao Jiaxiao Chen Xiang Xu Wei Huang Ningbo Institute of Northwestern Polytechnical University Frontiers Science Center for Flexible Electronics(FSCFE)MIIT Key Laboratory of Flexible Electronics(KLoFE)Shaanxi Key Laboratory of Flexible Electronics(KLoFE)Institute of Flexible Electronics(IFE)Northwestern Polytechnical University710072 Xi'anShaanxiChina College of Optical Science and Engineering State Key Laboratory of Modern Optical InstrumentationZhejiang University310027 HangzhouChina Department of Electrical Engineering and Computer Science University of LiegeLiegeBelgium ESAT-MNS University of Leuven3001 LeuvenBelgium Huazhong University of Science and Technology-Wuhan National Laboratory for Optoelectronics 430074 HubeiChina Huazhong Institute of Electro-Optics-Wuhan National Lab for Optoelectronics 430074 HubeiChina

Dynamic performance has long been critical for micro-electro-mechanical system(MEMS)devices and is significantly affected by *** structural vibration conditions lead to different damping effects,including border and amplitude effects,which represent the effect of gas flowing around a complicated boundary of a moving plate and the effect of a large vibration amplitude,*** models still lack a complete understanding of damping and cannot offer a reasonably good estimate of the damping coefficient for a case with both *** efforts have been undertaken to consider these two effects,yet a complete model has remained *** paper investigates the dynamic performance of vibrated structures via theoretical and numerical methods simultaneously,establishing a complete model in consideration of both effects in which the analytical expression is given,and demonstrates a deviation of at least threefold lower than current studies by simulation and experimental *** complete model is proven to successfully characterize the squeeze-film damping and dynamic performance of oscillators under comprehensive ***,a series of simulation models with different dimensions and vibration statuses are introduced to obtain a quick-calculating factor of the damping coefficient,thus offering a previously unattainable damping design guide for MEMS devices.

关键词： film complete offering

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A Real-time Cutting Model Based on Finite Element and Order Reduction

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computer Systems science & Engineering 2022年第10期43卷 1-15页

作者： Xiaorui Zhang Wenzheng Zhang Wei Sun Hailun Wu Aiguo Song Sunil Kumar Jha Wuxi Research Institute Nanjing University of Information Science&TechnologyWuxi214100China Engineering Research Center of Digital Forensics Ministry of EducationJiangsu Engineering Center of Network MonitoringSchool of Computer and SoftwareNanjing University of Information Science&TechnologyNanjing210044China School of Automation Nanjing University of Information Science&TechnologyNanjing210044China State Key Laboratory of Bioelectronics Jiangsu Key Lab of Remote Measurement and ControlSchool of Instrument Science and EngineeringSoutheast UniversityNanjing210096China IT Fundamentals and Education Technologies Applications University of Information Technology and Management in RzeszowRzeszow Voivodeship100031Poland

Telemedicine plays an important role in Corona Virus Disease 2019(COVID-19).The virtual surgery simulation system,as a key component in telemedicine,requires to compute in ***,this paper proposes a realtime cutting model based on finite element and order reduction method,which improves the computational speed and ensure the real-time *** proposed model uses the finite element model to construct a deformation model of the virtual ***,a model order reduction method combining proper orthogonal decomposition and Galerkin projection is employed to reduce the amount of deformation *** addition,the cutting path is formed according to the collision intersection position of the surgical instrument and the lesion area of the virtual ***,the Bezier curve is adopted to draw the incision outline after the virtual lung has been ***,the simulation system is set up on the PHANTOM OMNI force haptic feedback device to realize the cutting simulation of the virtual *** results show that the proposed model can enhance the real-time performance of telemedicine,reduce the complexity of the cutting simulation and make the incision smoother and more natural.

关键词： Virtual surgery cutting model finite element model model order reduction Bezier curve

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Reducing power grid cascading failure propagation by minimizing algebraic connectivity in edge addition

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Frontiers of Information Technology & Electronic Engineering 2022年第3期23卷 382-397页

作者： Supaporn LONAPALAWONG Jiangzhe YAN Jiayu LI Deshi YE Wei CHEN Yong TANG Yanhao HUANG Can WANG State Key Lab of CAD&CG Zhejiang UniversityHangzhou 310058China College of Computer Science and Technology Zhejiang UniversityHangzhou 310058China School of Mathematical Science Zhejiang UniversityHangzhou 310058China State Key Laboratory of Power Grid Safety and Energy Conservation China Electric Power Research InstituteBeijing 100192China

Analyzing network robustness under various circumstances is generally regarded as a challenging *** against failure is one of the essential properties of large-scale dynamic network systems such as power grids,transportation systems,communication systems,and computer *** to the network diversity and complexity,many topological features have been proposed to capture specific system *** power grids,a popular process for improving a network’s structural robustness is via the topology ***,most of existing methods focus on localized network metrics,such as node connectivity and edge connectivity,which do not encompass a global perspective of cascading propagation in a power *** this paper,we use an informative global metric algebraic connectivity because it is sensitive to the connectedness in a broader spectrum of *** process involves decreasing the average propagation in a power grid by minimizing the increase in its algebraic *** propose a topology-based greedy strategy to optimize the robustness of the power *** evaluate the network robustness,we calculate the average propagation using MAtcaSC to simulate cascading line outages in power *** results illustrate that our proposed method outperforms existing techniques.

关键词： Network robustness Cascading failure Average propagation Algebraic connectivity Power grid

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