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40th IEEE International Conference on Data Engineering, ICDE 2024

作者： Zhang, Qifan Yao, Junjie Yang, Yuquan Shi, Yizhou Gao, Wei Wang, Xiaoling School of Computer Science and Technology East China Normal University China Software Engineering Institute East China Normal University China Shanghai Key Laboratory of Trustworthy Computing China University of Massachusetts Department of Chemistry Boston United States University of Michigan Ann Arbor United States

ISBN: (纸本)9798350317152

Molecule generation is a critical process in the fields of drug discovery and materials science. Recently, generative models based on normalizing flows have demonstrated significant potential in this domain. These models are particularly suited for handling the symmetrical and complex chemical structures often encountered in molecular datasets. Despite their promising nature, normalizing flow-based models for molecule generation face considerable challenges. The complexity of molecule representation, the rigorous demands of optimization, and the scarcity of training labels in molecular datasets contribute to these difficulties. Additionally, adequately and comprehensively learning the distribution of molecular datasets remains a formidable task. In this paper, we delve into the intricate entry-wise modules in vanilla flows, introducing an effective variation of flow-based models. Our proposed approach innovatively encapsulates affine coupling transformations within normalizing flows. Furthermore, we deconstruct existing invertible flow models, integrating them with newly developed entry-wise transformations. Our experimental studies demonstrate that these proposed entry-wise modules, when incorporated into standard flow-based models, surpass other generative models in performance on various representative datasets and generation tasks. Notably, in the context of low-resourced molecular graph generation, our model achieves remarkable performance compared to its counterparts. © 2024 IEEE.

关键词： Complex networks

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Transfer learning enhanced graph neural network for aldehyde oxidase metabolism prediction and its experimental application

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Acta Pharmaceutica Sinica B 2024年第2期14卷 623-634页

作者： Jiacheng Xiong Rongrong Cui Zhaojun Li Wei Zhang Runze Zhang Zunyun Fu Xiaohong Liu Zhenghao Li Kaixian Chen Mingyue Zheng Drug Discovery and Design Center State Key Laboratory of Drug ResearchShanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China University of Chinese Academy of Sciences Beijing 100049China College of Computer and Information Engineering Dezhou UniversityDezhou 253023China AI Department Suzhou Alphama Biotechnology Co.Ltd.Suzhou 215000China Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and TechnologyShanghaiTech UniversityShanghai 200031China State Key Laboratory of Pharmaceutical Biotechnology Nanjing UniversityNanjing 210023China

Aldehyde oxidase(AOX)is a molybdoenzyme that is primarily expressed in the liver and is involved in the metabolism of drugs and other ***-mediated metabolism can result in unexpected outcomes,such as the production of toxic metabolites and high metabolic clearance,which can lead to the clinical failure of novel therapeutic *** models can assist medicinal chemists in rapidly evaluating the AOX metabolic risk of compounds during the early phases of drug discovery and provide valuable clues for manipulating AOX-mediated metabolism *** this study,we developed a novel graph neural network called AOMP for predicting AOX-mediated *** integrated the tasks of metabolic substrate/non-substrate classification and metabolic site prediction,while utilizing transfer learning from 13C nuclear magnetic resonance data to enhance its performance on both *** significantly outperformed the benchmark methods in both cross-validation and external *** AOMP,we systematically assessed the AOX-mediated metabolism of common fragments in kinase inhibitors and successfully identified four new scaffolds with AOX metabolism liability,which were validated through in vitro ***,for the convenience of the community,we established the first online service for AOX metabolism prediction based on AOMP,which is freely available at https://***.

关键词： Drugmetabolism Aldehyde oxidase Transferlearning Graph neural network Kinase inhibitor

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The ABLoTS Approach for Bug Localization: is it replicable and generalizable?

The ABLoTS Approach for Bug Localization: is it replicable a...

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International Mining software Repositories, MSR

作者： Feifei Niu Christoph Mayr-Dorn Wesley K. G. Assunção LiGuo Huang Jidong Ge Bin Luo Alexander Egyed State Key Laboratory for Novel Software Technology Nanjing University Nanjing China Institute for Software Systems Engineering Johannes Kepler University Linz Austria Department of Computer Science and Engineering Southern Methodist University Dallas Texas USA

Bug localization is the task of recommending source code locations (typically files) that probably contain the cause of a bug and hence need to be changed to fix the bug. Along these lines, information retrieval-based bug localization (IRBL) approaches have been adopted, which identify the most bug-prone files from the source code space. In current practice, a series of state-of-the-art IRBL techniques leverage the combination of different components, e.g., similar reports, version history, code structure, to achieve better performance. ABLoTS is a recently proposed approach with the core component, TraceScore, that utilizes requirements and traceability information between different issue reports, i.e., feature requests and bug reports, to identify buggy source code snippets with promising results. To evaluate the accuracy of these results and obtain additional insights into the practical applicability of ABLoTS, supporting of future more efficient and rapid replication and comparison, we conducted a replication study of this approach with the original data set and also on an extended data set. The extended data set includes 16 more projects comprising 25,893 bug reports and corresponding source code commits. While we find that the TraceScore component as the core of ABLoTS produces comparable results with the extended data set, we also find that the ABLoTS approach no longer achieves promising results, due to an overlooked side effect of incorrectly choosing a cut-off date that led to training data leaking into test data with significant effects on performance.

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A Heuristic-based Dynamic Scheduling and Routing Method for Industrial TSN Networks

A Heuristic-based Dynamic Scheduling and Routing Method for ...

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IEEE International Conference on Cyber Security and Cloud Computing (CSCloud)

作者： Honglong Chen Mindong Liu Jing Huang Zhiling Zheng Weihong Huang Yufeng Xiao School of Computer Science and Engineering Hunan University of Science and Technology Hunan Key Laboratory for Service Computing and Novel Software Technology Xiangtan China Information Center Hunan Industry Polytechnic Changsha China

In the industrial environment, machines often need to reflect the anomaly detection results to the total control center in time, and the general industrial network can not achieve high real-time. In order to solve such challenges, a set of protocol standards developed by IEEE802.1 working group, namely Time-sensitive Networking (TSN), has been introduced into industrial networks. TSN can provide high real-time and reliability for data transmission, where the reliability is achieved by Frame duplication and Frame Elimination (FRER). In the realization process of FRER, it is necessary to determine the source node, destination node, and multiple disjoint paths to transmit redundant data. However, the transmission of these redundant traffic may result in the delay of other flows, and then affects the user experience. Therefore, it is very important to choose excellent redundant traffic paths to ensure reliability and reduce the impact on other flows. In the existing research, there are many dynamic scheduling and routing heuristics to determine the path, but they do not consider the influence of the location of the source node on the whole route scheduling. This paper proposes an improved dynamic scheduling and routing heuristic method, which takes the source node into account in the routing selection. In the flow test experiments of different magnitudes, it is found that the total delay of all flows is reduced by 1.4%-4.5% under the same magnitude of schedulability compared with Ant Colony Optimization.

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Holographic Integrated Data and Energy Transfer

arXiv

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arXiv 2024年

作者： Huang, Qingxiao Hu, Jie Zhao, Yizhe Yang, Kun School of Information and Communication Engineering University of Electronic Science and Technology of China Chengdu611731 China State Key Laboratory of Novel Software Technology Nanjing University Nanjing210008 China Suzhou215163 China School of Computer Science and Electronic Engineering University of Essex United Kingdom

Thanks to the application of metamaterials, holographic multiple-input multiple-output (H-MIMO) is expected to achieve a higher spatial diversity gain by enabling the ability to generate any current distribution on the surface. With the aid of electromagnetic (EM) manipulation capability of H-MIMO, integrated data and energy transfer (IDET) system can fully exploits the EM channel to realize energy focusing and eliminate inter-user interference, which yields the concept of holographic IDET (H-IDET). In this paper, we invetigate the beamforming designs for H-IDET systems, where the sum-rate of data users (DUs) are maximized by guaranteeing the energy harvesting requirements of energy users (EUs). In order to solve the non-convex functional programming, a block coordinate descent (BCD) based scheme is proposed, wherein the Fourier transform and the equivalence between the signal-to-interference-plus-noise ratio (SINR) and the mean-square error (MSE) are also conceived, followed by the successive convex approximation (SCA) and an initialization scheme to enhance robustness. Numerical results illustrate that our proposed H-IDET scheme outperforms benchmark schemes, especially the one adopting traditional discrete antennas. Besides, the near-field focusing using EM channel model achieves better performance compared to that using the traditional channel model, especially for WET where the EUs are usually close to the transmitter. Copyright © 2024, The Authors. All rights reserved.

关键词： Mean square error

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Fix the Tests: Augmenting LLMs to Repair Test Cases with Static Collector and Neural Reranker

arXiv

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arXiv 2024年

作者： Liu, Jun Yan, Jiwei Xie, Yuanyuan Yan, Jun Zhang, Jian State Key Laboratory of Computer Science Institute of Software Chinese Academy of Sciences China Technology Center of Software Engineering Institute of Software Chinese Academy of Sciences China China School of Intelligent Science and Technology Hangzhou Institute for Advanced Study UCAS China

During software evolution, it is advocated that test code should co-evolve with production code. In real development scenarios, test updating may lag behind production code changing, which may cause compilation failure or bring other troubles. Existing techniques based on pre-trained language models can be directly adopted to repair obsolete tests caused by such unsynchronized code changes, especially syntactic-related ones. However, the lack of task-oriented contextual information affects the repair accuracy on large-scale projects. Starting from an obsolete test, the key challenging task is precisely identifying and constructing Test-Repair-Oriented Contexts (TROCtxs) from the whole repository within a limited token size. In this paper, we propose SYNTER (SYNtactic-breaking-changes-induced TEst Repair), a novel approach based on LLMs to automatically repair obsolete test cases via precise and concise TROCtxs construction. Inspired by developers’ programming practices, we design three types of TROCtx: class context, usage context, and environment context. Given an obsolete test case to repair, SYNTER firstly collects the related code information for each type of TROCtx through static analysis techniques automatically. Then, it generates reranking queries to identify the most relevant TROCtxs, which will be taken as the repair-required key contexts and be input to the large language model for the final test repair. To evaluate the effectiveness of SYNTER, we construct a benchmark dataset that contains a set of obsolete tests caused by syntactic breaking changes. The experimental results show that SYNTER outperforms baseline approaches both on textual- and intent-matching metrics. With the augmentation of constructed TROCtxs, hallucinations are reduced by 57.1%. © 2024, CC BY.

关键词： software testing

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Deep Spatio-Temporal Decision Fusion Network for Facial Expression Recognition 1

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4th International Conference on Machine Learning for Cyber Security, ML4CS 2022

作者： Chen, Xuanchi Yang, Heng Zhang, Xia Zheng, Xiangwei Li, Wei School of Information Science and Engineering Shandong Normal University Jinan China Shandong Provincial Key Laboratory for Distributed Computer Software Novel Technology Jinan China Internet Diagnosis and Treatment Center Taian City Central Hospital Taian China Shandong Normal University Library Shandong Normal University Jinan China

ISBN: (数字)9783031201028

ISBN: (纸本)9783031201011

Facial expression recognition (FER) becomes research focus in affective computing, as it already plays an important role in public security application scenarios such as urban safety management and safety driving assistance systems. Modeling the spatiotemporal information of facial expression sequences in a targeted manner, integrating and utilizing them appropriately is challenging. In this paper, a facial expression recognition method based on spatial-temporal decision fusion network (STDFN) is proposed. Firstly, the facial expression sequences are divided into four sub-sequences according to face regions, and BiLSTM are used for each of sub-sequences to extract local temporal features. The local morphological features of facial expressions can be captured in more detail to maximize the utilization of the temporal features of dynamic facial expressions. Then, VGG19 is utilized to extract the shallow spatial features of peak expression frame, and the channel weights of spatial features is assigned by squeeze-and-excitation module to attain the weighted spatial features. This allows valid spatial features to be purposefully retained to avoid overfitting. Finally, temporal features and spatial features are used separately calculating expression classification results. And a decision-level fusion module is designed to fuse the two results to obtain the final FER result. Extensive experimental results demonstrate that on three FER datasets CK+, Oulu-CASIA and MMI, achieves 98.83%, 89.31% and 82.86% accuracy, which proved that STDFN effectively improved the recognition accuracy of FER. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.

关键词： Face recognition

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Generalizable Decision Boundaries: Dualistic Meta-Learning for Open Set Domain Generalization

Generalizable Decision Boundaries: Dualistic Meta-Learning f...

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International Conference on computer Vision (ICCV)

作者： Xiran Wang Jian Zhang Lei Qi Yinghuan Shi Nanjing University State Key Laboratory for Novel Software Technology and National Institute of Healthcare Data Science Nanjing University China Southeast University School of Computer Science and Engineering Southeast University China

Domain generalization (DG) is proposed to deal with the issue of domain shift, which occurs when statistical differences exist between source and target domains. However, most current methods do not account for a common realistic scenario where the source and target domains have different classes. To overcome this deficiency, open set domain generalization (OSDG) then emerges as a more practical setting to recognize unseen classes in unseen domains. An intuitive approach is to use multiple one-vs-all classifiers to define decision boundaries for each class and reject the outliers as unknown. However, the significant class imbalance between positive and negative samples often causes the boundaries biased towards positive ones, resulting in misclassification for known samples in the unseen target domain. In this paper, we propose a novel meta-learning-based framework called dualistic MEta-learning with joint DomaIn-Class matching (MEDIC), which considers gradient matching towards inter-domain and inter-class splits simultaneously to find a generalizable boundary balanced for all tasks. Experimental results demonstrate that MEDIC not only outperforms previous methods in open set scenarios, but also maintains competitive close set generalization ability at the same time. Our code is available at https://***/zzwdx/MEDIC.

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Exploring Flat Minima for Domain Generalization with Large Learning Rates

arXiv

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arXiv 2023年

作者： Zhang, Jian Qi, Lei Shi, Yinghuan Gao, Yang the State Key Laboratory for Novel Software Technology National Institute of Healthcare Data Science Nanjing University Nanjing210023 China The School of Computer Science and Engineering Southeast University Nanjing211189 China

Domain Generalization (DG) aims to generalize to arbitrary unseen domains. A promising approach to improve model generalization in DG is the identification of flat minima. One typical method for this task is SWAD, which involves averaging weights along the training trajectory. However, the success of weight averaging depends on the diversity of weights, which is limited when training with a small learning rate. Instead, we observe that leveraging a large learning rate can simultaneously promote weight diversity and facilitate the identification of flat regions in the loss landscape. However, employing a large learning rate suffers from the convergence problem, which cannot be resolved by simply averaging the training weights. To address this issue, we introduce a training strategy called Lookahead which involves the weight interpolation, instead of average, between fast and slow weights. The fast weight explores the weight space with a large learning rate, which is not converged while the slow weight interpolates with it to ensure the convergence. Besides, weight interpolation also helps identify flat minima by implicitly optimizing the local entropy loss that measures flatness. To further prevent overfitting during training, we propose two variants to regularize the training weight with weighted averaged weight or with accumulated history weight. Taking advantage of this new perspective, our methods achieve state-of-the-art performance on both classification and semantic segmentation domain generalization benchmarks. The code is available at https://***/koncle/DG-with-Large-LR. Copyright © 2023, The Authors. All rights reserved.

关键词： Interpolation

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A Service-Enhanced Task Offloading Method in MEC-Enabled IoV Networks 19

A Service-Enhanced Task Offloading Method in MEC-Enabled IoV...

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2022 IEEE SmartWorld, 19th IEEE International Conference on Ubiquitous Intelligence and Computing, 2022 IEEE International Conference on Autonomous and Trusted Vehicles Conference, 22nd IEEE International Conference on Scalable Computing and Communications, 2022 IEEE International Conference on Digital Twin, 8th IEEE International Conference on Privacy Computing and 2022 IEEE International Conference on Metaverse, SmartWorld/UIC/ATC/ScalCom/DigitalTwin/PriComp/Metaverse 2022

作者： Zhao, Bohai Peng, Kai Leung, Victor C.M. Xia, Yunni Huaqiao University College of Engineering Quanzhou China Nanjing University State Key Lab. for Novel Software Technology Nanjing China Shenzhen University School of Computer Science and Software Engineering Shenzhen China The University of British Columbia Department of Electrical and Computer Engineering Vancouver Canada Chongqing University School of Computers Chongqing China

ISBN: (纸本)9798350346558

To facilitate the evolution from independent transportation means to vehicle-to-infrastructure communications, traditional vehicle-to-vehicle (V2V) technologies are growing to a more advanced and generalized paradigm, i.e., the Internet of Vehicles (IoV). This paradigm has stimulated ever-increasing calling for more capabilities and intelligence for vehicles to foster the potential of supporting a plethora of emerging applications and ubiquitous automotive network access. Combining caching-aided communication and edge computing has been expected to be an advantageous framework to cope with the surging requirements for timely data processing and storage from intelligent IoV applications. In light of the delay restriction and the heterogeneity of edge service nodes (ESNs), we study the service-enhanced problem in edge-enabled IoV networks by configuring proactive service caching. Specifically, based on task scale and relational restrictions, we design an adaptive non-linear caching probability mapping function and further propose a proactive service-enhanced task offloading method in edge-enabled IoV networks named SEOEV. Performance evaluation demonstrates that SEOEV efficiently reduces task processing overhead in comparison to other comparative computing migration approaches. © 2022 IEEE.

关键词： Multiobjective optimization

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