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Machine Learning-Based Methods for Materials Inverse Design: A Review

computers, Materials & Continua 2025年第2期82卷 1463-1492页

作者： Yingli Liu Yuting Cui Haihe Zhou Sheng Lei Haibin Yuan Tao Shen Jiancheng Yin Faculty of Information Engineering and Automation Kunming University of Science and TechnologyKunming650093China Yunnan Key Laboratory of Computer Technologies Application Kunming University of Science and TechnologyKunming650500China Yunnan Tin Company Limited Tin Industry Branch Gejiu661000China Faculty of Materials Science and Engineering Kunming University of Science and TechnologyKunming650093China

Finding materials with specific properties is a hot topic in materials *** materials design relies on empirical and trial-and-error methods,requiring extensive experiments and time,resulting in high *** the development of physics,statistics,computer science,and other fields,machine learning offers opportunities for systematically discovering new *** through machine learning-based inverse design,machine learning algorithms analyze the mapping relationships between materials and their properties to find materials with desired *** paper first outlines the basic concepts of materials inverse design and the challenges faced by machine learning-based approaches to materials inverse ***,three main inverse design methods—exploration-based,model-based,and optimization-based—are analyzed in the context of different application ***,the applications of inverse design methods in alloys,optical materials,and acoustic materials are elaborated on,and the prospects for materials inverse design are *** authors hope to accelerate the discovery of new materials and provide new possibilities for advancing materials science and innovative design methods.

关键词： Materials inverse design machine learning target properties deep learning new materials discovery

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Coordinated Operation of Virtual Coupling High-Speed Trains Under a Novel Sequential Model Predictive Control Framework

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无人系统（英文） 2024年第2期12卷 359-373页

作者： Weiqi Bai Zixuan Zhang Xingtang Wu Yizhan Xiong Hairong Dong School of Automation Science and Electronic Engineering Beihang UniversityBeijing 100191P.R.China State Key Laboratory of Rail Traffic Control and Safety Beijing Jiaotong UniversityBeijingP.R.China School of Control and Computer Engineering North China Electric Power UniversityBeijingP.R.China

This paper deals with the coordinated control problem of the multiple high-speeds operating under the virtual coupling mode with special consideration of the coupled safety inter-train distance constraints and other independent constraints affecting train ***-ering the inertial lag phenomenon within longitudinal dynamics,this study employs a third-order nonlinear control model to characterize train *** cope with the intricate running constraints explicitly,a centralized constrained model predictive(MPC)control problem is formulated for the regulation of the *** the framework of sequential solving approach,a novel distributed model predictive control(DMPC)algorithm is designed based on a distributed train running information exchange *** algorithm decomposes the centralized MPC problem into a sequence of local problems,allowing for sequential computation and meeting the real-time control ***,the algorithm mitigates solution conservatism arising from the distributed optimization mechanism by accounting for potential hypothetical control policies among a train's topological neighbors when designing its control *** feasibility and effectiveness of the proposed results are rigorously confirmed through theoretical analysis and illustrated by numerical experiment results.

关键词： Coordinated control multiple high-speed trains distributed model predictive control

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Social Force Embedded Mixed Graph Convolutional Network for Multi-Class Trajectory Prediction

IEEE Transactions on Intelligent Vehicles

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IEEE Transactions on Intelligent Vehicles 2024年第9期9卷 5571-5580页

作者： Du, Quancheng Wang, Xiao Yin, Shouguo Li, Lingxi Ning, Huansheng University of Science and Technology Beijing School of Computer and Communication Engineering Beijing100083 China Anhui University School of Artificial Intelligence Hefei230031 China Chinese Academy of Sciences State Key Laboratory for Management and Control of Complex Systems Institute of Automation Beijing100190 China Indiana University-Purdue University Indianapolis School of Electrical and Computer Engineering IndianapolisIN46202 United States

Accurate prediction of agent motion trajectories is crucial for ensuring the safety and reliability of autonomous driving systems. Current research predominantly focuses on traditional deep learning methods, including convolutional neural networks (CNNs) and recurrent neural networks (RNNs), which use relative distances to predict the trajectories of a single class of agents. However, in complex traffic scenarios, the motion behaviors of diverse traffic participants exhibit highly stochastic. Sole reliance on relative distances may not sufficiently capture nuanced interaction patterns between different classes of road users. To address this challenge, we propose a novel multi-class trajectory prediction method named the social force embedded mixed graph convolutional network (SFEM-GCN). SFEM-GCN comprises three graph topologies: the semantic graph (SG), position graph (PG), and velocity graph (VG). These graphs encode various social force relationships among different classes of agents in complex scenes. Specifically, SG utilizes one-hot encoding of agent-class information to guide the construction of graph adjacency matrices based on semantic information. PG and VG create adjacency matrices to capture motion interaction relationships between different classes of agents. These graph structures are then integrated into a mixed graph, where learning is conducted using a spatio-temporal graph convolutional neural network (ST-GCNN). To further enhance prediction performance, we adopt temporal convolutional networks (TCNs) to generate the predicted trajectory with fewer parameters. Extensive experiments on the widely recognized open-source dataset demonstrate that SFEM-GCN surpasses state-of-the-art methods in terms of accuracy and robustness. © 2016 IEEE.

关键词： Recurrent neural networks

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Hemodynamic Analysis and Diagnosis Based on Multi-Deep Learning Models

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Fluid Dynamics & Materials Processing 2023年第6期19卷 1369-1383页

作者： Xing Deng Feipeng Da Haijian Shao School of Automation Key Laboratory of Measurement and Control for CSEMinistry of EducationSoutheast UniversityNanjing210096China School of Computer Jiangsu University of Science and TechnologyZhenjiang212003China Department of Electrical and Computer Engineering University of NevadaLas Vegas89154USA

This study employs nine distinct deep learning models to categorize 12,444 blood cell images and automatically extract from them relevant information with an accuracy that is beyond that achievable with traditional *** work is intended to improve current methods for the assessment of human health through measurement of the distribution of four types of blood cells,namely,eosinophils,neutrophils,monocytes,and lymphocytes,known for their relationship with human body damage,inflammatory regions,and organ illnesses,in particular,and with the health of the immune system and other hazards,such as cardiovascular disease or infections,more in *** results of the experiments show that the deep learning models can automatically extract features from the blood cell images and properly classify them with an accuracy of 98%,97%,and 89%,respectively,with regard to the training,verification,and testing of the corresponding datasets.

关键词： Blood cell analysis deep learning models classification-detection

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CNN-Based Broad Learning for Cross-Domain Emotion Classification

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Tsinghua Science and Technology 2023年第2期28卷 360-369页

作者： Rong Zeng Hongzhan Liu Sancheng Peng Lihong Cao Aimin Yang Chengqing Zong Guodong Zhou Guangdong Provincial Key Laboratory of Nanophotonic Functional Materials and Devices South China Normal UniversityGuangzhou 511400China Laboratory of Language Engineering and Computing Guangdong University of Foreign StudiesGuangzhou 510006China School of Computer Science and Intelligence Education Lingnan Normal UniversityGuangzhou 510006China National Laboratory of Pattern Recognition Institute of AutomationChinese Academy of SciencesBeijing 100190China School of Computer Science and Technology Soochow UniversitySuzhou 215031China

Cross-domain emotion classification aims to leverage useful information in a source domain to help predict emotion polarity in a target domain in a unsupervised or semi-supervised *** to the domain discrepancy,an emotion classifier trained on source domain may not work well on target *** researchers have focused on traditional cross-domain sentiment classification,which is coarse-grained emotion ***,the problem of emotion classification for cross-domain is rarely *** this paper,we propose a method,called convolutional neural network(CNN)based broad learning,for cross-domain emotion classification by combining the strength of CNN and broad *** first utilized CNN to extract domain-invariant and domain-specific features simultaneously,so as to train two more efficient classifiers by employing broad ***,to take advantage of these two classifiers,we designed a co-training model to boost together for ***,we conducted comparative experiments on four datasets for verifying the effectiveness of our proposed *** experimental results show that the proposed method can improve the performance of emotion classification more effectively than those baseline methods.

关键词： cross-domain emotion classification CNN broad learning classifier co-training

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Extinction Chains Reveal Intermediate Phases Between the Safety and Collapse in Mutualistic Ecosystems

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engineering 2024年第12期43卷 89-98页

作者： Guangwei Wang Xueming Liu Ying Xiao Ye Yuan Linqiang Pan Xiaohong Guan Jianxi Gao Hai-Tao Zhang The MOE Engineering Research Center of Autonomous Intelligent Unmanned Systems State Key Laboratory of Digital Manufacturing Equipment and TechnologySchool of Artificial Intelligence and AutomationHuazhong University of Science and TechnologyWuhan 430074China Guangdong HUST Industrial Technology Research Institute Huazhong University of Science and TechnologyDongguan 523808China Guangdong Provincial Engineering Technology Center of Autonomous Unmanned Vessels Dongguan 523808China MOE Key Laboratory of Intelligent Networks and Network Security&State Key Laboratory of Manufacturing Systems Xi’an Jiaotong UniversityXi’an 710049China Tsinghua National Laboratory of Information Science and Technology Department of AutomationTsinghua UniversityBeijing 100084China Department of Computer Science Rensselaer Polytechnic InstituteTroyNY 12180USA

Ecosystems are undergoing unprecedented persistent deterioration due to unsustainable anthropogenic human activities,such as overfishing and deforestation,and the effects of such damage on ecological stability are *** recent advances in experimental and theoretical studies on regime shifts and tipping points,theoretical tools for understanding the extinction chain,which is the sequence of species extinctions resulting from overexploitation,are still lacking,especially for large-scale nonlinear networked *** this study,we developed a mathematical tool to predict regime shifts and extinction chains in ecosystems under multiple exploitation situations and verified it in 26 real-world mutualistic networks of various sizes and *** discovered five phases during the exploitation process:safe,partial extinction,bistable,tristable,and collapse,which enabled the optimal design of restoration strategies for degraded or collapsed *** validated our approach using a 20-year dataset from an eelgrass restoration ***,we also found a specific region in the diagram spanning exploitation rates and competition intensities,where exploiting more species helps increase *** computational tool provides insights into harvesting,fishing,exploitation,or deforestation plans while conserving or restoring the biodiversity of mutualistic ecosystems.

关键词： Complex system Network science Overexploitation Regime shift Metastability

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Dual Branch PnP Based Network for Monocular 6D Pose Estimation

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Intelligent automation & Soft Computing 2023年第6期36卷 3243-3256页

作者： Jia-Yu Liang Hong-Bo Zhang Qing Lei Ji-Xiang Du Tian-Liang Lin Department of Computer Science and Technology Huaqiao UniversityXiamen361000China Xiamen Key Laboratory of Computer Vision and Pattern Recognition Huaqiao UniversityXiamen361000China Fujian Key Laboratory of Big Data Intelligence and Security Huaqiao UniversityXiamen361000China College of Mechanical Engineering and Automation Xiamen361000China

Monocular 6D pose estimation is a functional task in the field of com-puter vision and *** recent years,2D-3D correspondence-based methods have achieved improved performance in multiview and depth data-based ***,for monocular 6D pose estimation,these methods are affected by the prediction results of the 2D-3D correspondences and the robustness of the per-spective-n-point(PnP)*** is still a difference in the distance from the expected estimation *** obtain a more effective feature representation result,edge enhancement is proposed to increase the shape information of the object by analyzing the influence of inaccurate 2D-3D matching on 6D pose regression and comparing the effectiveness of the intermediate ***,although the transformation matrix is composed of rotation and translation matrices from 3D model points to 2D pixel points,the two variables are essentially different and the same network cannot be used for both variables in the regression ***,to improve the effectiveness of the PnP algo-rithm,this paper designs a dual-branch PnP network to predict rotation and trans-lation ***,the proposed method is verified on the public LM,LM-O and YCB-Video *** ADD(S)values of the proposed method are 94.2 and 62.84 on the LM and LM-O datasets,*** AUC of ADD(-S)value on YCB-Video is *** experimental results show that the performance of the proposed method is superior to that of similar methods.

关键词： 6D pose monocular RGB edge enhancement dual-branch PnP 2D-3D correspondence

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Data-Driven Human-Robot Interaction Without Velocity Measurement Using Off-Policy Reinforcement Learning

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IEEE/CAA Journal of Automatica Sinica 2022年第1期9卷 47-63页

作者： Yongliang Yang Zihao Ding Rui Wang Hamidreza Modares Donald C.Wunsch Key Laboratory of Knowledge Automation for Industrial Processes Ministry of Education School of Automation&Electrical EngineeringUniversity of Science and Technology BeijingBeijing 100083China School of Automation Beijng Institute TechnologyBeijing 100081China State Key Laboratory of Management and Control for Complex Systems Institute of AutomationChinese Academy of SciencesBeijing 100190China Mechanical Engineering Department Michigan State UniversityEast LansingMI 48824 USA Department of Electrical&Computer Engineering Missouri University of Science&TechnologyRollaMO 65401 USA

In this paper,we present a novel data-driven design method for the human-robot interaction(HRI)system,where a given task is achieved by cooperation between the human and the *** presented HRI controller design is a two-level control design approach consisting of a task-oriented performance optimization design and a plant-oriented impedance controller *** task-oriented design minimizes the human effort and guarantees the perfect task tracking in the outer-loop,while the plant-oriented achieves the desired impedance from the human to the robot manipulator end-effector in the ***-driven reinforcement learning techniques are used for performance optimization in the outer-loop to assign the optimal impedance *** the inner-loop,a velocity-free filter is designed to avoid the requirement of end-effector velocity *** this basis,an adaptive controller is designed to achieve the desired impedance of the robot manipulator in the task *** simulation and experiment of a robot manipulator are conducted to verify the efficacy of the presented HRI design framework.

关键词： Adaptive impedance control data-driven method human-robot interaction(HRI) reinforcement learning velocity-free

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On non-von Neumann flexible neuromorphic vision sensors

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npj Flexible Electronics 2024年第1期8卷 638-663页

作者： Hao Wang Bin Sun Shuzhi Sam Ge Jie Su Ming Liang Jin Institute for Future Shandong Key Laboratory of Industrial Control TechnologySchool of AutomationQingdao UniversityQingdao 266071China College of Electronic and Information Engineering Qingdao UniversityQingdao 266071China Department of Electrical and Computer Engineering and Institute for Functional Intelligent MaterialsNational University of SingaporeSingapore 117583Singapore

The structure andmechanismof thehuman visual system contain rich treasures,and surprising effects can be achieved by simulating the human visual *** this article,starting from the human visual system,we compare and discuss the discrepancies between the human visual system and traditional machine vision *** the wide variety and large volume of visual information,the use of nonvon Neumann structured,flexible neuromorphic vision sensors can effectively compensate for the limitations of traditional machine vision systems based on the von Neumann ***,this article addresses the emulation of retinal functionality and provides an overview of the principles and circuit implementation methods of non-von Neumann computing ***,in terms of mimicking the retinal surface structure,this article introduces the fabrication approach for flexible sensor ***,this article analyzes the challenges currently faced by non-von Neumann flexible neuromorphic vision sensors and offers a perspective on their future development.

关键词： Neumann system starting

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Text-Guided Attention is All You Need for Zero-Shot Robustness in Vision-Language Models 38

Text-Guided Attention is All You Need for Zero-Shot Robustne...

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38th Conference on Neural Information Processing Systems, NeurIPS 2024

作者： Yu, Lu Zhang, Haiyang Xu, Changsheng School of Computer Science and Engineering Tianjin University of Technology China State Key Laboratory of Multimodal Artificial Intelligence Systems Institute of Automation University of Chinese Academy of Sciences China

Due to the impressive zero-shot capabilities, pre-trained vision-language models (e.g. CLIP), have attracted widespread attention and adoption across various domains. Nonetheless, CLIP has been observed to be susceptible to adversarial examples. Through experimental analysis, we have observed a phenomenon wherein adversarial perturbations induce shifts in text-guided attention. Building upon this observation, we propose a simple yet effective strategy: Text-Guided Attention for Zero-Shot Robustness (TGA-ZSR). This framework incorporates two components: the Attention Refinement module and the Attention-based Model Constraint module. Our goal is to maintain the generalization of the CLIP model and enhance its adversarial robustness: The Attention Refinement module aligns the text-guided attention obtained from the target model via adversarial examples with the text-guided attention acquired from the original model via clean examples. This alignment enhances the model's robustness. Additionally, the Attention-based Model Constraint module acquires text-guided attention from both the target and original models using clean examples. Its objective is to maintain model performance on clean samples while enhancing overall robustness. The experiments validate that our method yields a 9.58% enhancement in zero-shot robust accuracy over the current state-of-the-art techniques across 16 datasets. Our code is available at https://***/zhyblue424/TGA-ZSR. © 2024 Neural information processing systems foundation. All rights reserved.

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