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Molecular Generation and Optimization of Molecular Properties Using a Transformer Model

Big Data Mining and Analytics 2024年第1期7卷 142-155页

作者： Zhongyin Xu Xiujuan Lei Mei Ma Yi Pan School of Computer Science Shaanxi Normal UniversityXi'an 710119China Faculty of Computer Science and Control Engineering Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China

Generating novel molecules to satisfy specific properties is a challenging task in modern drug discovery,which requires the optimization of a specific objective based on satisfying chemical ***,we aim to optimize the properties of a specific molecule to satisfy the specific properties of the generated *** Matched Molecular Pairs(MMPs),which contain the source and target molecules,are used herein,and logD and solubility are selected as the optimization *** main innovative work lies in the calculation related to a specific transformer from the perspective of a matrix *** intervals and state changes are then used to encode logD and solubility for subsequent *** the experiments,we screen the data based on the proportion of heavy atoms to all atoms in the groups and select 12365,1503,and 1570 MMPs as the training,validation,and test sets,*** models are compared with the baseline models with respect to their abilities to generate molecules with specific *** show that the transformer model can accurately optimize the source molecules to satisfy specific properties.

关键词： molecular optimization transformer Matched Molecular Pairs(MMPs) logD solubility

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Human-to-Robot Handover control of an Autonomous Mobile Robot Based on Hand-Masked Object Pose Estimation

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IEEE Robotics and Automation Letters 2024年第9期9卷 7851-7858页

作者： Huang, Yu-Yun Song, Kai-Tai National Yang Ming Chiao Tung University Institute of Electrical and Control Engineering College of Electrical and Computer Engineering

This letter presents a human-to-robot handover design for an Autonomous Mobile Robot (AMR). The developed control system enables the AMR to navigate to a specific person and grasp the object that the person wants to handover. This letter proposes a motion planning algorithm for grasping an unseen object held in hand. Through hand detection and segmentation, the hand region is masked and removed from the acquired depth image, which is used to estimate the object pose for grasping. For grasp pose determination, we propose to add the Convolutional Block Attention Module (CBAM) to the Generative Grasping Convolutional Neural Network (GGCNN) model to enhance the recognition rate. For the object-grasp task, the AMR localizes the object in person's hand, and uses the Model Predictive control (MPC)-based controller to simultaneously control the mobile base and manipulator to grasp the object. A laboratory-developed mobile manipulator, equipped with a 6-DoF TM5M-900 is used for experimental verification. The experimental results show an average handover success rate of 81% for five different objects. © 2016 IEEE.

关键词： Collaborative robots in manufacturing mobile manipulation pose estimation task and motion planning

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Social NSTransformers: Low-Quality Pedestrian Trajectory Prediction

IEEE Transactions on Artificial Intelligence

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IEEE Transactions on Artificial Intelligence 2024年第11期5卷 5575-5588页

作者： Jiang, Zihan Ma, Yiqun Shi, Bingyu Lu, Xin Xing, Jian Goncalves, Nuno Jin, Bo Suzhou215000 China Northeast Forestry University College of Computer and Control Engineering Harbin150000 China University of Coimbra Institute of Systems and Robotics Department of Electrical and Computer Engineering Coimbra3030-290 Portugal

This article introduces a novel model for low-quality pedestrian trajectory prediction, the social nonstationary transformers (NSTransformers), that merges the strengths of NSTransformers and spatiotemporal graph transformer (STAR). The model can capture social interaction cues among pedestrians and integrate features across spatial and temporal dimensions to enhance the precision and resilience of trajectory predictions. We also propose an enhanced loss function that combines diversity loss with logarithmic root mean squared error (log-RMSE) to guarantee the reasonableness and diversity of the generated trajectories. This design adapts well to complex pedestrian interaction scenarios, thereby improving the reliability and accuracy of trajectory prediction. Furthermore, we integrate a generative adversarial network (GAN) to model the randomness inherent in pedestrian trajectories. Compared to the conventional standard Gaussian distribution, our GAN approach better simulates the intricate distribution found in pedestrian trajectories, enhancing the trajectory prediction's diversity and robustness. Experimental results reveal that our model outperforms several state-of-the-art methods. This research opens the avenue for future exploration in low-quality pedestrian trajectory prediction. © 2024 IEEE.

关键词： Stars

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Data-driven output regulation control for constrained linear systems

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Science China(Information Sciences) 2025年第3期68卷 338-353页

作者： Chaoyu XIA Yi DONG Chaoli WANG Shengyuan XU Shanghai Research Institute for Intelligent Autonomous Systems Tongji University College of Electronic and Information Engineering Shanghai Research Institute for Intelligent Autonomous SystemsTongji University Department of Control Science and Engineering School of Optical-Electrical and Computer EngineeringUniversity of Shanghai for Science and Technology Department of Automation Nanjing University of Science and Technology

This study introduces a data-driven approach for state and output feedback control addressing the constrained output regulation problem in unknown linear discrete-time systems. Our method ensures effective tracking performance while satisfying the state and input constraints, even when system matrices are not available. We first establish a sufficient condition necessary for the existence of a solution pair to the regulator equation and propose a data-based approach to obtain the feedforward and feedback control gains for state feedback control using linear programming. Furthermore, we design a refined Luenberger observer to accurately estimate the system state, while keeping the estimation error within a predefined set. By combining output regulation theory, we develop an output feedback control strategy. The stability of the closed-loop system is rigorously proved to be asymptotically stable by further leveraging the concept of λ-contractive sets.

关键词： output regulation constrained system data-driven.

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circ2CBA: prediction of circRNA-RBP binding sites combining deep learning and attention mechanism

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Frontiers of computer Science 2023年第5期17卷 217-225页

作者： Yajing GUO Xiujuan LEI Lian LIU Yi PAN School of Computer Science Shaanxi Normal UniversityXi’an 710119China Faculty of Computer Science and Control Engineering Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China

Circular RNAs(circRNAs)are RNAs with closed circular structure involved in many biological processes by key interactions with RNA binding proteins(RBPs).Existing methods for predicting these interactions have limitations in feature *** view of this,we propose a method named circ2CBA,which uses only sequence information of circRNAs to predict circRNA-RBP binding *** have constructed a data set which includes eight ***,circ2CBA encodes circRNA sequences using the one-hot ***,a two-layer convolutional neural network(CNN)is used to initially extract the *** CNN,circ2CBA uses a layer of bidirectional long and short-term memory network(BiLSTM)and the self-attention mechanism to learn the *** AUC value of circ2CBA reaches *** of circ2CBA with other three methods on our data set and an ablation experiment confirm that circ2CBA is an effective method to predict the binding sites between circRNAs and RBPs.

关键词： circRNAs RBPs CNN BiLSTM self-attention mechanism

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Dual Variational Generation Framework for Enhanced Cross-Modal Face Recognition 15

Dual Variational Generation Framework for Enhanced Cross-Mod...

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15th International Conference on Computing Communication and Networking Technologies, ICCCNT 2024

作者： Evany Anne, M. Brindha, M. Sivakumaran, N. National Institute of Technology Computer Science and Engineering Tiruchirappalli India National Institute of Technology Instrumentation and Control Engineering Tiruchirappalli India

ISBN: (纸本)9798350370249

One of the major challenges in face recognition is accurately identifying faces under varying lighting conditions, leading to a problem known as Heterogeneous Face Recognition (HFR). The objective is to integrate the capabilities of the modified Dual Variational Generator (DVG-Face) framework with traditional recognition methods, such as Local Binary Pattern Histogram (LBPH) and the HaarCascade framework, to provide a robust solution to the challenges of heterogeneous face recognition. This involves developing and implementing a model that successfully handles the complexity of HFR tasks utilizing synthetic images generated from Near-Infrared (NIR) and Visible (VIS) modalities. To guarantee identity consistency in the produced paired heterogeneous images, pairwise identity preserving loss is also used. The integration of Haar Cascades, the LBPH algorithm, and the DVG approach, along with person reidentification using the SSRL model, establishes a reliable framework for facial recognition in real-world security applications. © 2024 IEEE.

关键词： Face recognition

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Distortion Evaluation of EMP Sensors Using Associated-Hermite Functions

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computers, Materials & Continua 2023年第1期74卷 1093-1105页

作者： Rupo Ma Siping Gao College of Command and Control Engineering Army Engineering UniversityNanjing210007China Department of Computer Information and Cyber Security Jiangsu Police InstituteNanjing210031China Department of Electrical and Computer Engineering National University of Singapore119260Singapore

Electromagnetic pulse(EMP)is a kind of transient electromagnetic phenomenon with short rise time of the leading edge and wide spectrum,which usually disrupts communications and damages electronic equipment and *** is challenging for an EMP sensor to measure a wideband electromagnetic pulse without distortion for the whole ***,analyzing the distortion of EMP measurement is crucial to evaluating the sensor distortion characteristics and correcting the measurement *** fidelity is usually employed to evaluate the distortion of an ***,this metric depends on specific signal waveforms,thus is unsuitable for evaluating and analyzing the distortion of EMP *** this paper,an associated-hermite-function based distortion analysis method including system transfer matrices and distortion rates is proposed,which is general and independent from individual *** system transfer matrix and distortion rate can be straightforwardly calculated by the signal orthogonal transformation coefficients using associated-hermite *** of a sensor *** is then visualized via the system transfer matrix,which is convenient in quantitative analysis of the *** of a current probe,a coaxial pulse voltage probe and a B-field sensor were performed,based on which the feasibility and effectiveness of the proposed distortion analysis method is successfully verified.

关键词： Electromagnetic pulse associated-hermite functions system transfer matrix distortion rate

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Fixed-time-synchronized control: a system-dimension-categorized approach

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Science China(Information Sciences) 2023年第7期66卷 177-194页

作者： Wanyue JIANG Shuzhi Sam GE Dongyu LI Institute for Future & Shandong Key Laboratory of Industrial Control Technology School of Automation Qingdao University Department of Electrical and Computer Engineering National University of Singapore School of Cyber Science and Technology Beihang University Shanghai Institute of Satellite Engineering

This study addresses the fixed-time-synchronized control problem of perturbed multi-input multioutput(MIMO) systems. In the task of fixed-time-synchronized control, different dimensions of the output signal in MIMO systems are required to reach the desired value simultaneously within a fixed time *** MIMO system is categorized into two cases: the input-dimension-dominant and the state-dimensiondominant cases. The classification is defined according to the dimension of system signals and, more importantly, the capability of converging at the same time. For each kind of MIMO system, sufficient Lyapunov conditions for fixed-time-synchronized convergence are explored, and the corresponding robust sliding mode controllers are designed. Moreover, perturbations are compensated using the super-twisting technique. The brake control of the vertical takeoff and landing aircraft is considered to verify the proposed method for the input-dimension-dominant case, which shows the essential advantages of decreasing the energy consumption and the output trajectory length. Furthermore, comparative numerical simulations are performed to show the semi-time-synchronized property for the state-dimension-dominant case.

关键词： fixed-time-synchronized convergence sliding mode control perturbed MIMO systems

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Indoor Uncertain Semantic Trajectory Similarity Join

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Journal of computer Science & Technology 2024年第6期39卷 1441-1465页

作者： Hong-Bo Yin Dong-Hua Yang Kai-Qi Zhang Hong Gao Jian-Zhong Li Faculty of Computing Harbin Institute of TechnologyHarbin 150001China Center of Analysis Measurement and ComputingHarbin Institute of TechnologyHarbin 150001China Faculty of Computer Science and Control Engineering Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China

With the widespread deployment of indoor positioning systems, an unprecedented scale of indoor trajectories is being produced. By considering the inherent uncertainties and the text information contained in such an indoor trajectory, a new definition named Indoor Uncertain Semantic Trajectory is defined in this paper. In this paper, we focus on a new primitive, yet quite essential query named Indoor Uncertain Semantic Trajectory Similarity Join (IUST-Join for short), which is to match all similar pairs of indoor uncertain semantic trajectories from two sets. IUST-Join targets a number of essential indoor applications. With these applications in mind, we provide a purposeful definition of an indoor uncertain semantic trajectory similarity metric named IUS. To process IUST-Join more efficiently, both an inverted index on indoor uncertain semantic trajectories named 3IST and the first acceleration strategy are proposed to form a filtering-and-verification framework, where most invalid pairs of indoor uncertain semantic trajectories are pruned at quite low computation cost. And based on this filtering-and-verification framework, we present a highly-efficient algorithm named Indoor Uncertain Semantic Trajectory Similarity Join Processing (USP for short). In addition, lots of novel and effective acceleration strategies are proposed and embedded in the USP algorithm. Thanks to these techniques, both the time complexity and the time overhead of the USP algorithm are further reduced. The results of extensive experiments demonstrate the superior performance of the proposed work.

关键词： filtering-and-verification framework indoor uncertain semantic trajectory inverted index trajectory similarity join

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Motion-Inspired Real-Time Garment Synthesis with Temporal-Consistency

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Journal of computer Science & Technology 2023年第6期38卷 1356-1368页

作者：魏育坤石敏冯文科朱登明毛天露 School of Control and Computer Engineering North China Electric Power UniversityBeijing 102206China Institute of Computing Technology Chinese Academy of SciencesBeijing 100190China

Synthesizing garment dynamics according to body motions is a vital technique in computer ***-based simulation depends on an accurate model of the law of kinetics of cloth,which is time-consuming,hard to implement,and complex to *** data-driven approaches either lack temporal consistency,or fail to handle garments that are different from body *** this paper,we present a motion-inspired real-time garment synthesis workflow that enables high-level control of garment *** a sequence of body motions,our workflow is able to gen-erate corresponding garment dynamics with both spatial and temporal *** that end,we develop a transformer-based garment synthesis network to learn the mapping from body motions to garment ***-level attention is employed to capture the dependency of garments and body ***,a post-processing procedure is further tak-en to perform penetration removal and ***,textured clothing animation that is collision-free and tempo-rally-consistent is *** quantitatively and qualitatively evaluated our proposed workflow from different *** experiments demonstrate that our network is able to deliver clothing dynamics which retain the wrinkles from the physics-based simulation,while running 1000 times ***,our workflow achieved superior synthesis perfor-mance compared with alternative *** stimulate further research in this direction,our code will be publicly available soon.

关键词： clothing animation computer graphics transformer temporal consistency

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