Direct dynamics simulations are a useful and general approach for studying the atomistic properties of complex chemical systems because they do not require fitting an analytic potential energy function.Hessian-based p...Direct dynamics simulations are a useful and general approach for studying the atomistic properties of complex chemical systems because they do not require fitting an analytic potential energy function.Hessian-based predictor-corrector integrators are a widely used approach for calculating the trajectories of moving atoms in direct dynamics simulations.We employ a monodromy matrix to propose a tool for evaluating the accuracy of integrators in the trajectory calculation.We choose a general velocity Verlet as a different object.We also simulate molecular with hydrogen(CO_2) and molecular with hydrogen(H_2O) motions.Comparing the eigenvalues of monodromy matrix,many simulations show that Hessian-based predictor-corrector integrators perform well for Hessian updates and non-Hessian updates.Hessian-based predictor-corrector integrator with Hessian update has a strong performance in the H_2O simulations.Hessian-based predictor-corrector integrator with Hessian update has a strong performance when the integrating step of the velocity Verlet approach is tripled for the predicting step.In the CO_2 simulations,a strong performance occurs when the integrating step is a multiple of five.展开更多
Sensors produce a large amount of multivariate time series data to record the states of Internet of Things(IoT)systems.Multivariate time series timestamp anomaly detection(TSAD)can identify timestamps of attacks and m...Sensors produce a large amount of multivariate time series data to record the states of Internet of Things(IoT)systems.Multivariate time series timestamp anomaly detection(TSAD)can identify timestamps of attacks and malfunctions.However,it is necessary to determine which sensor or indicator is abnormal to facilitate a more detailed diagnosis,a process referred to as fine-grained anomaly detection(FGAD).Although further FGAD can be extended based on TSAD methods,existing works do not provide a quantitative evaluation,and the performance is unknown.Therefore,to tackle the FGAD problem,this paper first verifies that the TSAD methods achieve low performance when applied to the FGAD task directly because of the excessive fusion of features and the ignoring of the relationship’s dynamic changes between indicators.Accordingly,this paper proposes a mul-tivariate time series fine-grained anomaly detection(MFGAD)framework.To avoid excessive fusion of features,MFGAD constructs two sub-models to independently identify the abnormal timestamp and abnormal indicator instead of a single model and then combines the two kinds of abnormal results to detect the fine-grained anomaly.Based on this framework,an algorithm based on Graph Attention Neural Network(GAT)and Attention Convolutional Long-Short Term Memory(A-ConvLSTM)is proposed,in which GAT learns temporal features of multiple indicators to detect abnormal timestamps and A-ConvLSTM captures the dynamic relationship between indicators to identify abnormal indicators.Extensive simulations on a real-world dataset demonstrate that the proposed algorithm can achieve a higher F1 score and hit rate than the extension of existing TSAD methods with the benefit of two independent sub-models for timestamp and indicator detection.展开更多
基金Project(2016JJ2029)supported by Hunan Provincial Natural Science Foundation of ChinaProject(2016WLZC014)supported by the Open Research Fund of Hunan Provincial Key Laboratory of Network Investigational TechnologyProject(2015HNWLFZ059)supported by the Open Research Fund of Key Laboratory of Network Crime Investigation of Hunan Provincial Colleges,China
文摘Direct dynamics simulations are a useful and general approach for studying the atomistic properties of complex chemical systems because they do not require fitting an analytic potential energy function.Hessian-based predictor-corrector integrators are a widely used approach for calculating the trajectories of moving atoms in direct dynamics simulations.We employ a monodromy matrix to propose a tool for evaluating the accuracy of integrators in the trajectory calculation.We choose a general velocity Verlet as a different object.We also simulate molecular with hydrogen(CO_2) and molecular with hydrogen(H_2O) motions.Comparing the eigenvalues of monodromy matrix,many simulations show that Hessian-based predictor-corrector integrators perform well for Hessian updates and non-Hessian updates.Hessian-based predictor-corrector integrator with Hessian update has a strong performance in the H_2O simulations.Hessian-based predictor-corrector integrator with Hessian update has a strong performance when the integrating step of the velocity Verlet approach is tripled for the predicting step.In the CO_2 simulations,a strong performance occurs when the integrating step is a multiple of five.
基金supported in part by the National Natural Science Foundation of China under Grant 62272062the Researchers Supporting Project number.(RSP2023R102)King Saud University+5 种基金Riyadh,Saudi Arabia,the Open Research Fund of the Hunan Provincial Key Laboratory of Network Investigational Technology under Grant 2018WLZC003the National Science Foundation of Hunan Province under Grant 2020JJ2029the Hunan Provincial Key Research and Development Program under Grant 2022GK2019the Science Fund for Creative Research Groups of Hunan Province under Grant 2020JJ1006the Scientific Research Fund of Hunan Provincial Transportation Department under Grant 202143the Open Fund of Key Laboratory of Safety Control of Bridge Engineering,Ministry of Education(Changsha University of Science Technology)under Grant 21KB07.
文摘Sensors produce a large amount of multivariate time series data to record the states of Internet of Things(IoT)systems.Multivariate time series timestamp anomaly detection(TSAD)can identify timestamps of attacks and malfunctions.However,it is necessary to determine which sensor or indicator is abnormal to facilitate a more detailed diagnosis,a process referred to as fine-grained anomaly detection(FGAD).Although further FGAD can be extended based on TSAD methods,existing works do not provide a quantitative evaluation,and the performance is unknown.Therefore,to tackle the FGAD problem,this paper first verifies that the TSAD methods achieve low performance when applied to the FGAD task directly because of the excessive fusion of features and the ignoring of the relationship’s dynamic changes between indicators.Accordingly,this paper proposes a mul-tivariate time series fine-grained anomaly detection(MFGAD)framework.To avoid excessive fusion of features,MFGAD constructs two sub-models to independently identify the abnormal timestamp and abnormal indicator instead of a single model and then combines the two kinds of abnormal results to detect the fine-grained anomaly.Based on this framework,an algorithm based on Graph Attention Neural Network(GAT)and Attention Convolutional Long-Short Term Memory(A-ConvLSTM)is proposed,in which GAT learns temporal features of multiple indicators to detect abnormal timestamps and A-ConvLSTM captures the dynamic relationship between indicators to identify abnormal indicators.Extensive simulations on a real-world dataset demonstrate that the proposed algorithm can achieve a higher F1 score and hit rate than the extension of existing TSAD methods with the benefit of two independent sub-models for timestamp and indicator detection.
