Evaluating accuracy of Hessian-based predictor-corrector integrators

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.

Fine-Grained Multivariate Time Series Anomaly Detection in IoT

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.