Graph Attention Hamiltonian Neural Networks: A Lattice System Analysis Model Based on Structural Learning

A deep understanding of the intricate interactions between particles within a system is a key approach to revealing the essential characteristics of the system, whether it is an in-depth analysis of molecular properties in the field of chemistry or the design of new materials for specific performance requirements in materials science. To this end, we propose Graph Attention Hamiltonian Neural Network (GAHN), a neural network method that can understand the underlying structure of lattice Hamiltonian systems solely through the dynamic trajectories of particles. We can determine which particles in the system interact with each other, the proportion of interactions between different particles, and whether the potential energy of interactions between particles exhibits even symmetry or not. The obtained structure helps the neural network model to continue predicting the trajectory of the system and further understand the dynamic properties of the system. In addition to understanding the underlying structure of the system, it can be used for detecting lattice structural abnormalities, such as link defects, abnormal interactions, etc. These insights benefit system optimization, design, and detection of aging or damage. Moreover, this approach can integrate other components to deduce the link structure needed for specific parts, showcasing its scalability and potential. We tested it on a challenging molecular dynamics dataset, and the results proved its ability to accurately infer molecular bond connectivity, highlighting its scientific research potential.

Analysis of the Spatio-temporal Dynamics of COVID-19 in Massachusetts via Spectral Graph Wavelet Theory

The rapid spread of COVID-19 disease has had a significant impact on the world. In this paper, we study COVID-19 data interpretation and visualization using open-data sources for 351 cities and towns in Massachusetts from December 6, 2020 to September 25, 2021. Because cities are embedded in rather complex transportation networks, we construct the spatio-temporal dynamic graph model, in which the graph attention neural network is utilized as a deep learning method to learn the pandemic transition probability among major cities in Massachusetts. Using the spectral graph wavelet transform (SGWT), we process the COVID-19 data on the dynamic graph, which enables us to design effective tools to analyze and detect spatio-temporal patterns in the pandemic spreading. We design a new node classification method, which effectively identifies the anomaly cities based on spectral graph wavelet coefficients. It can assist administrations or public health organizations in monitoring the spread of the pandemic and developing preventive measures. Unlike most work focusing on the evolution of confirmed cases over time, we focus on the spatio-temporal patterns of pandemic evolution among cities. Through the data analysis and visualization, a better understanding of the epidemiological development at the city level is obtained and can be helpful with city-specific surveillance.