Graph Dynamical Networks for Unsupervised Learning of Atomic Scale Dynamics in Materials

Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the dynamics of individual atoms or small molecules in condensed phases, e.g. lithium ions in electrolytes, water molecules in membranes, molten atoms at interfaces, etc., which are difficult to understand due to the complexity of local environments. In this work, we develop graph dynamical networks, an unsupervised learning approach for understanding atomic scale dynamics in arbitrary phases and environments from molecular dynamics simulations. We show that important dynamical information can be learned for various multi-component amorphous material systems, which is difficult to obtain otherwise. With the large amounts of molecular dynamics data generated everyday in nearly every aspect of materials design, this approach provides a broadly useful, automated tool to understand atomic scale dynamics in material systems.Comment: 25 + 7 pages, 5 + 3 figure

LCrowdV: Generating Labeled Videos for Simulation-based Crowd Behavior Learning

We present a novel procedural framework to generate an arbitrary number of labeled crowd videos (LCrowdV). The resulting crowd video datasets are used to design accurate algorithms or training models for crowded scene understanding. Our overall approach is composed of two components: a procedural simulation framework for generating crowd movements and behaviors, and a procedural rendering framework to generate different videos or images. Each video or image is automatically labeled based on the environment, number of pedestrians, density, behavior, flow, lighting conditions, viewpoint, noise, etc. Furthermore, we can increase the realism by combining synthetically-generated behaviors with real-world background videos. We demonstrate the benefits of LCrowdV over prior lableled crowd datasets by improving the accuracy of pedestrian detection and crowd behavior classification algorithms. LCrowdV would be released on the WWW