Predicting Graph Categories from Structural Properties

Complex networks are often categorized according to the underlying phenomena that they represent such as molecular interactions, re-tweets, and brain activity. In this work, we investigate the problem of predicting the category (domain) of arbitrary networks. This includes complex networks from different domains as well as synthetically generated graphs from five different network models. A classification accuracy of 96.6% is achieved using a random forest classifier with both real and synthetic networks. This work makes two important findings. First, our results indicate that complex networks from various domains have distinct structural properties that allow us to predict with high accuracy the category of a new previously unseen network. Second, synthetic graphs are trivial to classify as the classification model can predict with near-certainty the network model used to generate it. Overall, the results demonstrate that networks drawn from different domains (and network models) are trivial to distinguish using only a handful of simple structural properties

Hierarchical Visualization of Materials Space with Graph Convolutional Neural Networks

The combination of high throughput computation and machine learning has led to a new paradigm in materials design by allowing for the direct screening of vast portions of structural, chemical, and property space. The use of these powerful techniques leads to the generation of enormous amounts of data, which in turn calls for new techniques to efficiently explore and visualize the materials space to help identify underlying patterns. In this work, we develop a unified framework to hierarchically visualize the compositional and structural similarities between materials in an arbitrary material space with representations learned from different layers of graph convolutional neural networks. We demonstrate the potential for such a visualization approach by showing that patterns emerge automatically that reflect similarities at different scales in three representative classes of materials: perovskites, elemental boron, and general inorganic crystals, covering material spaces of different compositions, structures, and both. For perovskites, elemental similarities are learned that reflects multiple aspects of atom properties. For elemental boron, structural motifs emerge automatically showing characteristic boron local environments. For inorganic crystals, the similarity and stability of local coordination environments are shown combining different center and neighbor atoms. The method could help transition to a data-centered exploration of materials space in automated materials design.Comment: 22 + 7 pages, 6 + 5 figure

Can Cascades be Predicted?

On many social networking web sites such as Facebook and Twitter, resharing or reposting functionality allows users to share others' content with their own friends or followers. As content is reshared from user to user, large cascades of reshares can form. While a growing body of research has focused on analyzing and characterizing such cascades, a recent, parallel line of work has argued that the future trajectory of a cascade may be inherently unpredictable. In this work, we develop a framework for addressing cascade prediction problems. On a large sample of photo reshare cascades on Facebook, we find strong performance in predicting whether a cascade will continue to grow in the future. We find that the relative growth of a cascade becomes more predictable as we observe more of its reshares, that temporal and structural features are key predictors of cascade size, and that initially, breadth, rather than depth in a cascade is a better indicator of larger cascades. This prediction performance is robust in the sense that multiple distinct classes of features all achieve similar performance. We also discover that temporal features are predictive of a cascade's eventual shape. Observing independent cascades of the same content, we find that while these cascades differ greatly in size, we are still able to predict which ends up the largest