Progressive Analytics: A Computation Paradigm for Exploratory Data Analysis

Exploring data requires a fast feedback loop from the analyst to the system, with a latency below about 10 seconds because of human cognitive limitations. When data becomes large or analysis becomes complex, sequential computations can no longer be completed in a few seconds and data exploration is severely hampered. This article describes a novel computation paradigm called Progressive Computation for Data Analysis or more concisely Progressive Analytics, that brings at the programming language level a low-latency guarantee by performing computations in a progressive fashion. Moving this progressive computation at the language level relieves the programmer of exploratory data analysis systems from implementing the whole analytics pipeline in a progressive way from scratch, streamlining the implementation of scalable exploratory data analysis systems. This article describes the new paradigm through a prototype implementation called ProgressiVis, and explains the requirements it implies through examples.Comment: 10 page

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