MOSY: Encoding Synthesis Data for Decoding Process-Property Relations
Video
Team Information
Team Members
Yevgeny Rakita, Postdoctoral Researcher, Data Science Institute, Columbia University
Faculty Advisor: Simon J. L. Billinge, Professor of Materials Science and Engineering and Applied Physics and Applied Mathematics, Columbia Engineering
Abstract
A fundamental question of what is the best way to encode information about the synthesis. Currently, databases typically define materials based on their structure, where for crystalline solids it is standardized in crystallographic forms using CIF - crystallographic information framework. We define a sample as the set of steps that were taken to produce the sample. Using directed acyclic graph (DAG) representation, with nodes as actions linked by a sequence that is encoded edges that join the nodes, opens up the possibility to use computational tools. We call this representation MOSY, or MOvement MOtivated SYnthesis. Linking characterization data, such as diffraction, calorimetric and optical spectra, to the point in the graph where the characterization was carried out, will provide the sample’s property a natural time and process dependence that is currently neglected. This is hopefully will result in a better mapping of materials and acceleration of their discovery.
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Team Contact: Yevgeny Rakita (use form to send email)
