The Importance of Shape in Chemistry Data

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The Importance of Shape in Chemistry Data

When	Tuesday, September 17, 2024, 12:30 PM – 1:30 PM (MT)
Where	WEB 1230

Abstract

Data in the field of Chemistry has heavily leveraged graph theory representations within data science applications. However, there is a rich geometric and topological structure of many chemical systems (and their data) that has been less employed for feature optimization, dimensionality reduction, and predictive models. Within this discussion I will highlight some recent work and interests that seek to employ computational topology and geometry within chemistry data sets from molecular dynamics simulations – both in the context of ensemble average and temporally evolving data sets.

Speaker

Tags: networks & graphs optimization

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