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SUMMARY:Selected applications of machine learning for materials modeling: 
 structural characterization and visualization\, van der Waals interactions
  and X-ray spectroscopy - Patricia Hernández-León and Miguel A. Caro\, A
 alto University
DTSTART:20210503T153000Z
DTEND:20210503T163000Z
UID:TALK159847@talks.cam.ac.uk
CONTACT:Bingqing Cheng
DESCRIPTION:We will present some examples of recent work carried out in ou
 r group at Aalto University using machine learning techniques to study the
  structure and properties of materials. Patricia will present a new approa
 ch to low-dimensional embedding based on combining data classification (cl
 ustering) with traditional embedding techniques (multidimensional scaling)
 \, enhanced with sparsification to handle large databases. She will show a
 n application of the method to carbon-based materials. Miguel will then ta
 lk\, first\, about adding van der Waals support to GAP force fields by lea
 rning the Hirshfeld effective volumes\, a method that results in very litt
 le overhead over a regular GAP calculation and\, second\, about predicting
  X-ray photoelectron spectra from a multiscale model based on DFT and GW d
 ata\, all glued up with machine learning based regression.\n\n\n
LOCATION:virtual ZOOM meeting ID: 263 591 6003\, Passcode: 000042\, https:
 //us02web.zoom.us/j/2635916003?pwd=ZlBEQnRENGwxNmJGMENGMWxjak5nUT09
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