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VERSION:2.0
PRODID:-//University of Liverpool Computer Science Seminar System//v2//EN
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DTSTAMP:20260921T211039Z
UID:Seminar-MIF-1379@lxserverM.csc.liv.ac.uk
ORGANIZER:CN=Othon Michail:MAILTO:Othon.Michail@liverpool.ac.uk
DTSTART:20220304T140000
DTEND:20220304T150000
SUMMARY:MIF Series
DESCRIPTION:James Darby: Compressing local atomic neighbourhood descriptors.\n\nMany atomic descriptors are currently limited by their unfavourable scaling with the number of chemical elements S. For instance, the length of body-ordered descriptors typically scales as (NS)^v where v+1 is the body-order and N is the number of radial basis functions used in the density expansion. We introduce two distinct approaches which can be used to overcome this scaling for the Smooth Overlap of Atomic Positions (SOAP) power spectrum. Firstly, we show that the power spectrum is amenable to lossless compression with respect to both S and N, so that the descriptor length can be reduced from O(N^2 S^2) to O(NS). Secondly, we introduce a generalized SOAP kernel, where compression is achieved through the use of the total, element agnostic density, in combination with radial projection. The ideas used in the generalized kernel are equally applicably to any other body-ordered descriptors and we demonstrate this for the Atom Centered Symmetry Functions (ACSF). Finally, both compression approaches are shown to offer comparable performance to the original descriptor across a variety of numerical tests.\n\nhttps://www.csc.liv.ac.uk/research/seminars/abstract.php?id=1379
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