Condensed Matter Seminar (News&Views series): Thursday 3 December 2020 at 2 pm

[Ivanissevich Nicoletta]

Virtual - Zoom Meeting

CMSP News & Views Seminar
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/The News & Views Seminars are meant to address our section as a whole, 
and therefore include an extensive pedagogical introduction to the 
topic, and present the main physical ideas of the research in a way 
understandable by everybody in the section. The goal is to bridge 
distances among different subgroups of our diverse CMSP section. //The 
diversity in our section makes it a unique place for crossing bridges 
among different topics, and for cross-fertilization among seemingly 
distant fields.
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** * * Thursday 3 December 2020 at 2:00 p.m.*** * **

Speaker: *Anatole von Lilienfeld*   (Computational Materials Discovery, 
Faculty of Physics, University of Vienna)

Title: *Amon based Quantum Machine Learning *


Register in advance for this meeting:
https://zoom.us/meeting/register/tJ0sdeCvqTsvGtzD6Ik5GcwrOlzp91o2PCEz
After registering, you will receive a confirmation email containing 
information about joining the meeting.


Abstract:

Many of the most relevant observables of matter depend explicitly on 
atomistic and electronic details, rendering a first principles approach 
to computational materials design mandatory. Alas, even when using 
high-performance computers, brute force high-throughput screening of 
material candidates is beyond any capacity for all but the simplest 
systems and properties due to the combinatorial nature of compound 
space, i.e. all the possible combinations of compositional and 
structural degrees of freedom. Consequently, efficient exploration 
algorithms exploit implicit redundancies and correlations.
I will discuss recently developed statistical learning  on the fly based 
on Atoms in Molecules (AM-ons) for interpolating quantum mechanical 
observables throughout compound space [1]. Numerical results indicate 
promising performance in terms of efficiency, accuracy, scalability and 
transferability._
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[1] Huang, von Lilienfeld, /Nature Chemistry/ 12 (10) 945 (2020), 
https://arxiv.org/abs/1707.04146