Summer 2022

Interpretability In Atomic-Scale Machine Learning

Wednesday, Jun. 29, 2022 10:00 am10:30 am PDT

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Michele Ceriotti (Swiss Federal Institute of Technology in Lausanne) [REMOTE]


Calvin Lab Auditorium

I will provide a brief overview of some of the established frameworks used to apply machine-learning techniques to the atomistic modeling of matter, and in particular to the construction of surrogate models for quantum mechanical calculations. I will focus in particular on the construction of physics-aware descriptors of the atomic structure - based on symmetrized correlations of the atom density - and how they facilitate the interpretation of regression and classification models based on them.

PDF icon ceriotti-berkeley.pdf39.22 MB