[theochem-announce] TheoChem seminar TOMORROW 4/9: Todd Martinez of Stanford

[Michael Mavros]

Dear all,

Prof. Todd Martinez will be giving a TheoChem seminar tomorrow 4/9 in room
4-163 from 4-6 PM.  The title of his talk will be

*Leveraging Machine Learning and Stream Processors for Theoretical
Chemistry*

Abstract: Novel computational architectures and methodologies are
revolutionizing diverse areas ranging from video gaming to advertising and
espionage. In this talk, I will discuss how these tools and ideas can be
exploited in the context of theoretical and computational chemistry. I will
discuss how insights gleaned from recommendation systems (such as those
used by Netflix and Amazon) can lead to reduced scaling methods for
electronic structure, how the algorithms in electronic structure can be
adapted for commodity stream processing architectures such as graphical
processing units, and how nonlinear dimensionality reduction methods can be
used to extract chemical knowledge from the resulting data. I will discuss
some of the details regarding the structure and implementation of these
methods. I will also show how these advances can be harnessed to progress
from traditional "hypothesis-driven" methods for using electronic structure
and first principles molecular dynamics to a "discovery-driven" mode where
the computer is tasked with discovering chemical reaction networks.
Finally, I will show how these can be combined with force-feedback (haptic)
input devices and three-dimensional visualization to create molecular model
kits that carry complete information about the underlying electrons. This
interactive first principles molecular dynamics method (molecular
computer-aided design or mol-CAD) opens the door to novel ways of teaching
chemistry and may also be of use in applied chemical research.

We hope to see you in attendance!

-- 
Michael Mavros
Department of Chemistry, Massachusetts Institute of Technology
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