Hi everyone,
just a reminder that we will have Jonny Proppe visiting our group on
Tuesday, July 11th. Jonny will give a talk on "Statistical Calibration
of Physicochemical Models" at 3 pm in the Division Room. Please find his
abstract below.
There are also still a few slots available for meeting with him as well
as a few spots for lunch on Tuesday. Please let me know if you are
interested.
Thank you
Flo
Statistical Calibration of Physicochemical Models
Jonny Proppe
ETH Zurich, Laboratory of Physical Chemistry, Vladimir-Prelog-Weg 2,
8093 Zurich, Switzerland
One of the major challenges in computational chemistry is to determine
the uncer- tainty associated with a property prediction. As highly
accurate first-principles cal- culations are in general unfeasible for
most chemical systems, one usually resorts to parametric models, which
require calibration against reference data. The resulting pre- dictions
and their uncertainties are sensitive to systematic errors such as data
inconsis- tency or model inadequacy [1]. In my talk, I will discuss the
calibration of such property models in terms of rigorous
prediction-uncertainty estimation including systematic- error detection
and elimination. I will outline the procedure at the example of 57Fe
Mössbauer spectroscopy [2], which is an important method for structure
elucidation in (bio)inorganic chemistry.
[1] G. N. Simm, J. Proppe, M. Reiher, Chimia 2017, 71, 202
(arXiv:1702.00867).
[2] J. Proppe, M. Reiher, J. Chem. Theory Comput. 2017, DOI:
10.1021/acs.jctc.7b00235.
-------- Forwarded Message --------
Subject: Visit of Jonny Proppe on July 11th
Date: Mon, 3 Jul 2017 16:10:09 -0400
From: Florian Hase <fhase(a)g.harvard.edu>
To: aspuru-list(a)lists.fas.harvard.edu
Hi everyone,
Jonny Proppe will visit our group next week on Tuesday, July 11th. Jonny
is a PhD student in the group of Markus Reiher at ETH
Zurich. (
http://www.reiher.ethz.ch/the-group/people/person-detail.html?persid=210018)
His research focuses on Systems Chemistry and Statistical Learning for
predicting physiochemical properties. He is particularly interested in
Machine Learning and Excitonics.
I'm in the process of assembling his schedule, so please let me know if
you are interested in meeting with him and/or joining us for lunch.
Thanks
Flo