MKS Workshop

On January 13th and 14th we held a small workshop in the Center for Theoretical and Computational Materials Science (CTCMS) at NIST to discuss and work on materials informatics code examples. We focused on the materials knowledge system (MKS) and the more general topic of spatial statistics. The MKS is a regression technique that matches a microstructure with a response and is a nice introduction to materials informatics and smoothly leads into other topics such as spatial statistics and machine learning. The workshop included lightning talks and tutorials given by me and Tony Fast. There were also talks by Jim Warren and Surya Kalidindi. While the focus of the workshop was on materials informatics, the aim was really to work on some of the scientific computing aspects of materials informatics rather than the theoretical or experimental aspects.

Overall I enjoyed the two days. I learned a lot about structuring this type of “hands on” workshop (more on that below). I have a better idea of the global picture of materials informatics, specifically the relationship to spatial statistics and signal-response theory and the importance of varying forms of discretization for the state space rather than a simple linear interpolation. I have had positive feedback from a number of the participants. In particular, it has increased the understanding of how the MKS can augment existing modeling techniques. Also, I think there is some future collaboration with Tony that seems to be within reach, for example,

• port the spatial statistics functions from Matlab to Python and then package and document,

• create a nice set of examples that work as both demonstrations and regression tests.

Criticism

I’ll stick to my own experiences during my tutorial. I really enjoyed doing it and especially preparing the materials. The tutorial was prepared as a set of IPython notebooks with optional exercise problems. From a Python perspective, addressing the audience was quite difficult as it was made up of both very experienced Python users and complete beginners. This is an almost impossible gap to bridge. On top of this, I am new to the subject matter and haven’t presented it before.

The main issue with the tutorial was that no one really participated in actually running the code and attempting the exercise problems. This wasn’t a show stopper and participants still got a lot out of it. It just makes it more difficult to follow along and understand each step in the coding process. With this in mind, here are some ideas that would substantially improve similar “hands on” tutorials.

• Don’t do it alone. Two people should really tutor for a 3 hour tutorial.

• The first few exercise problems need to be really easy so that the material doesn’t seem overwhelming.

• In this tutorial there were quite a few issues with the computational environment. These issues are completely negated with a cloud-based environment using either Wakari or a custom AMI.

• Participants need to be able to see their screens and see the main screen without turning around.

• Any tricky packages should have imports only in the cells or functions where they are used. This prevents pointless import errors that don’t matter for most of the notebooks. This problem threw a few people right at the beginning.

Specifically, when presenting the MKS:

• Make the introduction far less dense and introduce the equations slowly defining each term and show lots of examples.

• No need to have a Python intro. Any Python material can be embedded in the other tutorials.

• Demonstrate why we are using the MKS at the beginning. In this case to speed up solving an equation in a non-traditional way.

Materials for MKS Tutorial

The materials for the MKS tutorial are available on Github:

https://github.com/wd15/pymks/tree/workshop

The IPython notebooks are viewable straight from the browser (without Python or IPython installed on your computer):

http://nbviewer.ipython.org/github/wd15/pymks/tree/workshop/notebooks/

Materials for Spatial Statistics Tutorials

All of Tony’s Matlab materials are also available at both:

https://github.com/tonyfast/SpatialStatisticsFFT

and

https://github.com/tonyfast/NIST_MS_Workshop

as well as some slides

http://www.slideshare.net/tonyfast1