2019 AIChE Annual Meeting

Session: Software Engineering in and for the Molecular Sciences

This session showcases projects where coding developments have advanced the science of molecular simulation. Submissions are encouraged for projects that automate/accelerate first principles calculations (including through machine learning), new trajectory analysis tools, advanced sampling techniques, image processing, plugins to established packages, and work improving the software and compiler stacks that determine runtime performance. Presenters are encouraged to explain the enabling components of the work, their best coding practices, and quantify performance improvements over existing techniques, as well as encourage open and reproducible science. This session is focused on the HOW of the discovery.

Chair

Eric Jankowski, Boise State University

Presentations

12:30 PM

Carl Simon Adorf, Vyas Ramasubramani, Joshua A. Anderson, Sharon C. Glotzer

12:45 PM

Kutay Berk Sezginel, Christopher E. Wilmer, Jessica Nash

01:00 PM

Jens Glaser, Peter Schwendeman, Joshua A. Anderson, Sharon C. Glotzer

01:15 PM

01:45 PM

Arpit Bansal, Andrew Schultz, David Kofke, Jack F. Douglas

02:00 PM

02:15 PM

Mohammad Barhaghi, Jeffrey Potoff, Younes Nejahi, Jason R. Mick, Brock Jackman, Kamel I. Rushaidat, Yuanzhe Li, Loren Schwiebert, Gregory Schwing

02:30 PM

02:45 PM

Justin Gilmer, Andrew Z. Summers, Christopher R. Iacovella, Peter Cummings, Clare McCabe