2020 Virtual AIChE Annual Meeting

Session: Forum Plenary: Computational Molecular Science and Engineering Forum Part 1 (Invited Talks)

Chair

Jim Pfaendtner, University of Washington

Co-Chair

Jeffrey Errington, University of Buffalo

Presentations

09:00 AM

(536c) Spontaneous Drying of Non-Polar Deep-Cavity Cavitand Pockets in Aqueous Solution
Henry Ashbaugh

09:15 AM

(536b) On Methods for Computing Free Energy Differences and Barriers in Soft Materials Undergoing Ordering Transitions
Fernando Escobedo

09:30 AM

(536e) ATESA: An Automated Aimless Shooting Workflow
Heather Mayes, Tucker Burgin

09:45 AM

(536f) Theory and application of graph neural networks for molecular modeling
Geemi Wellawatte, Ziyue Yang, Andrew White