Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session H71: Poster Session I (2:00pm - 4:00pm)
2:00 PM,
Tuesday, March 16, 2021
Abstract: H71.00231 : Accelerated Discovery of Polyetherimide based Dielectric Polymers using Graph Attention Neural Networks*
Presenter:
Ankit Mishra
(Univ of Southern California)
Authors:
Ankit Mishra
(Univ of Southern California)
Pankaj Rajak
(Argonne National Lab)
Abdullah Alamri
(University of Connecticut)
Ajinkya Deshmukh
(University of Connecticut)
Ken-ichi Nomura
(Univ of Southern California)
Gregory Sotzing
(University of Connecticut)
Rampi Ramprasad
(Georgia Tech)
Yang Cao
(University of Connecticut)
Aiichiro Nakano
(Univ of Southern California)
Rajiv K Kalia
(Univ of Southern California)
Priya Vashishta
(Univ of Southern California)
known methods. Therefore, we propose a deep learning-based graph network with inbuild attention mechanism that can identify polymer systems exhibiting desired dielectric properties. The attention score of the trained model further provides crucial insights into the effect of various defects and substitutions on ULTEM. This screening process can greatly aid design of new dielectric polymer materials which are difficult to screen using conventional techniques.
*This work was supported by the ONR through a Multi-University Research Initiative (MURI) under grant number (N00014-17-1-2656). The simulations were performed at the ALCF under the DOE INCITE and Aurora Early Science programs and at the CARC, USC.
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