A shortcut towards simulating millions of atoms using machine learning potentials

Linh La, Yugam Aggarwal, Truyen Tran, Svetha Venkatesh, Sherif Abdulkader Tawfik

Submission Type: I want my submission to be considered for both oral and poster presentation.

Keywords: Machine learning interatomic potentials, machine learning, molecular dynamics, graph neural networks

TL;DR: Threebody interactions is essential for machine learning potentials, but redundant during inference, hence enabling scalable molecular dynamics without retraining or architectural modification.

Confirmation Of Submission Requirements: I submit an abstract. It uses the template provided on the submission page and is no longer than 2 pages.

Submission Number: 100