Embedding material graphs using the electron-ion potential: application to material fracture

Sherif Abdulkader Tawfik, Tri Minh Nguyen, Salvy Russo, Truyen Tran, Sunil Gupta, Svetha Venkatesh

Keywords: graph neural networks, deep learning, material discovery, density functional theory

Confirmation Of Submission Requirements: I submit a previously published paper. It was published in an archival peer–reviewed venue on or after September 8th 2024, I specify the DOI in the field below, and I submit the camera-ready version of the paper.

DOI: https://doi.org/10.1039/D4DD00246F

Submission Number: 61