Physical Sciences and Mathematics Commons^™

Extending The Convolution In Graph Neural Networks To Solve Materials Science And Node Classification Problems, Steph-Yves Mike Louis

Theses and Dissertations

The usage of graph to represent one's data in machine learning has grown in popularity in both academia and the industry due to its inherent benefits. With its flexible nature and immediate translation to real life observed objects, graph representation had a considerable contribution in advancing the state-of-the-art performance of machine learning in materials.

In this dissertation proposal, we discuss how machines can learn from graph encoded data and provide excellent results through graph neural networks (GNN). Notably, we focus our adaptation of graph neural networks on three tasks: predicting crystal materials properties, nullifying the negative impact of inferior graph …