Molecular Graph Transformer: Stepping Past ALIGNN Into Lengthy-Vary Interactions

Digital Discovery, 2024, Accepted Manuscript
DOI: 10.1039/D4DD00014E, Paper

Open Access

&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Marco Anselmi, Greg Slabaugh, Rachel Crespo-Otero, Devis Di Tommaso
Graph Neural Networks (GNNs) have revolutionized material property prediction by learning directly from the structural information of molecules and materials. However, conventional GNN models rely solely on local atomic interactions,…
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