Connectivity optimized nested line graph networks for crystal structures-Reference-Cited by-同舟云学术

Connectivity optimized nested line graph networks for crystal structures

Published:2024 Issue:3 Volume:3 Page:594-601
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

Ruff Robin¹^ORCID,Reiser Patrick¹²^ORCID,Stühmer Jan³⁴,Friederich Pascal¹²^ORCID

Affiliation:

1. Institute of Theoretical Informatics, Karlsruhe Institute of Technology, Kaiserstr. 12, 76131 Karlsruhe, Germany

2. Institute of Nanotechnology, Karlsruhe Institute of Technology, Kaiserstr. 12, 76131 Karlsruhe, Germany

3. Institute for Anthropomatics and Robotics, Karlsruhe Institute of Technology, Kaiserstr. 12, 76131 Karlsruhe, Germany

4. Heidelberg Institute for Theoretical Studies, Schloß-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany

Abstract

Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. We report a nested line-graph neural network achieving state-of-the-art performance in multiple benchmarks.

Funder

Ministerium für Wissenschaft, Forschung und Kunst Baden-Württemberg

Bundesministerium für Bildung und Forschung

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/DD/D4DD00018H

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