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Graph Neural Networks

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5 results in Keywords: Graph Neural Networks

Materials Science

Navigating Materials Space with ML-Generated Electronic Fingerprints

Ihor Neporozhnii, Zhibo Wang, Rochan Bajpai, Camilo Gómez, Nirvik Chakraborty, Isaac Tamblyn, Oleksandr Voznyy

Version 1 posted 14 September 2023

360

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Biological and Medicinal Chemistry

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

Samuel Homberg, Menke Janosch, Garrett M. Morris, Oliver Koch

Version 1 posted 08 May 2023

403

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Theoretical and Computational Chemistry

InFrag: Using Attribution-based Explainability to Guide Deep Molecular Optimization

Pierre Wüthrich, Jun Jin Choong, Shinya Yuki

Version 1 posted 13 September 2021

454

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Theoretical and Computational Chemistry

Molecular Graph Transformer: Stepping Beyond ALIGNN Into Long-Range Interactions

Marco Anselmi, Greg Slabaugh, Rachel Crespo-Otero, Devis Di Tommaso

Version 1 posted 22 January 2024

219

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Materials Science

Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases

Massimiliano Lupo Pasini, GS Jung, Stephan Irle

Version 2 posted 25 October 2022

303

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