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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Graph Neural Networks

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5 results in Keywords: Graph Neural Networks

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

343

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Materials Science

Navigating Materials Space with ML-Generated Electronic Fingerprints

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

Version 2 posted 12 June 2024

551

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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

476

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Biological and Medicinal Chemistry

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

Samuel K. R. Homberg, Malte L. Modlich, Janosch Menke, Garrett M. Morris, Benjamin Risse, Oliver Koch

Version 2 posted 09 July 2024

661

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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

362

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