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Organic Chemistry

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Physical Chemistry

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Theoretical and Computational Chemistry

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Stijn De Baerdemacker

4 results in Authors: Stijn De Baerdemacker

Theoretical and Computational Chemistry

Transfer Learning Graph Representations of Molecules for pKa, 13C-NMR, and Solubility

Amer Marwan El Samman, Stefano De Castro, Brooke Morton, Stijn De Baerdemacker

Version 2 posted 22 December 2023

443

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Theoretical and Computational Chemistry

"Amide - amine + alcohol = carboxylic acid." Chemical reactions as linear algebraic analogies in graph neural networks.

Amer El-Samman, Stijn De Baerdemacker

Version 1 posted 19 July 2024

226

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Theoretical and Computational Chemistry

Global interpretability and geometry of graph convolu- tional neural networks for chemistry in terms of chemical moieties

Amer El-Samman, Incé Husain, Mai Huynh, Stefano De Castro, Brooke Morton, Guillaume Acke, Stijn De Baerdemacker

Version 1 posted 05 September 2023

183

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Theoretical and Computational Chemistry

Correlation in Dipeptide Systems form Quantum Information Theory Perspectives

Mostafa Javaheri Moghadam, Katharina Boguslawski, Rayna Doucet, Örs Legeza, Paweł Tecmer, Stijn De Baerdemacker

Version 1 posted 04 December 2024

395

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