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3 results in Keywords: chemical properties

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

204

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Biological and Medicinal Chemistry

Advancing Aqueous Solubility Prediction: A Machine Learning Approach for Organic Compounds Using a Curated Dataset

Mushtaq Ali, Sylvia Vanderheiden, Christoph W. Grathwol, Pascal Friederich, Nicole Jung, Stefan Bräse

Version 1 posted 03 December 2024

25

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Theoretical and Computational Chemistry

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Matthew S. Johnson, Hao-Wei Pang, Anna C. Doner, William H. Green, Judit Zador

Version 1 posted 27 September 2024

91

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