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4 results in Authors: Antonio del Rio Chanona

Theoretical and Computational Chemistry

A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules

Oscar Méndez-Lucio, Mazen Ahmad, Ehecatl Antonio del Rio-Chanona, Jörg Kurt Wegner

Version 1 posted 20 April 2021

5,675

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1

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Chemical Engineering and Industrial Chemistry

Discrete and mixed-variable experimental design with surrogate-based approach

Mengjia Zhu, Austin Mroz, Lingfeng Gui, Kim Jelfs, Alberto Bemporad, Ehecatl Antonio del Río Chanona, Ye Seol Lee

Version 2 posted 03 October 2024

465

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Theoretical and Computational Chemistry

Investigating the Reliability and Interpretability of Machine Learning Frameworks for Chemical Retrosynthesis

Friedrich Hastedt, Rowan M. Bailey, Klaus Hellgardt, Sophia N. Yaliraki, Ehecatl Antonio del Rio Chanona, Dongda Zhang

Version 3 posted 12 February 2024

1,377

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Theoretical and Computational Chemistry

MolPrice: Assessing Synthetic Accessibility of Molecules based on Market Value

Friedrich Hastedt, Klaus Hellgardt, Sophia Yaliraki, Dongda Zhang, Antonio del Rio Chanona

Version 1 posted 03 April 2025

24

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