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Polymer Science

Working Paper

Machine learning to explain printability induced by rheology additives

Ali Nadernezhad, Jürgen Groll

Version 1 posted 13 December 2021

453

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Theoretical and Computational Chemistry

Working Paper

CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space

Christina Humer, Rachel Nicholls, Henry Heberle, Moritz Heckmann, Michael Pühringer, Thomas Wolf, Maximilian Lübbesmeyer, Julian Heinrich, Julius Hillenbrand, Giulio Volpin, Marc Streit

Version 1 posted 22 December 2023

253

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Catalysis

Working Paper

Interpreting Chemisorption Strength with AutoML-based Feature Deletion Experiments

Zhuo Li, Changquan Zhao, Haikun Wang, Yanqing Ding, Yechao Chen, Philippe Schwaller, Ke Yang, Cheng Hua, Yulian He

Version 1 posted 09 November 2023

251

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Theoretical and Computational Chemistry

Working Paper

Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm

Hannes Kneiding, Ainara Nova, David Balcells

Version 2 posted 25 September 2023

907

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2

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Theoretical and Computational Chemistry

Working Paper

Describing Chiral Ligands in Palladium-catalyzed Decarboxylative Asymmetric Allylic Allylation: A Critical Comparison of Three Machine Learning Approaches

Declan Galvin, Eduardo Alberto Aguilar Bejarano, David M. Rogers, Simon Woodward, Ender Özcan, Patrick J. Guiry, Grazziela Figueredo

Version 2 posted 13 May 2024

250

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Theoretical and Computational Chemistry

Working Paper

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Jose Jimenez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider

Version 1 posted 19 November 2020

1,180

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Biological and Medicinal Chemistry

Working Paper

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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Theoretical and Computational Chemistry

Working Paper

Interpretable Molecular Property Predictions Using Marginalized Graph Kernels

Yan Xiang, Yu-Hang Tang, Guang Lin, Daniel Reker

Version 1 posted 20 February 2023

448

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Polymer Science

Working Paper

Polymer Reaction Engineering meets Explainable Machine Learning

Jelena Fiosina, Philipp Sievers, Marco Drache, Sabine Beuermann

Version 1 posted 06 April 2023

386

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Theoretical and Computational Chemistry

Working Paper

Explaining compound activity predictions with a substructure-aware loss for graph neural networks

Kenza Amara, Raquel Rodriguez-Perez, José Jiménez Luna

Version 4 posted 05 April 2023

1,019

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16 results in Explainable AI in Keywords: Explainable AI

Machine learning to explain printability induced by rheology additives

CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space

Interpreting Chemisorption Strength with AutoML-based Feature Deletion Experiments

Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm

Describing Chiral Ligands in Palladium-catalyzed Decarboxylative Asymmetric Allylic Allylation: A Critical Comparison of Three Machine Learning Approaches

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

Interpretable Molecular Property Predictions Using Marginalized Graph Kernels

Polymer Reaction Engineering meets Explainable Machine Learning

Explaining compound activity predictions with a substructure-aware loss for graph neural networks

16 results in Keywords: Explainable AI