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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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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

Benchmarking molecular feature attribution methods with activity cliffs

José Jiménez Luna, Miha Skalic, Nils Weskamp

Version 1 posted 17 September 2021

1,342

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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

"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

203

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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

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

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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Theoretical and Computational Chemistry

Working Paper

Explainable Uncertainty Quantifications for Deep Learning-Based Molecular Property Prediction

Chu-I Yang, Yi-Pei Li

Version 1 posted 12 September 2022

541

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16 results in explainable AI in Keywords: explainable AI

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Machine learning to explain printability induced by rheology additives

Benchmarking molecular feature attribution methods with activity cliffs

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

Interpreting Chemisorption Strength with AutoML-based Feature Deletion Experiments

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

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

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

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

Explainable Uncertainty Quantifications for Deep Learning-Based Molecular Property Prediction

16 results in Keywords: explainable AI