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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

1,134

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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

1,276

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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

201

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Theoretical and Computational Chemistry

Working Paper

ChemInformatics Model Explorer (CIME): Exploratory analysis of chemical model explanations

Christina Humer, Henry Heberle, Floriane Montanari, Thomas Wolf, Florian Huber, Ryan Henderson, Julian Heinrich, Marc Streit

Version 1 posted 01 December 2021

493

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Theoretical and Computational Chemistry

Working Paper

CrabNet for explainable deep learning in materials science: bridging the gap between academia and industry

Anthony Wang, Mahamad Salah Mahmoud, Mathias Czasny, Aleksander Gurlo

Version 1 posted 21 October 2021

790

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Biological and Medicinal Chemistry

Working Paper

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

Samuel Homberg, Menke Janosch, Garrett M. Morris, Oliver Koch

Version 1 posted 08 May 2023

403

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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

578

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1

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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

395

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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

327

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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

495

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Refine Search

13 results in explainable ai in Keywords: explainable ai

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Benchmarking molecular feature attribution methods with activity cliffs

Interpreting Chemisorption Strength with AutoML-based Feature Deletion Experiments

ChemInformatics Model Explorer (CIME): Exploratory analysis of chemical model explanations

CrabNet for explainable deep learning in materials science: bridging the gap between academia and industry

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

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

Interpretable Molecular Property Predictions Using Marginalized Graph Kernels

Polymer Reaction Engineering meets Explainable Machine Learning

Explainable Uncertainty Quantifications for Deep Learning-Based Molecular Property Prediction

13 results in Keywords: explainable ai