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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

Benchmarking molecular feature attribution methods with activity cliffs

José Jiménez Luna, Miha Skalic, Nils Weskamp

Version 1 posted 17 September 2021

1,276

Downloads

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

Downloads

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

Downloads

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

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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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

Downloads

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

Downloads

1

Citations

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

Downloads

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

200

Downloads

Refine Search

13 results in Explainable AI in Keywords: Explainable AI

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

Benchmarking molecular feature attribution methods with activity cliffs

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

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

Explainable Uncertainty Quantifications for Deep Learning-Based Molecular Property Prediction

Polymer Reaction Engineering meets Explainable Machine Learning

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

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

13 results in Keywords: Explainable AI