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9 results in Keywords: XAI

Theoretical and Computational Chemistry

Working Paper

Ground truth explanation dataset for chemical property prediction on molecular graphs

Eugen Hruska, Liang Zhao, Fang Liu

Version 2 posted 14 December 2022

740

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Theoretical and Computational Chemistry

Working Paper

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition

Peter B. R. Hartog, Fabian Krüger, Samuel Genheden, Igor V. Tetko

Version 1 posted 03 January 2024

296

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Theoretical and Computational Chemistry

Working Paper

Why does that molecule smell?

Aditi Seshadri, Heta A. Gandhi, Geemi P. Wellawatte, Andrew D. White

Version 1 posted 08 December 2022

2,202

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Citations

Theoretical and Computational Chemistry

Working Paper

Model agnostic generation of counterfactual explanations for molecules

Geemi P Wellawatte, Aditi Seshadri, Andrew D White

Version 2 posted 06 September 2021

2,499

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Citations

Analytical Chemistry

Working Paper

Understanding the patterns that neural networks learn from chemical spectra

Laura Hannemose Rieger, Max Wilson, Tejs Vegge, Eibar Flores

Version 1 posted 14 March 2023

341

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Theoretical and Computational Chemistry

Working Paper

Explaining molecular properties with natural language

Heta A. Gandhi, Andrew D. White

Version 3 posted 03 October 2022

2,434

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Citations

Theoretical and Computational Chemistry

Working Paper

Do machines dream of atoms? Crippen's logP as a quantitative molecular benchmark for explainable AI heatmaps

Maria H. Rasmussen, Diana S. Christensen, Jan H. Jensen

Version 2 posted 01 December 2022

1,594

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Theoretical and Computational Chemistry

Review

A Perspective on Explanations of Molecular Prediction Models

Geemi P. Wellawatte, Heta A. Gandhi, Aditi Seshadri, Andrew D. White

Version 1 posted 09 December 2022

1,380

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Citations

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

858

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9 results in XAI in Keywords: XAI

Ground truth explanation dataset for chemical property prediction on molecular graphs

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition

Why does that molecule smell?

Model agnostic generation of counterfactual explanations for molecules

Understanding the patterns that neural networks learn from chemical spectra

Explaining molecular properties with natural language

Do machines dream of atoms? Crippen's logP as a quantitative molecular benchmark for explainable AI heatmaps

A Perspective on Explanations of Molecular Prediction Models

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

9 results in Keywords: XAI