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Explainable machine learning

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2 results in Keywords: Explainable machine learning

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Category: Theoretical and Computational Chemistry

ACES-GNN: Can Graph Neural Network Learn to Explain Activity Cliffs?

, Authors: Xu Chen, Dazhou Yu, Liang Zhao, Fang Liu

Version 2 posted 30 June 2025

528

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Category: Materials Chemistry

Extracting Structural Motifs from Pair Distribution Function Data of Nanostructures using Explainable Machine Learning

, Authors: Andy S. Anker, Emil T. S. Kjær, Mikkel Juelsholt, Troels Lindahl Christiansen, Susanne Linn Skjærvø, Mads Ry Vogel Jørgensen, Innokenty Kantor, Daniel Risskov Sørensen, Simon J. L. Billinge, Raghavendra Selvan, Kirsten Marie Ørnsbjerg Jensen

Version 1 posted 25 April 2022

442

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ISSN 2573-2293 (Online) ChemRxiv Archive

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