XSMILES: interactive visualization for molecules, SMILES and XAI attribution scores

XSMILES: interactive visualization for molecules, SMILES and XAI attribution scores

Abstract Background Explainable artificial intelligence (XAI) methods have shown increasing applicability in chemistry. In this context, visualization techniques can highlight regions of a molecule to reveal their influence over a predicted property. For this purpose, some XAI techniques calculate a...

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Bibliographic Details
Main Authors: Henry Heberle, Linlin Zhao, Sebastian Schmidt, Thomas Wolf, Julian Heinrich
Format: Article
Language:English
Published: BMC 2023-01-01
Series:Journal of Cheminformatics
Subjects:
SMILES
Molecule
Explainable artificial intelligence
Visualization
Artificial intelligence
Contribution
Online Access:https://doi.org/10.1186/s13321-022-00673-w

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