Article

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

2020-11-19

Abstract excerpt

Graph neural networks are able to solve certain drug discovery tasks such as molecular property prediction and de novo molecule generation. However, these models are considered 'black-box' and 'hard-to-debug'. This study aimed to improve modeling transparency for rational molecular design by applying the integrated gradients explainable artificial intelligence (XAI) approach for graph neural network models. Models...

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Literature Corpus work: 8e9dde02-7666-58b0-b0d3-88e99da3020c
DOI: 10.26434/chemrxiv.13252286.v1

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