LAUSR

Interpretable Graph-Network-Based Machine Learning Models via Molecular Fragmentation.

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2 Published in 2023 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.2c01308

Abstract: Chemists have long benefitted from the ability to understand and interpret the predictions of computational models. With the current shift to more complex deep learning models, in many situations that utility is lost. In this… read more here.

Keywords: graph network; interpretable graph; machine learning; learning models ... See more keywords