Harnessing Shannon entropy-based descriptors in machine learning models to enhance the prediction accuracy of molecular properties

Harnessing Shannon entropy-based descriptors in machine learning models to enhance the prediction accuracy of molecular properties

Abstract Accurate prediction of molecular properties is essential in the screening and development of drug molecules and other functional materials. Traditionally, property-specific molecular descriptors are used in machine learning models. This in turn requires the identification and development of...

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Bibliographic Details
Main Authors: Rajarshi Guha, Darrell Velegol
Format: Article
Language:English
Published: BMC 2023-05-01
Series:Journal of Cheminformatics
Subjects:
SMILES
Shannon entropy
SEF
Deep neural networks
MLP
GNN
Online Access:https://doi.org/10.1186/s13321-023-00712-0

Internet

https://doi.org/10.1186/s13321-023-00712-0

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