Using Jupyter Notebooks for re-training machine learning models

Using Jupyter Notebooks for re-training machine learning models

Abstract Machine learning (ML) models require an extensive, user-driven selection of molecular descriptors in order to learn from chemical structures to predict actives and inactives with a high reliability. In addition, privacy concerns often restrict the access to sufficient data, leading to model...

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Bibliographic Details
Main Authors: Aljoša Smajić, Melanie Grandits, Gerhard F. Ecker
Format: Article
Language:English
Published: BMC 2022-08-01
Series:Journal of Cheminformatics
Subjects:
Classification models
Transporter proteins
Decentralization
Re-training
Jupyter Notebook
Online Access:https://doi.org/10.1186/s13321-022-00635-2

Internet

https://doi.org/10.1186/s13321-022-00635-2

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