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...
Main Authors: | , , |
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Format: | Article |
Language: | English |
Published: |
BMC
2022-08-01
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Series: | Journal of Cheminformatics |
Subjects: | |
Online Access: | https://doi.org/10.1186/s13321-022-00635-2 |