Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagrams
The performance of a model is dependent on the quality and information content of the data used to build it. By applying machine learning approaches to a standard chemical dataset, we developed a 4-class classification algorithm that is able to predict the hydrogen bond network dimensionality that a...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
Royal Society of Chemistry
2020
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