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A Primer about Machine Learning in Catalysis - A Tutorial with Code
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DOI：10.1002/cctc.202000234.png)
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摘要
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Based on a well-edited dataset from literature by Schmack et al. this manuscript provides a tutorial-like introduction to Machine Learning (ML) and Data Science (DS) based on the actual programming code in the Python programming language. The study will not only try to illustrate a ML workflow, but will also show important tasks like hyperparameter tuning and data pre-processing which often cover much of the time of an actual study. Moreover, the study spans from classical ML methods to Deep Learning with Neural Networks.
Keyword:
Data Science
Machine Learning
Catalysis
Deep Learning
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