Fig. 6

Jupyter notebook running the case study workflow. This screenshot shows the case study workflow running in a Jupyter notebook inside the virtual machine provided with the case study. The same Jupyter notebook is shown in two web browser windows arranged horizontally to enable showing multiple parts of the notebook in the same image. The left side of the image shows part of the workflow definition code, while the right side shows part of code for plotting the resulting values from the workflow run, and the resulting plot of RMSD values and training times, plotted against data set sizes