Viewing Convergence

You can review convergence charts after running an experiment to verify the optimization of properties.

Before you begin: Create and run an experiment. For more information, see Creating and Running Experiments.
See Also
Opening Results
Viewing Iterations
Viewing Iteration Data
Analyzing Results
Comparing Iterations
Viewing Molecule Details
  1. From the home page, click Projects, Studies, and Experiments.
  2. Open a completed experiment, and then open the Convergence tab.
  3. Review the convergence charts.

    The charts display the average predicted value over all iterations of each property you are optimizing in your experiment. Ideally, values trend towards higher desirability scores and then level off to indicate that the optimization has converged.

    You can control the display of the charts with the following tools:

    • Click to switch between raw and desirability values for all charts.
    • Click to switch between all values and the top ten for all charts.
    • Click to show or hide the legend for the chart.
    • Click to maximize or minimize the chart.
  4. Run another experiment:
    • If additional iterations are required, create a new experiment using the molecules generated and parameters used in the last iteration. For more information, see Creating and Running Experiments.
    • If you do not see convergence, try creating a new experiment with adjusted weights, desirability profile settings, maximum iterations, or other parameters.