Reaction Parameters

This page lets you specify which parameters of the reaction you want to adjust.

_images/reaction_parameters.png
  1. Name

    Name of the parameters. This can be any string, it is good practice to include units.

  2. Type

    Either “Categorical” or “Numeric”, specifies whether the parameter should be treated as a number.

    Examples of categorical parameters are solvents or ligands, numeric parameters include temperature or concentration.

  3. Descriptor

    This specifies the file containing the descriptors for the parameter. It is completely optional and you can read more about it in the Chemical Descriptors <descriptors.html> section.

  4. Values

    Allowed values for the parameter, separated by commas. You can also specify your range in the format min:max|step_size. For example, 0:100|10 will generate values 0, 10, 20, …, 100. To ensure high-quality suggestions the total number of values should not be greater than 11.

  5. Conditional constraints

    This lets you specify additional constraints on the parameter. For example, if you want to ensure that the software never suggests a temperature above a solvent’s boiling point.

  6. Add Conditional Constraints

    This lets you add new conditional constraints.

  7. Adding Descriptors

    This lets you add new descriptors. You can either generate them from scratch (through SMILES or custom descriptors) or import a file with descriptors. Read more about it in the Chemical Descriptors <descriptors.html> section.

Note on numeric parameters

For best model performance, numeric parameters should be spaced roughly uniformly. If values of a parameter span multiple orders of magnitude, it is recommended to use logarithmic scale.

This can be best explained with examples:

Temperature: 90 ˚C, 105 ˚C, 120 ˚C

✔ The values are spaced uniformly, 15 ˚C apart

Substrate Equivalents: 0.8, 1.0, 1.5

✔ The values are spaced roughly uniformly, this is still fine

Catalyst Equivalents: 0.01, 0.1, 1.0

✘ The values span multiple orders of magnitude,
it would be better to use logarithmic scale

Log10 Catalyst Equivalents: -2, -1, 0

✔ The values are spaced uniformly, great solution!