BO

class almos.bo.bo(**kwargs)

Active Learning class using Bayesian Optimization with EDBOplus.

Parameters

csv_namestr

Name of the CSV file containing the database. (i.e. 'FILE.csv').

ystr

Name of the column(s) containing the response variable(s) in the input CSV file. - For a single column, just provide the column name as a string (e.g., 'solubility'). - To optimize two columns simultaneously, provide a list in the format: [y1,y2]

where y1 and y2 are the names of the columns (e.g., '[yield,ee]').

namestr

Name of the column containing the molecule names in the input CSV file (i.e. 'names').

ignorelist, default=[]

List containing the columns of the input CSV file that will be ignored during the BO process (i.e. --ignore "[name,SMILES]"). The descriptors will be included in the final CSV file. The y value, name column and batch column are automatically ignored.

batch_numberint, default=0

Number of the batch to be processed. The CSV file is always taken from the specified batch folder, and a new folder named 'batch_{batch_number+1}' will be generated for the output.

n_expsint, default=1

Specifies the number of new points for exploration and exploitation in the next batch.

reversebool, default=False

If False (default), the target value (y) is maximized. If True, the target value is minimized.