Fig. 3: The roadmap of selection AI algorithms for ISMs discovery.
From: Materials discovery of ion-selective membranes using artificial intelligence
The validation criteria in this roadmap are parameters such as R-squared and Root-mean-square deviation (RMSE), which show the accuracy of the models. AI algorithms should be able to create models that have good accuracy based on experimental and computational datasets. Part of the dataset is used to train the model and part of it is used to test and validate the model. Validated models that have good accuracy can be used for ISMs discovery.
