Fig. 5: Using computational and experimental data for Ai-based material discovery.
From: Materials discovery of ion-selective membranes using artificial intelligence
Computational chemistry can improve the datasets used in material discovery with theoretical studies, and along with the properties that can be observed in the laboratory, atomic properties (which can be studied in computational chemistry) can also be entered into the dataset. In this way, the accuracy and reliability of the AI-based material discovery will increase92.
