Table 2 Different descriptors for energy-based AI models.
From: Materials discovery of ion-selective membranes using artificial intelligence
Application | Membranes | Important descriptors | Labels | Ref. |
|---|---|---|---|---|
MD | PET membranes | ∙ Average pore radius ∙ Electrostatic interaction | ✓ Ion transport rate ✓ Ion selectivity | |
MD | - | ∙ Pore size ∙ Energy barriers ∙ Ion type ∙ Membrane surface charge ∙ Ion dehydration mechanism | ✓ Ion transport rate ✓ Ion selectivity | |
MD | 2D-Vermiculite membranes | ∙ Channel dimension ∙ Inter-surface distance ∙ Driving forces | ✓ Ion transport rate ✓ Ion selectivity | |
MD | Graphene oxide (GO) membranes | ∙ Channels dimension ∙ Different layers of water ∙ Ionic charge | ✓ Ion transport rate ✓ Ion selectivity | |
DFT | Manganese oxide (λ-MnO2)/graphene | ∙ Electronic conductivity ∙ Band gap ∙ Degree of hybridization ∙ Diffusion energy barrier | ✓ Ion selectivity ✓ Ion conductivity |
