fig3
Figure 3. Replacing MLPs in the output block of the NeqIP[11] model with KANs employing B-spline and Gaussian basis functions. e and α stand for the lengths of the edges and the angles between the edges in the cluster. Substituting the MLP with the B-spline bases KAN improves prediction accuracy and significantly shortens the training time. MLPs: Multi-layer perceptrons; KANs: Kolmogorov-Arnold Networks; NeqIP: Neural equivariant interatomic potentials.
