The DimeNet++ model itself is limited to a rotation-invariant mapping from the input structure to the target chemical shift tensor parameters. While the basis functions used in Eq. ( ) and Eq. ( ) themselves are rotation-equivariant, the message passing framework is rotation-invariant. Specifically, the coordinate information on each node is only used to initialize distances and angles which are invariant geometric properties. As a result, DimeNet++ (and similar frameworks) are limited to predictions of scalar targets, and in our case multiple, uncorrelated scalar values. The target shift tensor parameters, henceforth refereed to as scalar NMR parameters, fall under the assumption that the tensor parameters are independent of crystal orientation-as the powder pattern may be used to obtain the scalar NMR parameters-and therefore the parameters are invariant to rotations.