CASCADE stands for ChemicAl Shift CAlculation with DEep learning. It is a stereochemically and conformationally aware online calculator for ¹³C and ¹H NMR chemical shifts using a Message Passing Graph Neural Network. It is developed in the Paton group at Colorado State University.

The webserver uses the Exp22K-FF-GPR model published in the CASCADE-2.0 Paper for the ¹³C NMR shift prediction with an accuracy 0.78 ppm against experimental data. The same architecture is used for ¹H NMR prediction, but this model is trained on the DFT8K dataset from the CASCADE-1.0 Paper with an accuracy of 0.07 ppm against DFT chemical shifts. The current scope of the model is neutral organic molecules consisting of C, H, N, O, S, P, F, and Cl atoms. Additionally, molecules with Si, Br, and I atoms and formal charge are supported for ¹³C NMR prediction. To use, enter a SMILES string in the text box above (or use the drawing tool) and press submit. Chemical shifts for individual conformers as well as the ensemble average will be predicted. You can view 3D depictions of all conformers used to make predictions and download predictions once the analysis is complete. Some guidelines for using the webserver has been posted on the About page.