Maximilian Zinke

CAUSTIC: conformation-aware uncertainty and shift prediction from protein conformer ensembles

CAUSTIC is a PaiNN equivariant graph neural network that predicts protein backbone NMR chemical shifts (H, HA, N, CA, CB, C') with calibrated uncertainties from PDB, mmCIF or AlphaFold structures. This record archives the source code of the caustic-nmr Python package together with the bundled ONNX model weights and pos...