Datasets for "Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligence"

This upload contains the datasets and checkpoints used for the experiments in: Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligence Frank Hu, Jonathan M. Tubb, Dimitris Argyropoulos, Sergey Golotvin, Mikhail Elyashberg, Grant M. Rotskoff, Matthew W. Kanan, and Thomas E. Markland The zip files uploaded are as follows: experimental.zip: Training data and splits for BMRB experimental spectra and molecules pretraining.zip: Training data and splits for substructure-to-structure transformer training multitask.zip: Training data and splits for spectrum-to-structure/substructure multitask model training checkpoints.zip: Model checkpoints for all models used in the paper For more descriptions of how to use each dataset, unzip the file and see the README contained.