Data for: Setting New Benchmarks in AI-driven Infrared Structure Elucidation

This is data accompanying the paper: Setting New Benchmarks in AI-driven Infrared Structure Elucidation. Specifically, it contains a checkpoint of the best model and the pseudo experimental spectra generated as part of the work. Model Checkpoint: Checkpoint file: ir_ps_75_learned_gated_linear_augment_combined_last.ckpt Preprocessor file: preprocessor.pkl Overrides: overides.yaml This model was trained with a patchsize of 75, learned positional embeddings, gated linear units enabled and with all augmentation methods for 30 epochs. Pseudo-Experimental Spectra: pseudo_experimental.zip contains pseudo-experimental spectra mimicking real spectra for a total of 700.000 molecules. The data comes in the form of a HuggingFace dataset.