The dataset used for whole-spectra predictions was collected from infrared absorption spectra made public by NIST. This dataset comprises 8,754 gas-phase spectra, with absorbance magnitudes indicated at 2 cm -1 intervals between 400 and 4000 cm -1 . The spectra for different molecules have different ranges of collected absorbance and may have regions of missing or excluded values. We randomly split this dataset into 80% training, 10% validation, and 10% test data.