TranSpec

## Details of the Training-Data fileIt includes the SMILES of all the molecules in QM9S, as well as the files of infrared and Raman spectra, where the first column is SMILES and the first line is the frequency value of 3000 points from 0-4000cm^-1. The other columns are the spectral intensity values corresponding to SMILES.Includes SMILES and IR spectra files from QM14S, where SMILES is not present in the spectra file, and the lines in the two files correspond to each other.<br>## Details of the Results fileIt includes the correct SMILES of the QM9S datasets, the SMILES candidate results obtained by different models, and the parameters of the corresponding models. Finally, it also provides the SMILES candidate results after model fusion.<br>## Details of Isomer-Distinguish fileIt contains candidate results for the QM9S test sets of isomers, where the first column is the correct SMILES, and columns 2 through 11 are the predicted Top1 to Top10 SMILES, with the isomers in adjacent rows and an empty row inserted in each of the different groups.<br>## Details of the Group-Recognition fileIt contains the correct SMILES graphs for the 12 functional groups tested in the QM9S datasets, as well as the Top1 predicted results.