Spec2Mol uses an encoder-decoder architecture for recommending molecular structures from MS/MS spectra. The Spec2Mol encoder generates spectra embeddings while the decoder reconstructs the SMILES sequence from a spectra embedding. The encoder and the decoder have been trained separately as it is shown in figure . First, the decoder is trained as part of an autoencoder architecture for reconstructing the SMILES sequence from a SMILES embedding. Next, the spectra encoder is trained such that the learnt spectra embeddings match the corresponding SMILES embeddings.