Consequently, we chose the naive model as the primary null baseline for representational anomaly generation. The null and VAE models generated both valid and invalid SELFIES containing troublesome tokens (Table ). We observe that the SELFIES module deals with troublesome token-containing but valid SELFIES in two ways: 1) It transforms the string by discarding tokens sequentially until the troublesome token is correctly accommodated at a disconnection point in the molecular structure (Figure A), or 2) It discards the troublesome token altogether to validate the string (Figure ).