signature 3 confidence
Sign3 predictions should come along with a confidence measure. That is, for each predicted molecule, a real value which quantify the similarity of the Xs to the Xs in the train set. So we want to get a confidence of 1.0 for predictions of molecules that are in the train-set and lower values as we depart from it.
Options:
- a distance based on a specific chemistry space
- a robustness score based on gaussian perturbations