Molecules Enter the Model Before the Model Enters Chemistry
TL;DR for operators A molecule does not enter an AI system in a neutral form. Before a model predicts a property, generates a candidate, plans a reaction, or searches for similar compounds, a team has already decided which aspects of the molecule the model can readily see. The review by Sanjanasri JP, Pratiti Bhadra, N. Sukumar, and Soman KP makes this representation problem accessible through an NLP-oriented lens.1 Its central finding is not that one representation wins. It is that no reviewed representation captures every structural detail required across applications. ...