SMILES-X

SMILES-X is an automated pipeline that uses only molecular SMILES as input to predict physicochemical properties, such as solubility, hydration-free energy, and lipophilicity. This tool is specifically designed for small datasets (less than 1000 samples) and doesn’t require human-made descriptors. With it, users can design neural architectures through Bayesian optimization, predict molecular characteristics from a list of SMILES based on these models, and visualize elements or substructures to understand the predictions better.