A unified ML framework for solubility prediction across organic solvents
Antony D. Vassileiou, Murray N. Robertson, Bruce G. Wareham, Mithushan Soundaranathan, Sara Ottoboni, Alastair J. Florence, Thoralf Hartwig, Blair F. Johnston · Digital Discovery · 2023
A generic framework for enhancing an initial solubility prediction with ML, even with simple methods and a modestly sized, sparse dataset. We dissect the setup to show the model “locking on” to the target system as more data are made available.