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
Abstract
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.
Topics & Concepts
SolubilitySimple (philosophy)Computer scienceBiological systemData miningProcess engineeringChemistryBiochemical engineeringOrganic chemistryEngineeringPhilosophyBiologyEpistemologyComputational Drug Discovery MethodsCrystallization and Solubility StudiesAnalytical Chemistry and Chromatography