2 papers
cs.LG2026
A Systematic Evaluation of Molecular Mixture Behavior Prediction
Roel J. Leenhouts, Nathan K. Morgan, William Green +2
Machine learning for molecular property prediction has focused largely on pure compounds, even though many practical applications depend on mixtures with intermolecular interaction…
physics.chem-ph2024
Pooling Solvent Mixtures for Solvation Free Energy Predictions
Roel J. Leenhouts, Nathan Morgan, Emad Al Ibrahim +2
Solvation free energy is an important design parameter in reaction kinetics and separation processes, making it a critical property to predict during process development. In previo…