47 citations · 48 across the 3 of their papers we have counts for
3 papers
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…
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…
Flowsheet synthesis through hierarchical reinforcement learning and graph neural networks
Laura Stops, Roel Leenhouts, Qinghe Gao +1
Process synthesis experiences a disruptive transformation accelerated by digitization and artificial intelligence. We propose a reinforcement learning algorithm for chemical proces…