47 citations · 48 across the 3 of their papers we have counts for
Showing cs.LGShow all
2 papers · 1 filter
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…
cs.LG2022★ 47 cited
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…