2 papers
physics.chem-ph2025
Solvaformer: an SE(3)-equivariant graph transformer for small molecule solubility prediction
Jonathan Broadbent, Michael Bailey, Mingxuan Li +6
Accurate prediction of small molecule solubility using material-sparing approaches is critical for accelerating synthesis and process optimization, yet experimental measurement is…
cs.LG2025
Distilling and exploiting quantitative insights from Large Language Models for enhanced Bayesian optimization of chemical reactions
Roshan Patel, Saeed Moayedpour, Louis De Lescure +4
Machine learning and Bayesian optimization (BO) algorithms can significantly accelerate the optimization of chemical reactions. Transfer learning can bolster the effectiveness of B…