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physics.chem-ph2025★ 1 cited
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★ 1 cited
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…