HT TSs Opt
This repository contains scripts for high-throughput generation, optimization, and featurization of TSs and catalytic cycle intermediates, along with scripts for MLR and active learning modeling and Excel spreadsheets with input data.
Publications
Gallarati, S.; Bucci, E. M.; Doyle, A. G.; Sigman, M. S. Transferable enantioselectivity models from sparse data. Nature 2026, 651, 637–646. https://www.nature.com/articles/s41586-026-10239-7