Bayesian-optimization-assisted discovery of stereoselective aluminum complexes for ring-opening polymerization of racemic lactide
| dc.contributor.author | Wang, Xiaoqian | en |
| dc.contributor.author | Huang, Yang | en |
| dc.contributor.author | Xie, Xiaoyu | en |
| dc.contributor.author | Liu, Yan | en |
| dc.contributor.author | Huo, Ziyu | en |
| dc.contributor.author | Lin, Maverick | en |
| dc.contributor.author | Xin, Hongliang | en |
| dc.contributor.author | Tong, Rong | en |
| dc.date.accessioned | 2023-11-27T14:24:05Z | en |
| dc.date.available | 2023-11-27T14:24:05Z | en |
| dc.date.issued | 2023-06-20 | en |
| dc.description.abstract | Stereoselective ring-opening polymerization catalysts are used to produce degradable stereoregular poly(lactic acids) with thermal and mechanical properties that are superior to those of atactic polymers. However, the process of discovering highly stereoselective catalysts is still largely empirical.We aim to develop an integrated computational and experimental framework for efficient, predictive catalyst selection and optimization. As a proof of principle, we have developed a Bayesian optimization workflow on a subset of literature results for stereoselective lactide ring-opening polymerization, and using the algorithm, we identify multiple new Al complexes that catalyze either isoselective or heteroselective polymerization. In addition, feature attribution analysis uncovers mechanistically meaningful ligand descriptors, such as percent buried volume (%Vbur) and the highest occupied molecular orbital energy (Eāāāā), that can access quantitative and predictivemodels for catalyst development. | en |
| dc.description.sponsorship | This work was supported by the Jeffress Trust Awards (R.T. and H.X.), and the National Science Foundation (CHE-1807911 to R.T., and CBET-1845531 to H.X.). | en |
| dc.description.version | Published version | en |
| dc.format.mimetype | application/pdf | en |
| dc.identifier.doi | https://doi.org/10.1038/s41467-023-39405-5 | en |
| dc.identifier.uri | http://hdl.handle.net/10919/116690 | en |
| dc.identifier.volume | 14 | en |
| dc.language.iso | en | en |
| dc.publisher | Nature Research | en |
| dc.rights | Creative Commons Attribution 4.0 International | en |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | en |
| dc.title | Bayesian-optimization-assisted discovery of stereoselective aluminum complexes for ring-opening polymerization of racemic lactide | en |
| dc.title.serial | Nature Communications | en |
| dc.type | Article - Refereed | en |
| dc.type.dcmitype | Text | en |