77. A Machine Learning Approach to Model Interaction Effects: Development and Application to Alcohol Deoxyfluorination
Żurański, A. M.; Gandhi, S. S.; Doyle, A. G. J. Am. Chem. Soc. 2023, 145, 7898–7909. [DOI: 10.1021/jacs.2c13093] Link PDF
76. On the Use of Real-World Datasets for Reaction Yield Prediction
Saebi, M.; Nan, B.; Herr, J. E.; Wahlers, J.; Guo, Z.; Zurański, A. M.; Kogej, T.; Norrby, P.-O.; Doyle, A. G.; Wiest, O.; Chawla, N. V. Chem. Sci. 2023. [DOI: 10.1039/d2sc06041h] Link PDF
74. A Multi-Objective Active Learning Platform and Web App for Reaction Optimization
Torres, J. A. G.; Lau, S. H.; Anchuri, P.; Stevens, J. M.; Tabora, J. E.; Li, J.; Borovika, A.; Adams, R. P.; Doyle, A. G. J. Am. Chem. Soc. 2022, 144, 19999-20007. [DOI: 10.1021/jacs.2c08592] Link PDF Link EDBO+ web app.
69. Auto-QChem: an automated workflow for the generation and storage of DFT calculations for organic molecules
Żurański, A. M.; Wang, J. Y.; Shields, B. J.; Doyle, A. G. React. Chem. Eng. 2022, 7, 1276-1284. [DOI: 10.1039/D2RE00030J] Link PDF
68. Using Data Science to Guide Aryl Bromide Substrate Scope Analysis in a Ni/Photoredox-Catalyzed Cross-Coupling with Acetals as Alcohol-Derived Radical Sources
Kariofillis, S. K.; Jiang, S.; Żurański, A. M.; Gandhi, S. S.; Martinez Alvarado, J. I.; Doyle, A. G. J. Am. Chem. Soc. 2022, 144, 1045-1055. [DOI: 10.1021/jacs.1c12203] Link PDF
65. The Open Reaction Database
Kearnes, S. M.; Maser, M. R.; Wleklinski, M.; Kast, A.; Doyle, A. G.; Dreher, S. D.; Hawkins, J. M.; Jensen, K. F.; Coley, C. W. J. Am. Chem. Soc. 2021, 143, 18820-18826. [DOI: 10.1021/jacs.1c09820] Link PDF
64. The Evolution of Data-Driven Modeling in Organic Chemistry
Williams, W. L.; Zeng, L.; Gensch, T.; Sigman, M. S.; Doyle, A. G.; Anslyn, E. V. ACS Cent. Sci. 2021, 7, 1622-1637. [DOI: 10.1021/acscentsci.1c00535] Link PDF
62. Univariate classification of phosphine ligation state and reactivity in cross-coupling catalysis
Newman-Stonebraker, S. H.; Smith, S. R.; Borowski, J. E.; Peters, E.; Gensch, T.; Johnson, H. C.; Sigman, M. S.; Doyle, A. G. Science 2021, 374, 301-308. [DOI: 10.1126/science.ajb4213] Link PDF
61. Ni/Photoredox-Catalyzed Enantioselective Cross-Electrophile Coupling of Styrene Oxides with Aryl Iodides
Lau, S. H.; Borden, M. A.; Steiman, T. J.; Parasram, M.; Wang, L. S.; Doyle, A. G. J. Am. Chem. Soc. 2021, 143, 15873-15881. [DOI: 10.1021/jacs.1c08105] Link PDF
60. Predicting Reaction Yields via Supervised Learning
Żurański, A. M.; Martinez Alvarado, J. I.; Shields, B. J.; Doyle, A. G. Acc. Chem. Res. 2021, 54, 1856-1865. [DOI: 10.1021/acs.accounts.0c00770] Link PDF
