Concepedia

High-throughput experimentation and machine learning-promoted synthesis of α-phosphoryloxy ketones via Ru-catalyzed P(O)O-H insertion reactions of sulfoxonium ylides

Lin An, Jingyuan Liu, Yougen Xu, Haiting Wu, Yating Chen, Yan Zhang, Lebin Su, Xiaodan Zhao, Kuangbiao Liao

Science China Chemistry · 2024 · 13 citations · 70 references

Concepts

Natural SciencesChemical EngineeringChemistryCatalysisReaction EngineeringCatalytic MechanismsHigh-throughput SynthesisRetrosynthetic AnalysisAlkyne Insertion ReactionsHigh-throughput ExperimentationInsertion ReactionsKetones

References

70

XGBoost

2016 · 48.6K citations · Full text

Computing, Computer Science, Data Science +15

Greedy function approximation: A gradient boosting machine.

Jerome H. Friedman · The Annals of Statistics · 2001 · 29K citations · Full text

Computing, Computer Science, Mathematics +17

Extended-Connectivity Fingerprints

David Rogers, Mathew Hahn · Journal of Chemical Information and Modeling · 2010 · 7.6K citations

Pharmacy, Medicinal Chemistry, Drug Design +15

Predicting reaction performance in C–N cross-coupling using machine learning

Derek T. Ahneman, Jesús G. Estrada, Shishi Lin et al. · Science · 2018 · 1.1K citations

Natural Sciences, Chemistry, Medicinal Chemistry +17

The Evolution of Chemical High-Throughput Experimentation To Address Challenging Problems in Pharmaceutical Synthesis

Shane W. Krska, Daniel A. DiRocco, Spencer D. Dreher et al. · Accounts of Chemical Research · 2017 · 355 citations

Natural Sciences, Chemistry, Analytical Chemistry +16