Learning organo‐transition metal catalyzed reactions by graph neural networks

Permutation Invariant Graph-to-Sequence Model for Template-Free Retrosynthesis and Reaction Prediction

(2022) Zhengkai Tu et al.   Journal of Chemical Information and Modeling

Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery

(2022) Zhengkai Tu et al.   Chemical Science

Multilabel Classification Models for the Prediction of Cross-Coupling Reaction Conditions

(2021) Michael R. Maser et al.   Journal of Chemical Information and Modeling

Machine Learning for Chemical Reactions

(2021) Markus Meuwly   CHEMICAL REVIEWS

Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits

(2021) Mikołaj Sacha et al.   Journal of Chemical Information and Modeling

The 25th Anniversary of the Buchwald–Hartwig Amination: Development, Applications, and Outlook

(2019) Paola A. Forero-Cortés et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction

(2019) Philippe Schwaller et al.   ACS Central Science

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

(2018) Derek T. Ahneman et al.   SCIENCE

“Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models

(2018) Philippe Schwaller et al.   Chemical Science

Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory

(2018) Tomasz Klucznik et al.   Chem

Prediction of Organic Reaction Outcomes Using Machine Learning

(2017) Connor W. Coley et al.   ACS Central Science

Computer-Assisted Synthetic Planning: The End of the Beginning

(2016) Sara Szymkuć et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Neural Networks for the Prediction of Organic Chemistry Reactions

(2016) Jennifer N. Wei et al.   ACS Central Science

Transition metal-catalyzed N-arylations of amidines and guanidines

(2012) Tom R. M. Rauws et al.   CHEMICAL SOCIETY REVIEWS

Palladium-catalyzed coupling of functionalized primary and secondary amines with aryl and heteroaryl halides: two ligands suffice in most cases

(2010) Debabrata Maiti et al.   Chemical Science

No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms

(2009) Jonathan H. Chen et al.   Journal of Chemical Information and Modeling