The Open Reaction Database

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

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

Bayesian reaction optimization as a tool for chemical synthesis

(2021) Benjamin J. Shields et al.   NATURE

Chemistry Informer Libraries: Conception, Early Experience, and Role in the Future of Cheminformatics

(2021) Spencer D. Dreher et al.   ACCOUNTS OF CHEMICAL RESEARCH

High-Throughput Synthesis and Screening of Iridium(III) Photocatalysts for the Fast and Chemoselective Dehalogenation of Aryl Bromides

(2020) Velabo Mdluli et al.   ACS Catalysis

The repository Chemotion: infrastructure for sustainable research in chemistry

(2020) Pierre Tremouilhac et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A universal system for digitization and automatic execution of the chemical synthesis literature

(2020) S. Hessam M. Mehr et al.   SCIENCE

Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning

(2019) Andrew F. Zahrt et al.   SCIENCE

Enantioselective Electroreductive Coupling of Alkenyl and Benzyl Halides via Nickel Catalysis

(2019) Travis J. DeLano et al.   ACS Catalysis

Design of an in vitro biocatalytic cascade for the manufacture of islatravir

(2019) Mark A. Huffman et al.   SCIENCE

Machine Learning in Computer-Aided Synthesis Planning

(2018) Connor W. Coley et al.   ACCOUNTS OF CHEMICAL RESEARCH

Deoxyfluorination with Sulfonyl Fluorides: Navigating Reaction Space with Machine Learning

(2018) Matthew K. Nielsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2018) Derek T. Ahneman et al.   SCIENCE

A platform for automated nanomole-scale reaction screening and micromole-scale synthesis in flow

(2018) Damith Perera et al.   SCIENCE

Controlling an organic synthesis robot with machine learning to search for new reactivity

(2018) Jarosław M. Granda et al.   NATURE

Planning chemical syntheses with deep neural networks and symbolic AI

(2018) Marwin H. S. Segler et al.   NATURE

Enantiodivergent Pd-catalyzed C–C bond formation enabled through ligand parameterization

(2018) Shibin Zhao et al.   SCIENCE

Using Machine Learning To Predict Suitable Conditions for Organic Reactions

(2018) Hanyu Gao et al.   ACS Central Science

Prediction of Organic Reaction Outcomes Using Machine Learning

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

Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods

(2016) Peter S. Kutchukian et al.   Chemical Science

The FAIR Guiding Principles for scientific data management and stewardship

(2016) Mark D. Wilkinson et al.   Scientific Data

Nanomole-scale high-throughput chemistry for the synthesis of complex molecules

(2014) A. Buitrago Santanilla et al.   SCIENCE

Merging photoredox with nickel catalysis: Coupling of  -carboxyl sp3-carbons with aryl halides

(2014) Z. Zuo et al.   SCIENCE

Building a Sulfonamide Library by Eco-Friendly Flow Synthesis

(2013) Antimo Gioiello et al.   ACS Combinatorial Science