Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling

Automated iterative Csp3-C bond formation

(2022) Daniel J. Blair et al.   NATURE

Machine Learning for Chemical Reactivity The Importance of Failed Experiments

(2022) Felix Strieth-Kalthoff et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki–Miyaura Coupling

(2022) Wiktor Beker et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Evaluation guidelines for machine learning tools in the chemical sciences

(2022) Andreas Bender et al.   Nature Reviews Chemistry

Bayesian reaction optimization as a tool for chemical synthesis

(2021) Benjamin J. Shields et al.   NATURE

Automated synthesis of prexasertib and derivatives enabled by continuous-flow solid-phase synthesis

(2021) Chenguang Liu et al.   Nature Chemistry

Protodeboronation of (Hetero)Arylboronic Esters: Direct versus Prehydrolytic Pathways and Self-/Auto-Catalysis

(2021) Hannah L. D. Hayes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Data-science driven autonomous process optimization

(2021) Melodie Christensen et al.   Communications Chemistry

Use of the p-values as a size-dependent function to address practical differences when analyzing large datasets

(2021) Estibaliz Gómez-de-Mariscal et al.   Scientific Reports

Automated radial synthesis of organic molecules

(2020) Sourav Chatterjee et al.   NATURE

Uncertainty Quantification Using Neural Networks for Molecular Property Prediction

(2020) Lior Hirschfeld et al.   Journal of Chemical Information and Modeling

Computational planning of the synthesis of complex natural products

(2020) Barbara Mikulak-Klucznik et al.   NATURE

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

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

The digitization of organic synthesis

(2019) Ian W. Davies   NATURE

A robotic platform for flow synthesis of organic compounds informed by AI planning

(2019) Connor W. Coley et al.   SCIENCE

The Molecular Industrial Revolution: Automated Synthesis of Small Molecules

(2018) Melanie Trobe et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Mapping the dark space of chemical reactions with extended nanomole synthesis and MALDI-TOF MS

(2018) Shishi Lin et al.   SCIENCE

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

(2018) Tomasz Klucznik et al.   Chem

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

(2018) Jarosław M. Granda et al.   NATURE

Reconfigurable system for automated optimization of diverse chemical reactions

(2018) Anne-Catherine Bédard et al.   SCIENCE

Organic synthesis in a modular robotic system driven by a chemical programming language

(2018) Sebastian Steiner et al.   SCIENCE

Base-Catalyzed Aryl-B(OH)2 Protodeboronation Revisited: From Concerted Proton Transfer to Liberation of a Transient Aryl Anion

(2017) Paul A. Cox et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predicting the outcomes of organic reactions via machine learning: are current descriptors sufficient?

(2017) G. Skoraczyński et al.   Scientific Reports

Protodeboronation of Heteroaromatic, Vinyl, and Cyclopropyl Boronic Acids: pH–Rate Profiles, Autocatalysis, and Disproportionation

(2016) Paul A. Cox et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Priori Estimation of Organic Reaction Yields

(2015) Fateme S. Emami et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ligand-Free, Palladium-Catalyzed Dihydrogen Generation from TMDS: Dehalogenation of Aryl Halides on Water

(2015) Anish Bhattacharjya et al.   ORGANIC LETTERS

Synthesis of many different types of organic small molecules using one automated process

(2015) J. Li et al.   SCIENCE

Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

(2015) Dávid Bajusz et al.   Journal of Cheminformatics

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

(2014) A. Buitrago Santanilla et al.   SCIENCE

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

A General Solution for Unstable Boronic Acids: Slow-Release Cross-Coupling from Air-Stable MIDA Boronates

(2009) David M. Knapp et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY