Design and Application of a Screening Set for Monophosphine Ligands in Cross-Coupling

A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis

(2022) Tobias Gensch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Using Data Science To Guide Aryl Bromide Substrate Scope Analysis in a Ni/Photoredox-Catalyzed Cross-Coupling with Acetals as Alcohol-Derived Radical Sources

(2022) Stavros K. Kariofillis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Impact of Design of Experiments in the Optimisation of Catalytic Reactions in Academia

(2022) Armando Carlone et al.   SYNTHESIS-STUTTGART

Impact of Phosphine Featurization Methods in Process Development

(2022) Jennifer M. Crawford et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Bayesian reaction optimization as a tool for chemical synthesis

(2021) Benjamin J. Shields et al.   NATURE

Dreams, False Starts, Dead Ends, and Redemption: A Chronicle of the Evolution of a Chemoinformatic Workflow for the Optimization of Enantioselective Catalysts

(2021) N. Ian Rinehart et al.   ACCOUNTS OF CHEMICAL RESEARCH

Data-science driven autonomous process optimization

(2021) Melodie Christensen et al.   Communications Chemistry

Stereoconvergent and -divergent Synthesis of Tetrasubstituted Alkenes by Nickel-Catalyzed Cross-Couplings

(2021) Daniel Zell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accelerated dinuclear palladium catalyst identification through unsupervised machine learning

(2021) Julian A. Hueffel et al.   SCIENCE

Univariate classification of phosphine ligation state and reactivity in cross-coupling catalysis

(2021) Samuel H. Newman-Stonebraker et al.   SCIENCE

Development of a Computer-Guided Workflow for Catalyst Optimization. Descriptor Validation, Subset Selection, and Training Set Analysis

(2020) Jeremy J. Henle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2019) Andrew F. Zahrt et al.   SCIENCE

How to explore chemical space using algorithms and automation

(2019) Piotr S. Gromski et al.   Nature Reviews Chemistry

Computational Ligand Descriptors for Catalyst Design

(2019) Derek J. Durand et al.   CHEMICAL REVIEWS

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

(2019) Aditya Nandy et al.   ACS Catalysis

Anthropogenic biases in chemical reaction data hinder exploratory inorganic synthesis

(2019) Xiwen Jia et al.   NATURE

Synthetic organic chemistry driven by artificial intelligence

(2019) A. Filipa de Almeida et al.   Nature Reviews Chemistry

Ligand libraries for high throughput screening of homogeneous catalysts

(2018) Marc Renom-Carrasco et al.   CHEMICAL SOCIETY REVIEWS

Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts

(2018) Benjamin Meyer et al.   Chemical Science

Designing Algorithms To Aid Discovery by Chemical Robots

(2018) Alon B. Henson et al.   ACS Central Science

Ligand and solvent selection in challenging catalytic reactions

(2014) Jonathan D. Moseley et al.   JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY

Contemporary screening approaches to reaction discovery and development

(2014) Karl D. Collins et al.   Nature Chemistry

Design of Experiments (DoE) and Process Optimization. A Review of Recent Publications

(2014) Steven A. Weissman et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Designer substrate library for quantitative, predictive modeling of reaction performance

(2014) E. N. Bess et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Catalyst-Controlled Chemoselective Arylation of 2-Aminobenzimidazoles

(2012) Satoshi Ueda et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling?

(2012) Todd M. Martin et al.   Journal of Chemical Information and Modeling

Beyond the Numbers: Charting Chemical Reaction Space

(2012) Paul M. Murray et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Expansion of the Ligand Knowledge Base for Monodentate P-Donor Ligands (LKB-P)†

(2010) Jesús Jover et al.   ORGANOMETALLICS