List of works - Connor W. Coley

A Graph-Convolutional Neural Network Model for the Prediction of Chemical Reactivity

scholarly article published 4 October 2018

A Modular Microfluidic Technology for Systematic Studies of Colloidal Semiconductor Nanocrystals

scientific article published on 10 May 2018

A graph representation of molecular ensembles for polymer property prediction

scientific article published in 2022

A graph-convolutional neural network model for the prediction of chemical reactivity.

scientific article published on 26 November 2018

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

scientific article published on 08 August 2019

A segmented flow platform for on-demand medicinal chemistry and compound synthesis in oscillating droplets.

scientific article published on 6 June 2017

Analyzing Learned Molecular Representations for Property Prediction

scientific article published on 13 August 2019

Analyzing Learned Molecular Representations for Property Prediction

scientific article published on 30 July 2019

Automated microfluidic platform for systematic studies of colloidal perovskite nanocrystals: towards continuous nano-manufacturing

scientific article published on 24 October 2017

Autonomous discovery in the chemical sciences part I: Progress

scientific article published on 25 September 2019

Autonomous discovery in the chemical sciences part II: Outlook

scientific article published on 25 September 2019

BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules

scientific article published on 12 September 2019

Computer-Assisted Retrosynthesis Based on Molecular Similarity.

scientific article published on 16 November 2017

Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

scientific article

Correction to Analyzing Learned Molecular Representations for Property Prediction

scientific article published on 09 December 2019

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

scientific article published on 03 April 2020

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

scientific article published on 22 June 2020

Deep learning driven biosynthetic pathways navigation for natural products with BioNavi-NP

scientific article published on 10 June 2022

Direct Optimization across Computer-Generated Reaction Networks Balances Materials Use and Feasibility of Synthesis Plans for Molecule Libraries

scientific article published on 17 December 2020

Empowering natural product science with AI: leveraging multimodal data and knowledge graphs

Flow chemistry-enabled studies of rhodium-catalyzed hydroformylation reactions

scientific article published on 10 July 2018

In-Situ Microfluidic Study of Biphasic Nanocrystal Ligand-Exchange Reactions Using an Oscillatory Flow Reactor

scientific article published on 26 October 2017

In-Situ Microfluidic Study of Biphasic Nanocrystal Ligand-Exchange Reactions Using an Oscillatory Flow Reactor

Learning Retrosynthetic Planning through Simulated Experience

scientific article published on 31 May 2019

Ligand-mediated nanocrystal growth.

scientific article published on 11 February 2018

Machine Learning in Computer-Aided Synthesis Planning.

scientific article

Machine learning modeling of family wide enzyme-substrate specificity screens

scientific article published on 10 February 2022

Material-Efficient Microfluidic Platform for Exploratory Studies of Visible-Light Photoredox Catalysis

scholarly article by Connor W. Coley et al published 17 July 2017 in Angewandte Chemie

Material-Efficient Microfluidic Platform for Exploratory Studies of Visible-Light Photoredox Catalysis.

scientific article published on 26 June 2017

Multiphase Oscillatory Flow Strategy for in Situ Measurement and Screening of Partition Coefficients.

scientific article published on 5 October 2015

Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions

Optimum catalyst selection over continuous and discrete process variables with a single droplet microfluidic reaction platform

Oscillatory Microprocessor for Growth and in Situ Characterization of Semiconductor Nanocrystals

Photoredox Iridium–Nickel Dual-Catalyzed Decarboxylative Arylation Cross-Coupling: From Batch to Continuous Flow via Self-Optimizing Segmented Flow Reactor

scholarly article by Hsiao-Wu Hsieh et al published 26 March 2018 in Organic Process Research & Development

Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network ⬇️

scientific article published in January 2017

Prediction of Organic Reaction Outcomes Using Machine Learning

scientific article published on 18 April 2017

Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability

scientific article published in 2022

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

scientific article published on 13 June 2019

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

scholarly article published 5 April 2019

Retrosynthesis Prediction with Conditional Graph Logic Network ⬇️

scientific article published in January 2019

SCScore: Synthetic Complexity Learned from a Reaction Corpus.

scientific article

Scientific discovery in the age of artificial intelligence

scientific article published on 2 August 2023

The Future of Scientific Leadership is Interdisciplinary: The 2019 CAS Future Leaders Share Their Vision

scientific article published on 20 August 2020

The Synthesizability of Molecules Proposed by Generative Models

scientific article published on 06 April 2020

Uncertainty Quantification using Neural Networks for Molecular Property Prediction

scientific article published on 23 July 2020

Using Machine Learning To Predict Suitable Conditions for Organic Reactions

scientific article published on 16 November 2018

List of works by Connor W. Coley

A Graph-Convolutional Neural Network Model for the Prediction of Chemical Reactivity

A Modular Microfluidic Technology for Systematic Studies of Colloidal Semiconductor Nanocrystals

A graph representation of molecular ensembles for polymer property prediction

A graph-convolutional neural network model for the prediction of chemical reactivity.

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

A segmented flow platform for on-demand medicinal chemistry and compound synthesis in oscillating droplets.

Analyzing Learned Molecular Representations for Property Prediction

Analyzing Learned Molecular Representations for Property Prediction

Automated microfluidic platform for systematic studies of colloidal perovskite nanocrystals: towards continuous nano-manufacturing

Autonomous discovery in the chemical sciences part I: Progress

Autonomous discovery in the chemical sciences part II: Outlook

BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules

Computer-Assisted Retrosynthesis Based on Molecular Similarity.

Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

Correction to Analyzing Learned Molecular Representations for Property Prediction

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

Deep learning driven biosynthetic pathways navigation for natural products with BioNavi-NP

Direct Optimization across Computer-Generated Reaction Networks Balances Materials Use and Feasibility of Synthesis Plans for Molecule Libraries

Empowering natural product science with AI: leveraging multimodal data and knowledge graphs

Flow chemistry-enabled studies of rhodium-catalyzed hydroformylation reactions

In-Situ Microfluidic Study of Biphasic Nanocrystal Ligand-Exchange Reactions Using an Oscillatory Flow Reactor

In-Situ Microfluidic Study of Biphasic Nanocrystal Ligand-Exchange Reactions Using an Oscillatory Flow Reactor

Learning Retrosynthetic Planning through Simulated Experience

Ligand-mediated nanocrystal growth.

Machine Learning in Computer-Aided Synthesis Planning.

Machine learning modeling of family wide enzyme-substrate specificity screens

Material-Efficient Microfluidic Platform for Exploratory Studies of Visible-Light Photoredox Catalysis

Material-Efficient Microfluidic Platform for Exploratory Studies of Visible-Light Photoredox Catalysis.

Multiphase Oscillatory Flow Strategy for in Situ Measurement and Screening of Partition Coefficients.

Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions

Optimum catalyst selection over continuous and discrete process variables with a single droplet microfluidic reaction platform

Oscillatory Microprocessor for Growth and in Situ Characterization of Semiconductor Nanocrystals

Photoredox Iridium–Nickel Dual-Catalyzed Decarboxylative Arylation Cross-Coupling: From Batch to Continuous Flow via Self-Optimizing Segmented Flow Reactor

Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network ⬇️

Prediction of Organic Reaction Outcomes Using Machine Learning

Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Retrosynthesis Prediction with Conditional Graph Logic Network ⬇️

SCScore: Synthetic Complexity Learned from a Reaction Corpus.

Scientific discovery in the age of artificial intelligence

The Future of Scientific Leadership is Interdisciplinary: The 2019 CAS Future Leaders Share Their Vision

The Synthesizability of Molecules Proposed by Generative Models

Uncertainty Quantification using Neural Networks for Molecular Property Prediction

Using Machine Learning To Predict Suitable Conditions for Organic Reactions