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Analytical Chemistry

Working Paper

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

Connor W. Coley, William H. Green, Klavs F. Jensen

Version 1 posted 05 April 2019

2,159

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Theoretical and Computational Chemistry

Working Paper

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green

Version 2 posted 23 September 2021

400

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Theoretical and Computational Chemistry

Working Paper

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

Michael Fortunato, Connor W. Coley, Brian Barnes, Klavs F. Jensen

Version 1 posted 31 March 2020

755

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1

Citations

Theoretical and Computational Chemistry

Working Paper

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

Michael Fortunato, Connor W. Coley, Brian Barnes, Klavs F. Jensen

Version 1 posted 07 February 2020

986

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1

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Theoretical and Computational Chemistry

Working Paper

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

Connor W. Coley, Wengong Jin, Luke Rogers, Timothy F. Jamison, Tommi S Jaakkola, William H. Green, Regina Barzilay, Klavs F. Jensen

Version 1 posted 04 October 2018

1,553

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Theoretical and Computational Chemistry

Working Paper

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

Thomas J. Struble, Connor W. Coley, Klavs F. Jensen

Version 1 posted 28 August 2019

1,172

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Extracting Structured Data from Organic Synthesis Procedures Using a Fine-Tuned Large Language Model

Qianxiang Ai, Fanwang Meng, Jiale Shi, Brenden Pelkie, Connor W. Coley

Version 1 posted 08 April 2024

309

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7 results in Connor W. Coley in Authors: Connor W. Coley

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

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

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

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

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

Extracting Structured Data from Organic Synthesis Procedures Using a Fine-Tuned Large Language Model

7 results in Authors: Connor W. Coley