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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

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Organic Chemistry

Working Paper

Data-Efficient, Chemistry-Aware Machine Learning Predictions of Diels–Alder Reaction Outcomes

Angus Keto, Taicheng Guo, Morgan Underdue, Thijs Stuyver, Connor Coley, Xiangliang Zhang, Elizabeth Krenske, Olaf Wiest

Version 1 posted 06 March 2024

520

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Theoretical and Computational Chemistry

Working Paper

A Physics-Inspired Approach to the Understanding of Molecular Representations and Models

Luke Dicks, David Graff, Kirk Jordan, Connor Coley, Edward Pyzer-Knapp

Version 1 posted 11 December 2023

751

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Organic Chemistry

Working Paper

Rapid Prediction of Conformationally-Dependent DFT-Level Descriptors using Graph Neural Networks for Carboxylic Acids and Alkyl Amines

Brittany Haas, Melissa Hardy, Shree Sowndarya S. V., Keir Adams, Connor Coley, Robert Paton, Matthew Sigman

Version 1 posted 23 February 2024

845

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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

Citations

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

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

303

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Polymer Science

Working Paper

Molecular Signatures of the Glass Transition in Polymers

Tianyi Jin, Connor Coley, Alfredo Alexander-Katz

Version 1 posted 04 May 2022

396

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Theoretical and Computational Chemistry

Working Paper

Analyzing Learned Molecular Representations for Property Prediction

Kevin Yang, Kyle Swanson, Wengong Jin, Connor Coley, philipp eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian P. Kelley, miriam mathea, Andrew Palmer, Volker Settels, Tommi S Jaakkola, Klavs F. Jensen, Regina Barzilay

Version 3 posted 30 July 2019

1,980

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2

Citations

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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15 results in Connor Coley in Authors: Connor Coley

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

Data-Efficient, Chemistry-Aware Machine Learning Predictions of Diels–Alder Reaction Outcomes

A Physics-Inspired Approach to the Understanding of Molecular Representations and Models

Rapid Prediction of Conformationally-Dependent DFT-Level Descriptors using Graph Neural Networks for Carboxylic Acids and Alkyl Amines

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

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

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

Molecular Signatures of the Glass Transition in Polymers

Analyzing Learned Molecular Representations for Property Prediction

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

15 results in Authors: Connor Coley